diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index d873c8f6d1..5e93f2a272 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -6,10 +6,13 @@ else()
 endif()
 option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT})
 
+
+
+
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.10.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "1c203b7fd462d9934834f643f09f3c06" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index 5e309c3ed0..f12cfb7336 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -61,6 +61,7 @@ An alphabetic list of general LAMMPS commands.
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
+   * :doc:`labelmap <labelmap>`
    * :doc:`lattice <lattice>`
    * :doc:`log <log>`
    * :doc:`mass <mass>`
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index e1a5f7741d..b92d817d87 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -175,6 +175,12 @@ and parsing files or arguments.
 .. doxygenfunction:: is_double
    :project: progguide
 
+.. doxygenfunction:: is_id
+   :project: progguide
+
+.. doxygenfunction:: is_type
+   :project: progguide
+
 Potential file functions
 ^^^^^^^^^^^^^^^^^^^^^^^^
 
@@ -205,6 +211,9 @@ Argument processing
 .. doxygenfunction:: expand_args
    :project: progguide
 
+.. doxygenfunction:: expand_type
+   :project: progguide
+
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 79eccf037b..b2a3c3cafb 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -5453,6 +5453,11 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    Mass command must set a type from 1-N where N is the number of atom
    types.
 
+*Invalid label2type() function syntax in variable formula*
+   The first argument must be a label map kind (atom, bond, angle,
+   dihedral, or improper) and the second argument must be a valid type
+   label that has been assigned to a numeric type.
+
 *Invalid use of library file() function*
    This function is called through the library interface.  This
    error should not occur.  Contact the developers if it does.
@@ -5585,9 +5590,18 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *LJ6 off not supported in pair_style buck/long/coul/long*
    Self-explanatory.
 
+*Label map is incomplete: all types must be assigned a unique type label*
+   For a given type-kind (atom types, bond types, etc.) to be written to
+   the data file, all associated types must be assigned a type label, and
+   each type label can be assigned to only one numeric type.
+
 *Label wasn't found in input script*
    Self-explanatory.
 
+*Labelmap command before simulation box is defined*
+   The labelmap command cannot be used before a read_data,
+   read_restart, or create_box command.
+
 *Lattice orient vectors are not orthogonal*
    The three specified lattice orientation vectors must be mutually
    orthogonal.
@@ -5863,6 +5877,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Must not have multiple fixes change box parameter ...*
    Self-explanatory.
 
+*Must read Angle Type Labels before Angles*
+   An Angle Type Labels section of a data file must come before the Angles section.
+
+*Must read Atom Type Labels before Atoms*
+   An Atom Type Labels section of a data file must come before the Atoms section.
+
 *Must read Atoms before Angles*
    The Atoms section of a data file must come before an Angles section.
 
@@ -5893,6 +5913,15 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    The Atoms section of a data file must come before a Velocities
    section.
 
+*Must read Bond Type Labels before Bonds*
+   A Bond Type Labels section of a data file must come before the Bonds section.
+
+*Must read Dihedral Type Labels before Dihedrals*
+   An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+*Must read Improper Type Labels before Impropers*
+   An Improper Type Labels section of a data file must come before the Impropers section.
+
 *Must re-specify non-restarted pair style (xxx) after read_restart*
    For pair styles, that do not store their settings in a restart file,
    it must be defined with a new 'pair_style' command after read_restart.
@@ -7849,6 +7878,10 @@ keyword to allow for additional bonds to be formed
    Number of local atoms times number of columns must fit in a 32-bit
    integer for dump.
 
+*Topology type exceeds system topology type*
+   The number of bond, angle, etc types exceeds the system setting. See
+   the create_box or read_data command for how to specify these values.
+
 *Tree structure in joint connections*
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
@@ -7873,6 +7906,13 @@ keyword to allow for additional bonds to be formed
 *Two groups cannot be the same in fix spring couple*
    Self-explanatory.
 
+*The %s type label %s is already in use for type %s*
+   For a given type-kind (atom types, bond types, etc.), a given type
+   label can be assigned to only one numeric type.
+
+*Type label string %s for %s type %s is invalid*
+   See the labelmap command documentation for valid type labels.
+
 *Unable to initialize accelerator for use*
    There was a problem initializing an accelerator for the gpu package
 
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index b4f14bccfa..715f13f09b 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -34,6 +34,7 @@ Settings howto
    :maxdepth: 1
 
    Howto_2d
+   Howto_type_labels
    Howto_triclinic
    Howto_thermostat
    Howto_barostat
diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
new file mode 100644
index 0000000000..ec32aff95f
--- /dev/null
+++ b/doc/src/Howto_type_labels.rst
@@ -0,0 +1,126 @@
+Type labels
+===========
+
+.. versionadded:: TBD
+
+Each atom in LAMMPS has an associated numeric atom type. Similarly,
+each bond, angle, dihedral, and improper is assigned a bond type,
+angle type, and so on.  The primary use of these types is to map
+potential (force field) parameters to the interactions of the atom,
+bond, angle, dihedral, and improper.
+
+By default, type values are entered as integers from 1 to Ntypes
+wherever they appear in LAMMPS input or output files.  The total number
+Ntypes for each interaction is "locked in" when the simulation box
+is created.
+
+A recent addition to LAMMPS is the option to use strings - referred
+to as type labels - as an alternative.  Using type labels instead of
+numeric types can be advantageous in various scenarios.  For example,
+type labels can make inputs more readable and generic (i.e. usable through
+the :doc:`include command <include>` for different systems with different
+numerical values assigned to types.  This generality also applies to
+other inputs like data files read by :doc:`read_data <read_data>` or
+molecule template files read by the :doc:`molecule <molecule>`
+command.  See below for a list of other commands that can use
+type labels in different ways.
+
+LAMMPS will *internally* continue to use numeric types, which means
+that many previous restrictions still apply.  For example, the total
+number of types is locked in when creating the simulation box, and
+potential parameters for each type must be provided even if not used
+by any interactions.
+
+A collection of type labels for all type-kinds (atom types, bond types,
+etc.) is stored as a "label map" which is simply a list of numeric types
+and their associated type labels.  Within a type-kind, each type label
+must be unique.  It can be assigned to only one numeric type.  To read
+and write type labels to data files for a given type-kind, *all*
+associated numeric types need have a type label assigned.  Partial
+maps can be saved with the :doc:`labelmap write <labelmap>` command
+and read back with the :doc:`include <include>` command.
+
+Valid type labels can contain most ASCII characters, but cannot start
+with a number, a '#', or a '*'.  Also, labels must not contain whitespace
+characters.  When using the :doc:`labelmap command <labelmap>` in the
+LAMMPS input, if certain characters appear in the type label, such as
+the single (') or double (") quote or the '#' character, the label
+must be put in either double, single, or triple (""") quotes.  Triple
+quotes allow for the most generic type label strings, but they require
+to have a leading and trailing blank space.  When defining type labels
+the blanks will be ignored. Example:
+
+.. code-block:: LAMMPS
+
+   labelmap angle 1 """ C1'-C2"-C3# """
+
+This command will map the string ```C1'-C2"-C3#``` to the angle type 1.
+
+There are two ways to define label maps.  One is via the :doc:`labelmap
+<labelmap>` command.  The other is via the :doc:`read_data <read_data>`
+command.  A data file can have sections such as *Atom Type Labels*, *Bond
+Type Labels*, etc., which assign type labels to numeric types.  The
+label map can be written out to data files by the :doc:`write_data
+<write_data>` command.  This map is also written to and read from
+restart files, by the :doc:`write_restart <write_restart>` and
+:doc:`read_restart <read_restart>` commands.
+
+----------
+
+Use of type labels in LAMMPS input or output
+""""""""""""""""""""""""""""""""""""""""""""
+
+Many LAMMPS input script commands that take a numeric type as an
+argument can use the associated type label instead.  If a type label
+is not defined for a particular numeric type, only its numeric type
+can be used.
+
+This example assigns labels to the atom types, and then uses the type
+labels to redefine the pair coefficients.
+
+.. code-block:: LAMMPS
+
+   pair_coeff 1 2 1.0 1.0              # numeric types
+   labelmap atom 1 C 2 H
+   pair_coeff C H 1.0 1.0              # type labels
+
+Adding support for type labels to various commands is an ongoing
+project.  If an input script command (or a section in a file read by a
+command) allows substituting a type label for a numeric type argument,
+it will be explicitly mentioned in that command's documentation page.
+
+As a temporary measure, input script commands can take advantage of
+variables and how they can be expanded during processing of the input.
+The variables can use functions that will translate type label strings
+to their respective number as defined in the current label map.  See the
+:doc:`variable <variable>` command for details.
+
+For example, here is how the pair_coeff command could be used with
+type labels if it did not yet support them, either with an explicit
+variable command or an implicit variable used in the pair_coeff
+command.
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   variable atom1 equal label2type(atom,C)
+   variable atom2 equal label2type(atom,H)
+   pair_coeff ${atom1} ${atom2} 1.0 1.0
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   pair_coeff $(label2type(atom,C)) $(label2type(atom,H)) 80.0 1.2
+
+----------
+
+Commands that can use label types
+"""""""""""""""""""""""""""""""""
+
+Any workflow that involves reading multiple data files, molecule
+templates or a combination of the two can be streamlined by using type
+labels instead of numeric types, because types are automatically synced
+between the files.  The creation of simulation-ready reaction templates
+for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
+type labels, and results in templates that can be used without
+modification in multiple simulations or different systems.
diff --git a/doc/src/angle_coeff.rst b/doc/src/angle_coeff.rst
index 07048c1432..a9d7d0395b 100644
--- a/doc/src/angle_coeff.rst
+++ b/doc/src/angle_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_coeff N args
 
-* N = angle type (see asterisk form below)
+* N = numeric angle type (see asterisk form below), or type label
 * args = coefficients for one or more angle types
 
 Examples
@@ -22,6 +22,9 @@ Examples
    angle_coeff * 5.0
    angle_coeff 2*10 5.0
 
+   labelmap angle 1 hydroxyl
+   angle_coeff hydroxyl 300.0 107.0
+
 Description
 """""""""""
 
@@ -30,18 +33,24 @@ The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple angle types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of angle types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
 
-Note that using an :doc:`angle_coeff <angle_coeff>` command can override a previous setting
-for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple angle types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of angle types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
+
+Note that using an :doc:`angle_coeff <angle_coeff>` command can
+override a previous setting for the same angle type.  For example,
+these commands set the coeffs for all angle types, then overwrite the
+coeffs for just angle type 2:
 
 .. code-block:: LAMMPS
 
@@ -49,11 +58,11 @@ for all angle types, then overwrite the coeffs for just angle type 2:
    angle_coeff 2 50.0 107.0
 
 A line in a data file that specifies angle coefficients uses the exact
-same format as the arguments of the :doc:`angle_coeff <angle_coeff>` command in an input
-script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Angle Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+same format as the arguments of the :doc:`angle_coeff <angle_coeff>`
+command in an input script, except that wild-card asterisks should not
+be used since coefficients for all :math:`N` types must be listed in the
+file.  For example, under the "Angle Coeffs" section of a data file, the
+line that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
@@ -61,15 +70,14 @@ corresponds to the first example above would be listed as
 
 The :doc:`angle_style class2 <angle_class2>` is an exception to this
 rule, in that an additional argument is used in the input script to
-allow specification of the cross-term coefficients.   See its
-doc page for details.
+allow specification of the cross-term coefficients.  See its doc page
+for details.
 
 ----------
 
 The list of all angle styles defined in LAMMPS is given on the
 :doc:`angle_style <angle_style>` doc page.  They are also listed in more
-compact form on the :ref:`Commands angle <angle>` doc
-page.
+compact form on the :ref:`Commands angle <angle>` doc page.
 
 On either of those pages, click on the style to display the formula it
 computes and its coefficients as specified by the associated
diff --git a/doc/src/bond_coeff.rst b/doc/src/bond_coeff.rst
index 84a949a018..f5b7f01e38 100644
--- a/doc/src/bond_coeff.rst
+++ b/doc/src/bond_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_coeff N args
 
-* N = bond type (see asterisk form below)
+* N = numeric bond type (see asterisk form below), or type label
 * args = coefficients for one or more bond types
 
 Examples
@@ -21,7 +21,10 @@ Examples
    bond_coeff 5 80.0 1.2
    bond_coeff * 30.0 1.5 1.0 1.0
    bond_coeff 1*4 30.0 1.5 1.0 1.0
-   bond_coeff 1 harmonic 200.0 1.0
+   bond_coeff 1 harmonic 200.0 1.0 (for bond_style hybrid)
+
+   labelmap bond 5 carbonyl
+   bond_coeff carbonyl 80.0 1.2
 
 Description
 """""""""""
@@ -31,14 +34,19 @@ The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple bond types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of bond types,
-then an asterisk with no numeric values means all types from 1 to N.  A
+:math:`N` can be specified in one of several ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple bond types.  This takes the form "\*" or "\*n"
+or "n\*" or "m\*n".  If :math:`N` is the number of bond types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).
 
 Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
@@ -52,8 +60,8 @@ for all bond types, then overwrite the coeffs for just bond type 2:
 A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Bond Coeffs" section of a data file, the line that
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Bond Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
 .. parsed-literal::
diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst
index fdfb6d1d59..ee032bfd9e 100644
--- a/doc/src/commands_list.rst
+++ b/doc/src/commands_list.rst
@@ -56,6 +56,7 @@ Commands
    kspace_modify
    kspace_style
    label
+   labelmap
    lattice
    log
    mass
diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst
index 782f9c5571..8af6b64a5f 100644
--- a/doc/src/dihedral_coeff.rst
+++ b/doc/src/dihedral_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_coeff N args
 
-* N = dihedral type (see asterisk form below)
+* N = numeric dihedral type (see asterisk form below) or alphanumeric type label
 * args = coefficients for one or more dihedral types
 
 Examples
@@ -22,26 +22,35 @@ Examples
    dihedral_coeff * 80.0 1 3 0.5
    dihedral_coeff 2* 80.0 1 3 0.5
 
+   labelmap dihedral 1 backbone
+   dihedral_coeff backbone 80.0 1 3
+
 Description
 """""""""""
 
-Specify the dihedral force field coefficients for one or more dihedral types.
-The number and meaning of the coefficients depends on the dihedral style.
-Dihedral coefficients can also be set in the data file read by the
-:doc:`read_data <read_data>` command or in a restart file.
+Specify the dihedral force field coefficients for one or more dihedral
+types.  The number and meaning of the coefficients depends on the
+dihedral style.  Dihedral coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple dihedral types.  This takes the
-form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of dihedral
-types, then an asterisk with no numeric values means all types from 1 to
-:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from m to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be
+an alphanumeric type label, which is a string defined by the
+:doc:`labelmap <labelmap>` command or in a corresponding section of a
+data file read by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple dihedral types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of dihedral types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:
+for all dihedral types, then overwrite the coeffs for just dihedral type
+2:
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index ca47db5e7a..fd0c6f13af 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -125,13 +125,14 @@ LAMMPS atom type corresponds to.  This is specified by the atomic
 number of the element, e.g. 13 for Al.  An atomic number must be
 specified for each of the ntypes LAMMPS atom types.  Ntypes is
 typically specified via the create_box command or in the data file
-read by the read_data command.  If this keyword is not specified, then
-this fix will send the LAMMPS atom type for each atom to the MDI
-engine.  If both the LAMMPS driver and the MDI engine are initialized
-so that atom type values are consistent in both codes, then the
-*elements* keyword is not needed.  Otherwise the keyword can be used
-to insure the two codes are consistent in their definition of atomic
-species.
+read by the read_data command.
+
+If this keyword is specified, then this fix will send the MDI
+">ELEMENTS" command to the engine, to insure the two codes are
+consistent in their definition of atomic species.  If this keyword is
+not specified, then this fix will send the MDI >TYPES command to the
+engine.  This is fine if both the LAMMPS driver and the MDI engine are
+initialized so that the atom type values are consistent in both codes.
 
 ----------
 
diff --git a/doc/src/improper_coeff.rst b/doc/src/improper_coeff.rst
index c7a79571a4..e894eda005 100644
--- a/doc/src/improper_coeff.rst
+++ b/doc/src/improper_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    improper_coeff N args
 
-* N = improper type (see asterisk form below)
+* N = numeric improper type (see asterisk form below), or type label
 * args = coefficients for one or more improper types
 
 Examples
@@ -22,27 +22,34 @@ Examples
    improper_coeff * 80.2 -1 2
    improper_coeff *4 80.2 -1 2
 
+   labelmap improper 1 benzene
+   improper_coeff benzene 300.0 0.0
+
 Description
 """""""""""
 
 Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
-improper style.  Improper coefficients can also be set in the data
-file read by the :doc:`read_data <read_data>` command or in a restart
-file.
+improper style.  Improper coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple improper types.  This takes
-the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of improper
-types, then an asterisk with no numeric values means all types from 1
-to N.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple improper types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` = the number of improper types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using an improper_coeff command can override a previous
-setting for the same improper type.  For example, these commands set
-the coeffs for all improper types, then overwrite the coeffs for just
+setting for the same improper type.  For example, these commands set the
+coeffs for all improper types, then overwrite the coeffs for just
 improper type 2:
 
 .. code-block:: LAMMPS
@@ -53,9 +60,9 @@ improper type 2:
 A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Improper Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Improper Coeffs" section of a data file, the line
+that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
new file mode 100644
index 0000000000..6ff7e96846
--- /dev/null
+++ b/doc/src/labelmap.rst
@@ -0,0 +1,98 @@
+.. index:: labelmap
+
+labelmap command
+==================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   labelmap option args
+
+* *option* = *atom* or *bond* or *angle* or *dihedral* or *improper* or *clear* or *write*
+
+  .. parsed-literal::
+
+     *clear* = no args
+     *write* arg = filename
+     *atom* or *bond* or *angle* or *dihedral* or *improper*
+       args = list of one or more numeric-type/type-label pairs
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#"
+   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """
+   labelmap atom $(label2type(atom,carbon)) C  # change type label from 'carbon' to 'C'
+   labelmap clear
+   labelmap write mymap.include
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+Define alphanumeric type labels to associate with one or more numeric
+atom, bond, angle, dihedral or improper types.  A collection of type
+labels for all atom types, bond types, etc. is stored as a label map.
+
+The label map can also be defined by the :doc:`read_data <read_data>`
+command when it reads these sections in a data file: Atom Type Labels,
+Bond Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for a general discussion of how type
+labels can be used.
+
+Valid type labels can contain any alphanumeric character, but must not
+start with a number, a '#', or a '*' character.  They can contain other
+standard ASCII characters such as angular or square brackets '<' and '>'
+or '[' and ']', parenthesis '(' and ')', dash '-', underscore '_', plus
+'+' and equals '=' signs and more.  They must not contain blanks or any
+other whitespace.  Note that type labels must be put in single or double
+quotation marks if they contain the '#' character or if they contain a
+double (") or single quotation mark (').  If the label contains both
+a single and a double quotation mark, then triple quotation (""") must
+be used.  When enclosing a type label with quotation marks, the
+LAMMPS input parser may require adding leading or trailing blanks
+around the type label so it can identify the enclosing quotation
+marks.  Those blanks will be removed when defining the label.
+
+A *labelmap* command can only modify the label map for one type-kind
+(atom types, bond types, etc).  Any number of numeric-type/type-label
+pairs may follow.  If a type label already exists for the same numeric
+type, it will be overwritten.  Type labels must be unique; assigning the
+same type label to multiple numeric types within the same type-kind is
+not allowed.  When reading and writing data files, it is required that
+there is a label defined for *every* numeric type within a given
+type-kind in order to write out the type label section for that
+type-kind.
+
+The *clear* option resets the labelmap and thus discards all previous
+settings.
+
+The *write* option takes a filename as argument and writes the current
+label mappings to a file as labelmap commands, so the file can be copied
+into a new LAMMPS input file or read in using the :doc:`include
+<include>` command.
+
+----------
+
+Restrictions
+""""""""""""
+
+This command must come after the simulation box is defined by a
+:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or
+:doc:`create_box <create_box>` command.
+
+Related commands
+""""""""""""""""
+
+:doc:`read_data <read_data>`, :doc:`write_data <write_data>`,
+:doc:`molecule <molecule>`, :doc:`fix bond/react <fix_bond_react>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/mass.rst b/doc/src/mass.rst
index 3da580df1c..f359ccf3a5 100644
--- a/doc/src/mass.rst
+++ b/doc/src/mass.rst
@@ -10,7 +10,7 @@ Syntax
 
    mass I value
 
-* I = atom type (see asterisk form below)
+* I = atom type (see asterisk form below), or type label
 * value = mass
 
 Examples
@@ -22,6 +22,9 @@ Examples
    mass * 62.5
    mass 2* 62.5
 
+   labelmap atom 1 C
+   mass C 12.01
+
 Description
 """""""""""
 
@@ -30,12 +33,16 @@ values can also be set in the :doc:`read_data <read_data>` data file
 using the "Masses" keyword.  See the :doc:`units <units>` command for
 what mass units to use.
 
-The I index can be specified in one of two ways.  An explicit numeric
-value can be used, as in the first example above.  Or a wild-card
-asterisk can be used to set the mass for multiple atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
-atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
+The I index can be specified in one of several ways.  An explicit
+numeric value can be used, as in the first example above.  Or I can be
+a type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command, and which converts
+internally to a numeric type. Or a wild-card asterisk can be used to
+set the mass for multiple atom types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n", where m and n are numbers.  If N = the
+number of atom types, then an asterisk with no numeric values means
+all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index b5ee0098bd..d2b8ff185d 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -14,7 +14,7 @@ Syntax
 
   .. parsed-literal::
 
-     *engine* args = zero or more keyword arg pairs
+     *engine* args = zero or more keyword/args pairs
        keywords = *elements*
          *elements* args = N_1 N_2 ... N_ntypes
            N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
@@ -24,7 +24,7 @@ Syntax
        keywords = *mdi* or *infile* or *extra* or *command*
          *mdi* value = args passed to MDI for driver to operate with plugins (required)
          *infile* value = filename the engine will read at start-up (optional)
-         *extra* value = aditional command-line args to pass to engine library when loaded
+         *extra* value = aditional command-line args to pass to engine library when loaded (optional)
          *command* value = a LAMMPS input script command to execute (required)
      *connect* args = none
      *exit* args = none
@@ -289,11 +289,11 @@ are required.  The -name setting can be anything you choose.  MDI
 drivers and engines can query their names to verify they are values
 they expect.
 
-The *infile* keyword is also required.  It is the name of an input
-script which the engine will open and process.  MDI will pass it as a
+The *infile* keyword is optional.  It sets the name of an input script
+which the engine will open and process.  MDI will pass it as a
 command-line argument to the library when it is launched.  The file
 typically contains settings that an MD or QM code will use for its
-subsequent calculations.
+calculations.
 
 The *extra* keyword is optional.  It contains additional command-line
 arguments which MDI will pass to the library when it is launched.
@@ -309,12 +309,12 @@ could specify a filename with multiple LAMMPS commands.
 
 .. note::
 
-   When the single *command* is complete, LAMMPS will send an MDI
-   EXIT command to the plugin engine and the plugin will be removed.
-   The "mdi plugin" command will then exit and the next command
-   (if any) in the LAMMPS input script will be processed.  A subsequent
-   "mdi plugin" command could then load the same library plugin or
-   a different one if desired.
+   When the *command* is complete, LAMMPS will send an MDI EXIT
+   command to the plugin engine and the plugin will be removed.  The
+   "mdi plugin" command will then exit and the next command (if any)
+   in the LAMMPS input script will be processed.  A subsequent "mdi
+   plugin" command could then load the same or a different MDI
+   plugin if desired.
 
 ----------
 
diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst
index f380d82c7d..efa050c673 100644
--- a/doc/src/molecule.rst
+++ b/doc/src/molecule.rst
@@ -70,8 +70,9 @@ and underscores.
 A single template can contain multiple molecules, listed one per file.
 Some of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The :doc:`atom_style template <atom_style>` command allows multiple-molecule templates
-to define a system with more than one templated molecule.
+contains multiple molecules.  The :doc:`atom_style template
+<atom_style>` command allows multiple-molecule templates to define a
+system with more than one templated molecule.
 
 Each filename can be followed by optional keywords which are applied
 only to the molecule in the file as used in this template.  This is to
@@ -88,6 +89,12 @@ molecule file.  E.g. if *toff* = 2, and the file uses atom types
 individual values will be ignored if the molecule template does not
 use that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *scale* keyword scales the size of the molecule.  This can be
 useful for modeling polydisperse granular rigid bodies.  The scale
 factor is applied to each of these properties in the molecule file, if
@@ -118,14 +125,18 @@ The format of an individual molecule file is similar but
 (not identical) to the data file read by the :doc:`read_data <read_data>`
 commands, and is as follows.
 
-A molecule file has a header and a body.  The header appears first.
-The first line of the header is always skipped; it typically contains
-a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
+A molecule file has a header and a body.  The header appears first.  The
+first line of the header and thus of the molecule file is *always* skipped;
+it typically contains a description of the file or a comment from the software
+that created the file.
+
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment.  If the line is blank
+(i.e. contains only white-space after comments are deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contains a header keyword begins the body of the file.
 
 The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
@@ -173,31 +184,43 @@ These are the allowed section keywords for the body of the file.
 * *Special Bond Counts, Special Bonds* = special neighbor info
 * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
 
+For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
+atom/bond/angle/etc type can be specified either as a number (numeric
+type) or as an alphanumeric type label.  The latter is only allowed if
+type labels have been defined, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+When using type labels, any values specified as *offset* are ignored.
+
 If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
-interactions between bonded atoms.  See the
-:doc:`special_bonds <special_bonds>` command for more details.  One
-reason to list the special bond info explicitly is for the
-:doc:`thermalized Drude oscillator model <Howto_drude>` which treats the
-bonds between nuclear cores and Drude electrons in a different manner.
+interactions between bonded atoms.  See the :doc:`special_bonds
+<special_bonds>` command for more details.  One reason to list the
+special bond info explicitly is for the :doc:`thermalized Drude
+oscillator model <Howto_drude>` which treats the bonds between nuclear
+cores and Drude electrons in a different manner.
 
 .. note::
 
-   Whether a section is required depends on how the molecule
-   template is used by other LAMMPS commands.  For example, to add a
-   molecule via the :doc:`fix deposit <fix_deposit>` command, the Coords
-   and Types sections are required.  To add a rigid body via the :doc:`fix pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
+   Whether a section is required depends on how the molecule template
+   is used by other LAMMPS commands.  For example, to add a molecule
+   via the :doc:`fix deposit <fix_deposit>` command, the Coords and
+   Types sections are required.  To add a rigid body via the :doc:`fix
+   pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
    required, since the molecule will be treated as a rigid body.  Some
    sections are optional.  For example, the :doc:`fix pour <fix_pour>`
    command can be used to add "molecules" which are clusters of
    finite-size granular particles.  If the Diameters section is not
-   specified, each particle in the molecule will have a default diameter
-   of 1.0.  See the doc pages for LAMMPS commands that use molecule
-   templates for more details.
+   specified, each particle in the molecule will have a default
+   diameter of 1.0.  See the doc pages for LAMMPS commands that use
+   molecule templates for more details.
 
 Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
@@ -222,7 +245,7 @@ order.
 
 * one line per atom
 * line syntax: ID type
-* type = atom type of atom
+* type = atom type of atom (1-Natomtype, or type label)
 
 ----------
 
@@ -289,7 +312,7 @@ included, the default mass for each atom is derived from its volume
 
 * one line per bond
 * line syntax: ID type atom1 atom2
-* type = bond type (1-Nbondtype)
+* type = bond type (1-Nbondtype, or type label)
 * atom1,atom2 = IDs of atoms in bond
 
 The IDs for the two atoms in each bond should be values
@@ -301,7 +324,7 @@ from 1 to Natoms, where Natoms = # of atoms in the molecule.
 
 * one line per angle
 * line syntax: ID type atom1 atom2 atom3
-* type = angle type (1-Nangletype)
+* type = angle type (1-Nangletype, or type label)
 * atom1,atom2,atom3 = IDs of atoms in angle
 
 The IDs for the three atoms in each angle should be values from 1 to
@@ -315,7 +338,7 @@ which the angle is computed) is the atom2 in the list.
 
 * one line per dihedral
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = dihedral type (1-Ndihedraltype)
+* type = dihedral type (1-Ndihedraltype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in dihedral
 
 The IDs for the four atoms in each dihedral should be values from 1 to
@@ -328,7 +351,7 @@ ordered linearly within the dihedral.
 
 * one line per improper
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = improper type (1-Nimpropertype)
+* type = improper type (1-Nimpropertype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in improper
 
 The IDs for the four atoms in each improper should be values from 1 to
@@ -447,11 +470,15 @@ This section is only needed when molecules created using the template
 will be constrained by SHAKE via the "fix shake" command.  The other
 two Shake sections must also appear in the file.
 
-The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
-in the SHAKE cluster that this atom belongs to.  The number of values
-that must appear is determined by the shake flag for the atom (see the
-Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.
+The a,b,c values are bond types for all bonds in the SHAKE cluster that
+this atom belongs to.  Bond types may be either numbers (from 1 to Nbondtypes)
+or bond type labels as defined by the :doc:`labelmap <labelmap>` command
+or a "Bond Type Labels" section of a data file.
+
+
+The number of values that must appear is determined by the shake flag
+for the atom (see the Shake Flags section above).  All atoms in a
+particular cluster should list their a,b,c values identically.
 
 If flag = 0, no a,b,c values are listed on the line, just the
 (ignored) ID.
@@ -459,8 +486,9 @@ If flag = 0, no a,b,c values are listed on the line, just the
 If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.
+the second non-central atom (value c in the Shake Atoms section), and c
+= the angle type (1 to Nangletypes, or angle type label) of the angle
+between the 3 atoms.
 
 If flag = 2, only a is listed, where a = bondtype of the bond between
 the 2 atoms in the cluster.
@@ -473,9 +501,9 @@ and the second non-central atom (value c in the Shake Atoms section).
 If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-bondtype of the bond between the central atom and the third non-central
-atom (value d in the Shake Atoms section).
+the second non-central atom (value c in the Shake Atoms section), and c
+= bondtype of the bond between the central atom and the third
+non-central atom (value d in the Shake Atoms section).
 
 See the :doc:`fix shake <fix_shake>` page for a further description
 of SHAKE clusters.
diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst
index 9b9bedd63d..83519a2051 100644
--- a/doc/src/pair_coeff.rst
+++ b/doc/src/pair_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    pair_coeff I J args
 
-* I,J = atom types (see asterisk form below)
+* I,J = numeric atom types (see asterisk form below), or type labels
 * args = coefficients for one or more pairs of atom types
 
 Examples
@@ -26,6 +26,10 @@ Examples
    pair_coeff * 3 morse.table ENTRY1
    pair_coeff 1 2 lj/cut 1.0 1.0 2.5 # (for pair_style hybrid)
 
+   labelmap atom 1 C
+   labelmap atom 2 H
+   pair_coeff C H 1.0 1.0 2.5
+
 Description
 """""""""""
 
@@ -34,20 +38,27 @@ atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
 by the :doc:`read_data <read_data>` command or in a restart file.
 
-I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the first example above.  I <= J is
-required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.
+I and J can be specified in one of several ways.  Explicit numeric
+values can be used for each, as in the first example above.  Or, one
+or both of the types in the I,J pair can be a type label, which is an
+alphanumeric string defined by the :doc:`labelmap <labelmap>` command
+or in a section of a data file read by the :doc:`read_data
+<read_data>` command, and which converts internally to a numeric type.
+Internally, LAMMPS will set coefficients for the symmetric J,I
+interaction to the same values as the I,J interaction.
 
-A wildcard asterisk can be used in place of or in conjunction with the
-I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means all
-types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+For numeric values only, a wildcard asterisk can be used in place of or
+in conjunction with the I,J arguments to set the coefficients for
+multiple pairs of atom types.  This takes the form "\*" or "\*n" or
+"n\*" or "m\*n".  If :math:`N` is the number of atom types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
+leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).  For the asterisk
+syntax, only type pairs with I <= J are considered; if asterisks imply
+type pairs where J < I, they are ignored. Again internally, LAMMPS will
+set the coefficients for the symmetric J,I interactions to the same
+values as the I <= J interactions.
 
 Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
@@ -63,11 +74,11 @@ same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
 the "Pair Coeffs" section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
-type I.  This is because the section has exactly N lines, where N =
-the number of atom types.  For this reason, the wild-card asterisk
-should also not be used as part of the I argument.  Thus in a data
-file, the line corresponding to the first example above would be listed
-as
+type I.  This is because the section has exactly :math:`N` lines, where
+:math:`N` is the number of atom types.  For this reason, the wild-card
+asterisk should also not be used as part of the I argument.  Thus in a
+data file, the line corresponding to the first example above would be
+listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index bcde47e970..b474767422 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -164,6 +164,12 @@ other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
 that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *shift* keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
@@ -227,22 +233,27 @@ The file will be read line by line, but there is a limit of 254
 characters per line and characters beyond that limit will be ignored.
 
 A data file has a header and a body.  The header appears first.  The
-first line of the header is always skipped; it typically contains a
-description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
-skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+first line of the header and thus of the data file is *always* skipped;
+it typically contains a description of the file or a comment from the
+software that created the file.
 
-The body of the file contains zero or more sections.  The first line
-of a section has only a keyword.  This line can have a trailing
-comment starting with '#' that is either ignored or can be used to
-check for a style match, as described below.  The next line is
-skipped.  The remaining lines of the section contain values.  The
-number of lines depends on the section keyword as described below.
-Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment. If a line is blank
+(i.e. contains only white-space after comments are deleted), it is
+skipped.  If the line contains a header keyword, the corresponding
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contain a header keyword begins the body of the file.
+
+The body of the file contains zero or more sections.  The first line of
+a section has only a keyword.  This line can have a trailing comment
+starting with '#' that is either ignored or can be used to check for a
+style match, as described below.  There must be a blank between the
+keyword and any comment. The *next* line is *always* skipped.  The
+remaining lines of the section contain values.  The number of lines
+depends on the section keyword as described below.  Zero or more blank
+lines can be used *between* sections.  Sections can appear in any order,
+with a few exceptions as noted below.
 
 The keyword *fix* can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
@@ -477,6 +488,7 @@ These are the section keywords for the body of the file.
 
 * *Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies* = atom-property sections
 * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
+* *Atom Type Labels, Bond Type Labels, Angle Type Labels, Dihedral Type Labels, Improper Type Labels* = type label maps
 * *Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs* = force field sections
 * *BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs* = class 2 force field sections
 
@@ -503,7 +515,8 @@ section is described including the number of lines it must contain and
 rules (if any) for where it can appear in the data file.
 
 Any individual line in the various sections can have a trailing
-comment starting with "#" for annotation purposes.  E.g. in the
+comment starting with "#" for annotation purposes. There must be at least
+one blank between valid content and the comment. E.g. in the
 Atoms section:
 
 .. parsed-literal::
@@ -536,6 +549,26 @@ input script.
 
 ----------
 
+*Angle Type Labels* section:
+
+* one line per angle type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = angle type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric angle type.  These
+can be used in the Angles section in place of a numeric type, but only
+if the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *AngleAngle Coeffs* section:
 
 * one line per improper type
@@ -568,7 +601,7 @@ input script.
   .. parsed-literal::
 
        ID = number of angle (1-Nangles)
-       type = angle type (1-Nangletype)
+       type = angle type (1-Nangletype, or type label)
        atom1,atom2,atom3 = IDs of 1st,2nd,3rd atom in angle
 
 example:
@@ -580,8 +613,15 @@ example:
 The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
 E.g. H,O,H for a water molecule.  The *Angles* section must appear
-after the *Atoms* section.  All values in this section must be
-integers (1, not 1.0).
+after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Angle Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -597,6 +637,26 @@ integers (1, not 1.0).
 
 ----------
 
+*Atom Type Labels* section:
+
+* one line per atom type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = numeric atom type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric atom type.  These
+can be used in the Atoms section in place of a numeric type, but only
+if the Atom Type Labels section appears before the Atoms section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Atoms* section:
 
 * one line per atom
@@ -670,7 +730,7 @@ of analysis.
 The per-atom values have these meanings and units, listed alphabetically:
 
 * atom-ID = integer ID of atom
-* atom-type = type of atom (1-Ntype)
+* atom-type = type of atom (1-Ntype, or type label)
 * bodyflag = 1 for body particles, 0 for point particles
 * bond_nt = bond NT factor for MESONT particles (?? units)
 * buckling = buckling factor for MESONT particles (?? units)
@@ -722,6 +782,13 @@ not used (e.g. an atomic system with no bonds), and you don't care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
 to 0.
 
+The atom-type can be a numeric value or an alphanumeric label.  The
+latter is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Atom Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
 The molecule ID is a second identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
 to.  It can be 0 if it is a non-bonded atom or if you don't care to
@@ -932,6 +999,26 @@ script.
 
 ----------
 
+*Bond Type Labels* section:
+
+* one line per bond type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = bond type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric bond type.  These can
+be used in the Bonds section in place of a numeric type, but only if
+the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *BondAngle Coeffs* section:
 
 * one line per angle type
@@ -976,7 +1063,7 @@ script.
   .. parsed-literal::
 
        ID = bond number (1-Nbonds)
-       type = bond type (1-Nbondtype)
+       type = bond type (1-Nbondtype, or type label)
        atom1,atom2 = IDs of 1st,2nd atom in bond
 
 * example:
@@ -985,8 +1072,15 @@ script.
 
        12 3 17 29
 
-The *Bonds* section must appear after the *Atoms* section.  All values
-in this section must be integers (1, not 1.0).
+The *Bonds* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Bond Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1014,6 +1108,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Dihedral Type Labels* section:
+
+* one line per dihedral type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = dihedral type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric dihedral type.  These
+can be used in the Dihedrals section in place of a numeric type, but
+only if the this section appears before the Dihedrals section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Dihedrals* section:
 
 * one line per dihedral
@@ -1022,7 +1136,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of dihedral (1-Ndihedrals)
-       type = dihedral type (1-Ndihedraltype)
+       type = dihedral type (1-Ndihedraltype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in dihedral
 
 * example:
@@ -1032,8 +1146,15 @@ Coefficients can also be set via the
        12 4 17 29 30 21
 
 The 4 atoms are ordered linearly within the dihedral.  The *Dihedrals*
-section must appear after the *Atoms* section.  All values in this
-section must be integers (1, not 1.0).
+section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Dihedral Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1115,6 +1236,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Improper Type Labels* section:
+
+* one line per improper type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = improper type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric improper type.  These
+can be used in the Impropers section in place of a numeric type, but
+only if the this section appears before the Impropers section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Impropers* section:
 
 * one line per improper
@@ -1123,7 +1264,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of improper (1-Nimpropers)
-       type = improper type (1-Nimpropertype)
+       type = improper type (1-Nimpropertype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in improper
 
 * example:
@@ -1133,11 +1274,19 @@ Coefficients can also be set via the
        12 3 17 29 13 100
 
 The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each :doc:`improper style <improper_style>`.  See the doc pages for individual styles
-for details.
+angle used in the formula for each :doc:`improper style
+<improper_style>`.  See the doc pages for individual styles for
+details.
 
-The *Impropers* section must appear after the *Atoms* section.  All
-values in this section must be integers (1, not 1.0).
+The *Impropers* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Improper Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1181,7 +1330,7 @@ The *Lines* section must appear after the *Atoms* section.
 
   .. parsed-literal::
 
-       ID = atom type (1-N)
+       ID = atom type (1-N or atom type label)
        mass = mass value
 
 * example:
@@ -1195,6 +1344,13 @@ This defines the mass of each atom type.  This can also be set via the
 used for atom styles that define a mass for individual atoms -
 e.g. :doc:`atom_style sphere <atom_style>`.
 
+Using type labels instead of atom type numbers is only allowed if the
+type label has been defined by the :doc:`labelmap <labelmap>` command or
+a Atom Type Labels section earlier in the data file.  See the
+:doc:`Howto type labels <Howto_type_labels>` doc page for the allowed
+syntax of type labels and a general discussion of how type labels can be
+used.
+
 ----------
 
 *MiddleBondTorsion Coeffs* section:
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 1a746a280d..91b920f377 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -12,7 +12,7 @@ Syntax
    restart N root keyword value ...
    restart N file1 file2 keyword value ...
 
-* N = write a restart file every this many timesteps
+* N = write a restart file on timesteps which are multipls of N
 * N can be a variable (see below)
 * root = filename to which timestep # is appended
 * file1,file2 = two full filenames, toggle between them when writing file
@@ -42,13 +42,14 @@ Description
 """""""""""
 
 Write out a binary restart file with the current state of the
-simulation every so many timesteps, in either or both of two modes, as
-a run proceeds.  A value of 0 means do not write out any restart
-files.  The two modes are as follows.  If one filename is specified, a
-series of filenames will be created which include the timestep in the
-filename.  If two filenames are specified, only 2 restart files will
-be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.
+simulation on timesteps which are a multiple of N.  A value of N = 0
+means do not write out any restart files, which is the default.
+Restart files are written in one (or both) of two modes as a run
+proceeds.  If one filename is specified, a series of filenames will be
+created which include the timestep in the filename.  If two filenames
+are specified, only 2 restart files will be created, with those names.
+LAMMPS will toggle between the 2 names as it writes successive restart
+files.
 
 Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 3986624c3b..969c3f1fe2 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -505,7 +505,7 @@ references, and references to other variables.
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Region functions   | count(ID,IDR), mass(ID,IDR), charge(ID,IDR),      xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR),      bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR),      angmom(ID,dim,IDR), torque(ID,dim,IDR),      inertia(ID,dimdim,IDR), omega(ID,dim,IDR)                                                                                                    |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
-| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x)                                                                                                                                                                                                                                                          |
+| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x),  label2type(kind,label)                                                                                                                                                                                                                                 |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Atom values        | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]                                                                                                                                                                                                                                            |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
@@ -962,6 +962,12 @@ types, bond types and so on. For the full list of available keywords
 *name* and their meaning, see the documentation for extract_setting()
 via the link in this paragraph.
 
+The label2type() function converts type labels into numeric types, using label
+maps created by the :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
+commands.  The first argument is the label map kind (atom, bond, angle,
+dihedral, or improper) and the second argument is the label.  The function
+returns the corresponding numeric type.
+
 ----------
 
 Feature Functions
diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e14d1b7f4c..c598ebe481 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -12,12 +12,14 @@ Syntax
 
 * file = name of data file to write out
 * zero or more keyword/value pairs may be appended
-* keyword = *pair* or *nocoeff*
+* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap*
 
   .. parsed-literal::
 
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
+       *nolabelmap* = do not write out type labels
+       *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
          *ij* = write one line of pair coefficient info per IJ atom type pair
@@ -94,16 +96,39 @@ data file is read.
 
 ----------
 
-The *nocoeff* keyword requests that no force field parameters should
-be written to the data file. This can be very helpful, if one wants
-to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.
+Use of the *nocoeff* keyword means no force field parameters are
+written to the data file. This can be helpful, for example, if you
+want to make significant changes to the force field or if the force
+field parameters are read in separately, e.g. from an include file.
 
-The *nofix* keyword requests that no extra sections read by fixes
-should be written to the data file (see the *fix* option of the
-:doc:`read_data <read_data>` command for details). For example, this
-option excludes sections for user-created per-atom properties
-from :doc:`fix property/atom <fix_property_atom>`.
+Use of the *nofix* keyword means no extra sections read by fixes are
+written to the data file (see the *fix* option of the :doc:`read_data
+<read_data>` command for details). For example, this option excludes
+sections for user-created per-atom properties from :doc:`fix
+property/atom <fix_property_atom>`.
+
+The *nolabelmap* and *types* keywords refer to type labels that may be
+defined for numeric atom types, bond types, angle types, etc.  The
+label map can be defined in two ways, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
+Use of the *nolabelmap* keyword means that even if type labels exist
+for a given type-kind (Atoms, Bonds, Angles, etc.), type labels are
+not written to the data file.  By default, they are written if they
+exist.  A type label must be defined for every numeric type (within a
+given type-kind) to be written to the data file.
+
+The *types* keyword determines how atom types, bond types, angle
+types, etc are written into these data file sections: Atoms, Bonds,
+Angles, etc.  The default is the *numeric* setting, even if type label
+maps exist.  If the *labels* setting is used, type labels will be
+written to the data file, if the corresponding label map exists.  Note
+that when using *types labels*, the *nolabelmap* keyword cannot be
+used.
 
 The *pair* keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
@@ -144,4 +169,4 @@ Related commands
 Default
 """""""
 
-The option defaults are pair = ii.
+The option defaults are pair = ii and types_style = numeric.
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 03c2577810..c6c6a2de6a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -61,6 +61,7 @@ ajs
 akohlmey
 Aktulga
 al
+alabel
 alain
 Alain
 Alamos
@@ -287,6 +288,7 @@ bitrates
 Bitzek
 Bjerrum
 Bkappa
+blabel
 Blaise
 blanchedalmond
 blocksize
@@ -750,6 +752,7 @@ dissipative
 Dissipative
 distharm
 dl
+dlabel
 dlambda
 DLAMMPS
 dll
@@ -1425,6 +1428,7 @@ ijk
 ijkl
 ik
 Ikeshoji
+ilabel
 Ilie
 ilmenau
 Ilmenau
@@ -1714,6 +1718,8 @@ Kusters
 Kutta
 Kuznetsov
 kx
+labelmap
+Labelmap
 Lachet
 Lackmann
 Ladd
@@ -1937,6 +1943,8 @@ Manolopoulos
 manpages
 manybody
 MANYBODY
+mapID
+mapIDs
 Maras
 Marchetti
 Marchi
@@ -2258,6 +2266,7 @@ natively
 Natoli
 natoms
 Natoms
+Natomtype
 Nattempt
 navajowhite
 Navier
@@ -3554,6 +3563,7 @@ typeargs
 typedefs
 typeI
 typeJ
+typelabel
 typeN
 typesafe
 Tz
diff --git a/examples/PACKAGES/dielectric/data.confined b/examples/PACKAGES/dielectric/data.confined
index 8145c829d1..a9bd906bce 100644
--- a/examples/PACKAGES/dielectric/data.confined
+++ b/examples/PACKAGES/dielectric/data.confined
@@ -13,7 +13,7 @@ Masses
 2 1
 3 1
 
-Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
+Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
 
 1 0 1 0 0 0 9.99798  0 0 1 0.866 8 6 6 0
 2 0 1 0 0.500101 0.866201 9.99798  0 0 1 0.866 8 6 6 0
diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QM/LATTE/2uo2.lmp
new file mode 100644
index 0000000000..e879f20a19
--- /dev/null
+++ b/examples/QM/LATTE/2uo2.lmp
@@ -0,0 +1,24 @@
+ LAMMPS Description
+ 
+           6 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QM/LATTE/3uo2.lmp
new file mode 100644
index 0000000000..bbbab023fc
--- /dev/null
+++ b/examples/QM/LATTE/3uo2.lmp
@@ -0,0 +1,27 @@
+ LAMMPS Description
+ 
+           9 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        16.199999999999999      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
+    7    1    1   0.0   2.70000  13.50000   5.40000
+    8    1    2   0.0   1.35000  14.85000   6.75000
+    9    1    2   0.0   4.05000  14.85000   6.75000
diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QM/LATTE/4uo2.lmp
new file mode 100644
index 0000000000..67cd351d9d
--- /dev/null
+++ b/examples/QM/LATTE/4uo2.lmp
@@ -0,0 +1,30 @@
+ LAMMPS Description
+ 
+          12 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        10.800000000000001      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   6.6130927153957075E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   5.40000   8.10000   2.70000
+    5    1    2   0.0   4.05000   9.45000   4.05000
+    6    1    2   0.0   6.75000   9.45000   4.05000
+    7    1    1   0.0   2.70000  10.80000   2.70000
+    8    1    2   0.0   1.35000  12.15000   4.05000
+    9    1    2   0.0   4.05000  12.15000   4.05000
+   10    1    1   0.0   5.40000  10.80000   5.40000
+   11    1    2   0.0   4.05000  12.15000   6.75000
+   12    1    2   0.0   6.75000  12.15000   6.75000
diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README
new file mode 100644
index 0000000000..a2a835eb41
--- /dev/null
+++ b/examples/QM/LATTE/README
@@ -0,0 +1,149 @@
+LATTE is a semi-empirical tight-binding quantum code, developed
+primarily at Los Alamos National Labs.
+
+See these links:
+
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+LAMMPS has 2 ways of working with LATTE:
+
+(1) Via its LATTE package and the fix latte command
+    must run LAMMPS on a single processor, it calls LATTE as a library
+
+(2) Via its MDI package and the code-coupling MDI library
+    (a) can run LAMMPS and LATTE as stand-alone codes
+        LAMMPS can be run on any number of procs
+        LATTE must run on a single proc, but can use OpenMP
+    (b) can run LAMMPS with LATTE as a plug-in library
+        must run LAMMPS on a single processor
+
+Examples for use case (1) are in the examples/latte dir.  Use case (2)
+is illustrated in this dir.
+
+NOTE: If you compare MDI runs in this dir to similar fix latte runs in
+examples/latte, the answers for energy and virial will be differnt.
+This is b/c the version of LATTE used by the fix latte command within
+the LATTE package is older than the version of LATTE used here.
+
+------------------
+Building 3 codes needed to run these examples
+
+(1) Download and build MDI
+
+% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi
+% cd mdi
+% mkdir build; cd build
+% cmake ..           # includes support for all langauges (incl Fortran, Python)
+% make
+
+(2) Download and build LATTE with MDI support
+
+% git clone git@github.com:lanl/LATTE.git latte
+% cd latte
+% git checkout skimLATTE-progress    # goto branch with MDI support
+% cp makefiles/makefile.CHOICES.mdi makefile.CHOICES    # so can now edit
+% edit makefile.CHOICES settings to have these settings:
+  MAKELIB = OFF, SHARED = ON, MDI = ON
+  MDI_PATH must point to CMake build of MDI in (1), 
+    e.g. /home/sjplimp/mdi/build/MDI_Library
+  comment out 2 LIB lines with CUDA-CUDART_LIBRARY
+% make clean
+% make        # creates liblatte.so and LATTE_DOUBLE with support for MDI
+
+(3) Build LAMMPS with its MDI package
+    also with the MOLECULE package for these example scripts
+
+Build with CMake (NOTE: do not use traditional make for this use case)
+
+% cd lammps
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+(4) Copy LAMMPS and LATTE executables into this dir
+
+Copy the LAMMPS executable into this dir as lmp_mpi.
+Copy the LATTE executable LATTE_DOUBLE into this dir.
+The run commands below assume you have done this.
+
+(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1)
+with its libmdi.so file, e.g. mdi/build/MDI_Library.  This is needed
+so when LATTE_DOUBLE runs as an executable it will able to find
+libmdi.so.
+
+------------------
+Notes on LATTE usage
+
+You must run this version of LATTE on a single MPI processor.
+However, you can use OpenMP with LATTE.  To do this you need to build
+LATTE with OpenMP support by editing the makefile.CHOICES file to
+include -fopenmp with FFLAGS and LINKFLAGS.  Also -lapack and -lblas
+need to be added to LIB, and those libraries must be available on your
+system.  For best performance you should also build LATTE with its
+PROGRESS and BML libraries.  Building those libs is more complex,
+see details here:
+
+https://github.com/lanl/LATTE_SUPER/tree/allMachines/Laptop
+
+At run time, you need to also first set an environment variable for
+the number of OpenMP threads to use, e.g.
+
+% export OMP_NUM_THREADS=12 
+
+By default LATTE reads the latte.in file for its parameters.  That
+file specifies other files LATTE will read.  With MDI, the driver code
+(e.g. LAMMPS) can use the >FNAME command to specify an alternate
+filename to use instead of latte.in.
+
+By default LATTE writes out a log.latte file with info about its
+calculations.  An "OUTFILE= logfile" setting in latte.in can rename
+this file.
+
+---------
+Run example #1: AIMD
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+  -in in.aimd.plugin -log log.aimd.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
+
+---------
+Run example #2: sequence of configurations
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+   -in in.series.plugin -log log.series.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
diff --git a/examples/QM/LATTE/bondints.table b/examples/QM/LATTE/bondints.table
new file mode 100644
index 0000000000..568da2e1c2
--- /dev/null
+++ b/examples/QM/LATTE/bondints.table
@@ -0,0 +1,1384 @@
+ Noint=           31
+ U U sss 
+          41
+    0.200000    0.973630  -13.481772
+    0.400000    0.905246   -9.285695
+    0.600000    0.815561   -5.700568
+    0.800000    0.720128   -3.638461
+    1.000000    0.626372   -2.259606
+    1.200000    0.539222   -0.690625
+    1.400000    0.465205    0.886193
+    1.600000    0.409379    1.909940
+    1.800000    0.371935    2.226708
+    2.000000    0.348779    2.018758
+    2.200000    0.334046    1.537389
+    2.400000    0.322274    0.977243
+    2.600000    0.309551    0.454593
+    2.800000    0.293753    0.023837
+    3.000000    0.274257   -0.299434
+    3.200000    0.251463   -0.520282
+    3.400000    0.226336   -0.653073
+    3.600000    0.200053   -0.715306
+    3.800000    0.173759   -0.724313
+    4.000000    0.148430   -0.695686
+    4.200000    0.124813   -0.642542
+    4.400000    0.103404   -0.575439
+    4.600000    0.084476   -0.502431
+    4.800000    0.068108   -0.429314
+    5.000000    0.054233   -0.360034
+    5.200000    0.042683   -0.297012
+    5.400000    0.033225   -0.241474
+    5.600000    0.025597   -0.193772
+    5.800000    0.019528   -0.153663
+    6.000000    0.014762   -0.120574
+    6.200000    0.011062   -0.093662
+    6.400000    0.008222   -0.072083
+    6.600000    0.006064   -0.054994
+    6.800000    0.004439   -0.041579
+    7.000000    0.003227   -0.031184
+    7.200000    0.002330   -0.023211
+    7.400000    0.001672   -0.017116
+    7.600000    0.001192   -0.012544
+    7.800000    0.000845   -0.009116
+    8.000000    0.000595   -0.006585
+    8.200000    0.000417   -0.004735
+ U U sds 
+          41
+    0.200000    0.022161   -0.601725
+    0.400000    0.080839   -1.954431
+    0.600000    0.158617   -3.304442
+    0.800000    0.237074   -4.696440
+    1.000000    0.299366   -6.346158
+    1.200000    0.330251   -7.701557
+    1.400000    0.321177   -7.981671
+    1.600000    0.275261   -7.135532
+    1.800000    0.204834   -5.656322
+    2.000000    0.125124   -4.049000
+    2.200000    0.049131   -2.620810
+    2.400000   -0.014734   -1.492027
+    2.600000   -0.062731   -0.668121
+    2.800000   -0.094664   -0.103893
+    3.000000   -0.112462    0.258073
+    3.200000   -0.119006    0.470730
+    3.400000   -0.117323    0.577643
+    3.600000   -0.110136    0.612664
+    3.800000   -0.099666    0.601018
+    4.000000   -0.087603    0.560963
+    4.200000   -0.075151    0.505370
+    4.400000   -0.063123    0.443001
+    4.600000   -0.052022    0.379708
+    4.800000   -0.042125    0.319217
+    5.000000   -0.033546    0.263760
+    5.200000   -0.026288    0.214562
+    5.400000   -0.020279    0.172030
+    5.600000   -0.015401    0.136084
+    5.800000   -0.011515    0.106288
+    6.000000   -0.008474    0.082015
+    6.200000   -0.006136    0.062532
+    6.400000   -0.004369    0.047130
+    6.600000   -0.003056    0.035103
+    6.800000   -0.002097    0.025824
+    7.000000   -0.001409    0.018749
+    7.200000   -0.000924    0.013442
+    7.400000   -0.000590    0.009470
+    7.600000   -0.000364    0.006585
+    7.800000   -0.000214    0.004490
+    8.000000   -0.000119    0.002993
+    8.200000   -0.000059    0.001959
+ U U sfs 
+          41
+    0.200000   -0.003937    0.870030
+    0.400000   -0.023290    5.974477
+    0.600000   -0.033328   11.280453
+    0.800000    0.005382    7.777123
+    1.000000    0.076242   -0.225365
+    1.200000    0.135783   -4.880335
+    1.400000    0.163305   -5.746174
+    1.600000    0.160579   -4.877831
+    1.800000    0.138299   -3.592393
+    2.000000    0.107396   -2.442195
+    2.200000    0.075589   -1.572111
+    2.400000    0.047240   -0.961895
+    2.600000    0.024253   -0.550867
+    2.800000    0.006980   -0.281665
+    3.000000   -0.005074   -0.109635
+    3.200000   -0.012777   -0.002939
+    3.400000   -0.017085    0.060219
+    3.600000   -0.018890    0.094505
+    3.800000   -0.018950    0.109961
+    4.000000   -0.017873    0.113335
+    4.200000   -0.016121    0.109226
+    4.400000   -0.014030    0.100764
+    4.600000   -0.011839    0.090015
+    4.800000   -0.009708    0.078342
+    5.000000   -0.007739    0.066641
+    5.200000   -0.005993    0.055538
+    5.400000   -0.004497    0.045361
+    5.600000   -0.003255    0.036327
+    5.800000   -0.002255    0.028545
+    6.000000   -0.001475    0.021987
+    6.200000   -0.000886    0.016572
+    6.400000   -0.000458    0.012191
+    6.600000   -0.000160    0.008735
+    6.800000    0.000036    0.006041
+    7.000000    0.000155    0.004027
+    7.200000    0.000217    0.002503
+    7.400000    0.000241    0.001442
+    7.600000    0.000239    0.000680
+    7.800000    0.000222    0.000190
+    8.000000    0.000197   -0.000136
+    8.200000    0.000168   -0.000299
+ U U dds 
+          41
+    0.200000    0.933466  -13.792010
+    0.400000    0.755673  -10.373143
+    0.600000    0.518162   -6.496528
+    0.800000    0.279066   -2.871699
+    1.000000    0.087823   -0.177990
+    1.200000   -0.026300    0.914874
+    1.400000   -0.061496    0.576174
+    1.600000   -0.037957   -0.401586
+    1.800000    0.015895   -1.353032
+    2.000000    0.074996   -1.985451
+    2.200000    0.123217   -2.273838
+    2.400000    0.153743   -2.307743
+    2.600000    0.166575   -2.189075
+    2.800000    0.165377   -1.992146
+    3.000000    0.154925   -1.761529
+    3.200000    0.139553   -1.522640
+    3.400000    0.122459   -1.290691
+    3.600000    0.105622   -1.075584
+    3.800000    0.090032   -0.883527
+    4.000000    0.076032   -0.717537
+    4.200000    0.063623   -0.577943
+    4.400000    0.052682   -0.462920
+    4.600000    0.043078   -0.369340
+    4.800000    0.034710   -0.293611
+    5.000000    0.027505   -0.232385
+    5.200000    0.021401   -0.182724
+    5.400000    0.016329   -0.142452
+    5.600000    0.012204   -0.109825
+    5.800000    0.008924   -0.083593
+    6.000000    0.006375   -0.062722
+    6.200000    0.004440   -0.046341
+    6.400000    0.003005   -0.033715
+    6.600000    0.001967   -0.024109
+    6.800000    0.001234   -0.016980
+    7.000000    0.000732   -0.011728
+    7.200000    0.000397   -0.007919
+    7.400000    0.000183   -0.005225
+    7.600000    0.000052   -0.003347
+    7.800000   -0.000022   -0.002041
+    8.000000   -0.000059   -0.001170
+    8.200000   -0.000073   -0.000599
+ U U ddp 
+          41
+    0.200000    0.945037  -14.031333
+    0.400000    0.792702  -10.949126
+    0.600000    0.574275   -7.092430
+    0.800000    0.328110   -3.159296
+    1.000000    0.091035    0.414402
+    1.200000   -0.107590    3.157718
+    1.400000   -0.250743    4.778700
+    1.600000   -0.335226    5.360180
+    1.800000   -0.368552    5.216314
+    2.000000   -0.363731    4.677937
+    2.200000   -0.334652    3.988727
+    2.400000   -0.293167    3.292605
+    2.600000   -0.247912    2.659015
+    2.800000   -0.204324    2.113209
+    3.000000   -0.165268    1.658343
+    3.200000   -0.131830    1.287752
+    3.400000   -0.104024    0.991148
+    3.600000   -0.081324    0.757238
+    3.800000   -0.063009    0.575058
+    4.000000   -0.048354    0.434566
+    4.200000   -0.036711    0.326945
+    4.400000   -0.027532    0.244902
+    4.600000   -0.020366    0.182534
+    4.800000   -0.014836    0.135213
+    5.000000   -0.010627    0.099376
+    5.200000   -0.007473    0.072382
+    5.400000   -0.005148    0.052164
+    5.600000   -0.003467    0.037116
+    5.800000   -0.002275    0.026069
+    6.000000   -0.001447    0.018041
+    6.200000   -0.000885    0.012272
+    6.400000   -0.000513    0.008218
+    6.600000   -0.000274    0.005388
+    6.800000   -0.000127    0.003429
+    7.000000   -0.000040    0.002122
+    7.200000    0.000008    0.001279
+    7.400000    0.000031    0.000707
+    7.600000    0.000039    0.000354
+    7.800000    0.000039    0.000136
+    8.000000    0.000035    0.000027
+    8.200000    0.000029   -0.000054
+ U U ddd
+          41
+    0.200000    0.981528  -14.836056
+    0.400000    0.928701  -13.713668
+    0.600000    0.848277  -12.153231
+    0.800000    0.749182  -10.387674
+    1.000000    0.640833   -8.569246
+    1.200000    0.531959   -6.823990
+    1.400000    0.429662   -5.264451
+    1.600000    0.338744   -3.959964
+    1.800000    0.261588   -2.924707
+    2.000000    0.198557   -2.133454
+    2.200000    0.148627   -1.543675
+    2.400000    0.110030   -1.110905
+    2.600000    0.080752   -0.796341
+    2.800000    0.058854   -0.569045
+    3.000000    0.042640   -0.405531
+    3.200000    0.030721   -0.288277
+    3.400000    0.022003   -0.204439
+    3.600000    0.015655   -0.144656
+    3.800000    0.011050   -0.102124
+    4.000000    0.007727   -0.071865
+    4.200000    0.005345   -0.050395
+    4.400000    0.003650   -0.035157
+    4.600000    0.002457   -0.024381
+    4.800000    0.001626   -0.016789
+    5.000000    0.001056   -0.011456
+    5.200000    0.000670   -0.007728
+    5.400000    0.000414   -0.005170
+    5.600000    0.000247   -0.003401
+    5.800000    0.000140   -0.002204
+    6.000000    0.000075   -0.001388
+    6.200000    0.000035   -0.000871
+    6.400000    0.000013   -0.000517
+    6.600000    0.000001   -0.000299
+    6.800000   -0.000005   -0.000163
+    7.000000   -0.000007   -0.000082
+    7.200000   -0.000007   -0.000027
+    7.400000   -0.000007   -0.000000
+    7.600000   -0.000006    0.000000
+    7.800000   -0.000004    0.000000
+    8.000000   -0.000003    0.000027
+    8.200000   -0.000002    0.000027
+ U U dfs 
+          41
+    0.200000    0.137098   -1.402611
+    0.400000    0.247788   -6.615061
+    0.600000    0.279720   -7.816416
+    0.800000    0.226858   -3.282346
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+    1.200000    0.084350   -0.560391
+    1.400000    0.053279   -1.527457
+    1.600000    0.046982   -2.203251
+    1.800000    0.053392   -2.411963
+    2.000000    0.062641   -2.271824
+    2.200000    0.069340   -1.959138
+    2.400000    0.071548   -1.605934
+    2.600000    0.069349   -1.280350
+    2.800000    0.063819   -1.007393
+    3.000000    0.056365   -0.789457
+    3.200000    0.048293   -0.619005
+    3.400000    0.040563   -0.486023
+    3.600000    0.033716   -0.381803
+    3.800000    0.027931   -0.299706
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+    4.200000    0.019189   -0.183895
+    4.400000    0.015869   -0.143839
+    4.600000    0.013029   -0.112492
+    4.800000    0.010565   -0.088002
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+    5.200000    0.006563   -0.053579
+    5.400000    0.004982   -0.041470
+    5.600000    0.003666   -0.031756
+    5.800000    0.002600   -0.023973
+    6.000000    0.001761   -0.017769
+    6.200000    0.001123   -0.012844
+    6.400000    0.000653   -0.009061
+    6.600000    0.000322   -0.006150
+    6.800000    0.000100   -0.004027
+    7.000000   -0.000041   -0.002476
+    7.200000   -0.000122   -0.001388
+    7.400000   -0.000161   -0.000653
+    7.600000   -0.000172   -0.000163
+    7.800000   -0.000166    0.000136
+    8.000000   -0.000150    0.000299
+    8.200000   -0.000130    0.000381
+ U U dfp 
+          41
+    0.200000    0.129678   -1.173954
+    0.400000    0.240683   -6.405071
+    0.600000    0.290651  -10.264896
+    0.800000    0.253958   -7.514941
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+    1.200000    0.048064    2.345023
+    1.400000   -0.042349    4.086497
+    1.600000   -0.101850    4.283834
+    1.800000   -0.131663    3.769457
+    2.000000   -0.138964    3.048410
+    2.200000   -0.131868    2.361050
+    2.400000   -0.117111    1.790237
+    2.600000   -0.099467    1.345032
+    2.800000   -0.081915    1.007610
+    3.000000   -0.066051    0.754681
+    3.200000   -0.052515    0.565398
+    3.400000   -0.041363    0.423491
+    3.600000   -0.032351    0.316958
+    3.800000   -0.025132    0.236875
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+    4.200000   -0.014758    0.131513
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+    4.600000   -0.008176    0.072110
+    4.800000   -0.005893    0.052926
+    5.000000   -0.004130    0.038504
+    5.200000   -0.002794    0.027674
+    5.400000   -0.001806    0.019565
+    5.600000   -0.001096    0.013551
+    5.800000   -0.000601    0.009143
+    6.000000   -0.000270    0.005959
+    6.200000   -0.000060    0.003728
+    6.400000    0.000064    0.002150
+    6.600000    0.000129    0.001116
+    6.800000    0.000155    0.000435
+    7.000000    0.000157    0.000027
+    7.200000    0.000145   -0.000190
+    7.400000    0.000127   -0.000327
+    7.600000    0.000106   -0.000354
+    7.800000    0.000086   -0.000354
+    8.000000    0.000068   -0.000327
+    8.200000    0.000052   -0.000299
+ U U dfd 
+          41
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+    0.400000    0.200426   -3.037008
+    0.600000    0.277278   -6.659197
+    0.800000    0.318290   -8.702120
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+    1.200000    0.294098   -6.889379
+    1.400000    0.252201   -5.136394
+    1.600000    0.205899   -3.646135
+    1.800000    0.162120   -2.525108
+    2.000000    0.124271   -1.731079
+    2.200000    0.093381   -1.184757
+    2.400000    0.069143   -0.813076
+    2.600000    0.050642   -0.560473
+    2.800000    0.036793   -0.388089
+    3.000000    0.026560   -0.269692
+    3.200000    0.019062   -0.187867
+    3.400000    0.013593   -0.130996
+    3.600000    0.009614   -0.091321
+    3.800000    0.006728   -0.063566
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+    4.200000    0.003142   -0.030477
+    4.400000    0.002075   -0.020898
+    4.600000    0.001327   -0.014177
+    4.800000    0.000811   -0.009497
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+    5.200000    0.000238   -0.004000
+    5.400000    0.000096   -0.002476
+    5.600000    0.000012   -0.001469
+    5.800000   -0.000034   -0.000789
+    6.000000   -0.000055   -0.000381
+    6.200000   -0.000061   -0.000136
+    6.400000   -0.000059    0.000027
+    6.600000   -0.000053    0.000109
+    6.800000   -0.000044    0.000136
+    7.000000   -0.000036    0.000136
+    7.200000   -0.000028    0.000136
+    7.400000   -0.000022    0.000109
+    7.600000   -0.000016    0.000109
+    7.800000   -0.000012    0.000082
+    8.000000   -0.000009    0.000054
+    8.200000   -0.000006    0.000054
+ U U ffs 
+          41
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+    0.400000    0.148619   18.325916
+    0.600000   -0.088447   23.668518
+    0.800000   -0.159180   22.353010
+    1.000000   -0.162554   19.533558
+    1.200000   -0.148785   14.650311
+    1.400000   -0.134169   10.343946
+    1.600000   -0.115162    7.067151
+    1.800000   -0.094916    4.713937
+    2.000000   -0.077591    3.148139
+    2.200000   -0.063852    2.122134
+    2.400000   -0.052774    1.436190
+    2.600000   -0.043475    0.979311
+    2.800000   -0.035466    0.676176
+    3.000000   -0.028535    0.472662
+    3.200000   -0.022612    0.334210
+    3.400000   -0.017683    0.239161
+    3.600000   -0.013725    0.173228
+    3.800000   -0.010660    0.126832
+    4.000000   -0.008351    0.093743
+    4.200000   -0.006631    0.069852
+    4.400000   -0.005338    0.052382
+    4.600000   -0.004336    0.039538
+    4.800000   -0.003527    0.029987
+    5.000000   -0.002848    0.022830
+    5.200000   -0.002265    0.017415
+    5.400000   -0.001761    0.013279
+    5.600000   -0.001330    0.010095
+    5.800000   -0.000968    0.007592
+    6.000000   -0.000673    0.005633
+    6.200000   -0.000441    0.004109
+    6.400000   -0.000263    0.002912
+    6.600000   -0.000134    0.002014
+    6.800000   -0.000044    0.001333
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+    7.400000    0.000068    0.000218
+    7.600000    0.000074    0.000027
+    7.800000    0.000072   -0.000054
+    8.000000    0.000066   -0.000136
+    8.200000    0.000057   -0.000163
+ U U ffp
+          41
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+    0.400000    0.187996   12.289723
+    0.600000   -0.014600    1.811653
+    0.800000   -0.013061  -18.100716
+    1.000000    0.038428  -20.159691
+    1.200000    0.082625  -15.719637
+    1.400000    0.101842  -10.912392
+    1.600000    0.102347   -7.196867
+    1.800000    0.094552   -4.672848
+    2.000000    0.083597   -3.042614
+    2.200000    0.071467   -1.994105
+    2.400000    0.059309   -1.320052
+    2.600000    0.047980   -0.886302
+    2.800000    0.038033   -0.604202
+    3.000000    0.029710   -0.417912
+    3.200000    0.023012   -0.293067
+    3.400000    0.017775   -0.208113
+    3.600000    0.013752   -0.149363
+    3.800000    0.010675   -0.108138
+    4.000000    0.008304   -0.078804
+    4.200000    0.006447   -0.057688
+    4.400000    0.004970   -0.042341
+    4.600000    0.003780   -0.031075
+    4.800000    0.002819   -0.022776
+    5.000000    0.002048   -0.016599
+    5.200000    0.001438   -0.012000
+    5.400000    0.000967   -0.008572
+    5.600000    0.000613   -0.006014
+    5.800000    0.000355   -0.004109
+    6.000000    0.000175   -0.002721
+    6.200000    0.000055   -0.001714
+    6.400000   -0.000019   -0.001007
+    6.600000   -0.000061   -0.000517
+    6.800000   -0.000081   -0.000218
+    7.000000   -0.000086   -0.000000
+    7.200000   -0.000081    0.000109
+    7.400000   -0.000072    0.000190
+    7.600000   -0.000061    0.000218
+    7.800000   -0.000050    0.000218
+    8.000000   -0.000039    0.000190
+    8.200000   -0.000030    0.000190
+ U U ffd 
+          41
+    0.200000    0.760862  -82.462662
+    0.400000    0.288524    9.356961
+    0.600000   -0.064386   44.436466
+    0.800000   -0.221551   38.073299
+    1.000000   -0.256077   24.563637
+    1.200000   -0.233604   14.619725
+    1.400000   -0.192327    8.526116
+    1.600000   -0.150744    4.993507
+    1.800000   -0.115075    2.972544
+    2.000000   -0.086300    1.804822
+    2.200000   -0.063835    1.118333
+    2.400000   -0.046721    0.707387
+    2.600000   -0.033939    0.456280
+    2.800000   -0.024539    0.299489
+    3.000000   -0.017702    0.199514
+    3.200000   -0.012757    0.134588
+    3.400000   -0.009186    0.091648
+    3.600000   -0.006598    0.062858
+    3.800000   -0.004713    0.043293
+    4.000000   -0.003334    0.029878
+    4.200000   -0.002323    0.020572
+    4.400000   -0.001584    0.014123
+    4.600000   -0.001048    0.009633
+    4.800000   -0.000665    0.006476
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+    5.200000   -0.000216    0.002776
+    5.400000   -0.000097    0.001714
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+    5.800000    0.000019    0.000544
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+    6.400000    0.000049   -0.000054
+    6.600000    0.000045   -0.000109
+    6.800000    0.000038   -0.000136
+    7.000000    0.000031   -0.000136
+    7.200000    0.000025   -0.000136
+    7.400000    0.000019   -0.000109
+    7.600000    0.000014   -0.000082
+    7.800000    0.000010   -0.000082
+    8.000000    0.000007   -0.000054
+    8.200000    0.000005   -0.000054
+ U U fff 
+          41
+    0.200000    0.916759 -119.867676
+    0.400000    0.721484  -76.854179
+    0.600000    0.512559  -40.516853
+    0.800000    0.345240  -19.656771
+    1.000000    0.227030   -9.486324
+    1.200000    0.147917   -4.698781
+    1.400000    0.096284   -2.411010
+    1.600000    0.062851   -1.284160
+    1.800000    0.041164   -0.708721
+    2.000000    0.027035   -0.403899
+    2.200000    0.017797   -0.236821
+    2.400000    0.011741   -0.142343
+    2.600000    0.007760   -0.087321
+    2.800000    0.005135   -0.054477
+    3.000000    0.003397   -0.034450
+    3.200000    0.002241   -0.021960
+    3.400000    0.001470   -0.014095
+    3.600000    0.000953   -0.009061
+    3.800000    0.000608   -0.005823
+    4.000000    0.000378   -0.003728
+    4.200000    0.000227   -0.002367
+    4.400000    0.000129   -0.001469
+    4.600000    0.000066   -0.000898
+    4.800000    0.000028   -0.000517
+    5.000000    0.000006   -0.000299
+    5.200000   -0.000005   -0.000136
+    5.400000   -0.000011   -0.000054
+    5.600000   -0.000012   -0.000000
+    5.800000   -0.000012    0.000027
+    6.000000   -0.000011    0.000027
+    6.200000   -0.000009    0.000027
+    6.400000   -0.000007    0.000027
+    6.600000   -0.000005    0.000027
+    6.800000   -0.000004    0.000027
+    7.000000   -0.000003    0.000027
+    7.200000   -0.000002    0.000027
+    7.400000   -0.000001    0.000000
+    7.600000   -0.000001    0.000000
+    7.800000   -0.000001    0.000000
+    8.000000   -0.000000    0.000000
+    8.200000   -0.000000    0.000000
+ U O sps 
+          41
+    0.200000   -0.081028   -3.609182
+    0.400000   -0.175119   -1.297194
+    0.600000   -0.262822    6.570135
+    0.800000   -0.298702   11.691507
+    1.000000   -0.267298   11.129674
+    1.200000   -0.190575    7.953343
+    1.400000   -0.099131    4.649283
+    1.600000   -0.015156    2.098705
+    1.800000    0.050281    0.391191
+    2.000000    0.094418   -0.637291
+    2.200000    0.119252   -1.184729
+    2.400000    0.128795   -1.415863
+    2.600000    0.127376   -1.451265
+    2.800000    0.118811   -1.373087
+    3.000000    0.106134   -1.234962
+    3.200000    0.091603   -1.071203
+    3.400000    0.076812   -0.903309
+    3.600000    0.062815   -0.744259
+    3.800000    0.050236   -0.601099
+    4.000000    0.039379   -0.477043
+    4.200000    0.030311   -0.372687
+    4.400000    0.022947   -0.287080
+    4.600000    0.017110   -0.218290
+    4.800000    0.012581   -0.164057
+    5.000000    0.009133   -0.121961
+    5.200000    0.006551   -0.089743
+    5.400000    0.004648   -0.065389
+    5.600000    0.003265   -0.047185
+    5.800000    0.002271   -0.033742
+    6.000000    0.001566   -0.023892
+    6.200000    0.001071   -0.016762
+    6.400000    0.000727   -0.011674
+    6.600000    0.000489   -0.008055
+    6.800000    0.000327   -0.005497
+    7.000000    0.000217   -0.003728
+    7.200000    0.000143   -0.002503
+    7.400000    0.000094   -0.001687
+    7.600000    0.000061   -0.001116
+    7.800000    0.000040   -0.000735
+    8.000000    0.000025   -0.000490
+    8.200000    0.000016   -0.000327
+ O U sss 
+          41
+    0.200000    0.170900  -14.319828
+    0.400000    0.117497  -12.109938
+    0.600000    0.040273   -8.871211
+    0.800000   -0.047750   -5.362766
+    1.000000   -0.134671   -1.264921
+    1.200000   -0.206754    2.532128
+    1.400000   -0.254072    5.128802
+    1.600000   -0.274500    6.413071
+    1.800000   -0.271978    6.689783
+    2.000000   -0.253126    6.328334
+    2.200000   -0.224687    5.628376
+    2.400000   -0.192192    4.796061
+    2.600000   -0.159558    3.958359
+    2.800000   -0.129209    3.185202
+    3.000000   -0.102417    2.509407
+    3.200000   -0.079659    1.941043
+    3.400000   -0.060909    1.477034
+    3.600000   -0.045851    1.107422
+    3.800000   -0.034022    0.819117
+    4.000000   -0.024912    0.598378
+    4.200000   -0.018018    0.432144
+    4.400000   -0.012884    0.308849
+    4.600000   -0.009117    0.218589
+    4.800000   -0.006389    0.153363
+    5.000000   -0.004438    0.106750
+    5.200000   -0.003057    0.073743
+    5.400000   -0.002089    0.050586
+    5.600000   -0.001418    0.034477
+    5.800000   -0.000955    0.023347
+    6.000000   -0.000639    0.015701
+    6.200000   -0.000425    0.010504
+    6.400000   -0.000281    0.006993
+    6.600000   -0.000184    0.004599
+    6.800000   -0.000120    0.003020
+    7.000000   -0.000078    0.001986
+    7.200000   -0.000050    0.001279
+    7.400000   -0.000032    0.000816
+    7.600000   -0.000020    0.000517
+    7.800000   -0.000013    0.000327
+    8.000000   -0.000008    0.000218
+    8.200000   -0.000005    0.000136
+ O U sds 
+          41
+    0.200000    0.034091   -1.727814
+    0.400000    0.123457   -5.618144
+    0.600000    0.239193   -9.723662
+    0.800000    0.352672  -13.713178
+    1.000000    0.438085  -16.622265
+    1.200000    0.479155  -17.410852
+    1.400000    0.475420  -16.342014
+    1.600000    0.437724  -14.216426
+    1.800000    0.380550  -11.735944
+    2.000000    0.316740   -9.343002
+    2.200000    0.255212   -7.252705
+    2.400000    0.200847   -5.532075
+    2.600000    0.155429   -4.168322
+    2.800000    0.118832   -3.113799
+    3.000000    0.089992   -2.310981
+    3.200000    0.067553   -1.705147
+    3.400000    0.050220   -1.249846
+    3.600000    0.036898   -0.908316
+    3.800000    0.026721   -0.652611
+    4.000000    0.019014   -0.461995
+    4.200000    0.013250   -0.321067
+    4.400000    0.009011   -0.218181
+    4.600000    0.005954   -0.144302
+    4.800000    0.003802   -0.092410
+    5.000000    0.002326   -0.056845
+    5.200000    0.001345   -0.033171
+    5.400000    0.000716   -0.017960
+    5.600000    0.000330   -0.008599
+    5.800000    0.000105   -0.003129
+    6.000000   -0.000014   -0.000163
+    6.200000   -0.000070    0.001279
+    6.400000   -0.000089    0.001796
+    6.600000   -0.000087    0.001823
+    6.800000   -0.000076    0.001633
+    7.000000   -0.000062    0.001361
+    7.200000   -0.000048    0.001061
+    7.400000   -0.000036    0.000816
+    7.600000   -0.000026    0.000599
+    7.800000   -0.000019    0.000435
+    8.000000   -0.000013    0.000299
+    8.200000   -0.000009    0.000218
+ O U sfs 
+          41
+    0.200000   -0.004504    3.639251
+    0.400000    0.002153    7.829695
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+ O U pds 
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+ O U pdp 
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+ O U pfs
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+ O U pfp 
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+ O O sss 
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+ O O sps 
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+ O O pps 
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+ O O ppp 
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+ H O sss 
+          49
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+ H O sps 
+          49
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
@@ -0,0 +1,315 @@
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.plugin b/examples/QM/LATTE/dump.8Sep22.aimd.plugin
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.plugin
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+1 1 2.69716 2.7016 -0.00414866 -0.592621 0.342077 -0.8755 0.0954526 0.0649239 -0.0344841
+2 2 1.40467 4.07154 1.37828 14.5213 4.47868 5.90795 1.92083 -0.0663258 -0.0540045
+3 2 4.04281 4.08086 1.35185 -4.67049 6.44967 0.395215 -2.08198 -0.050094 0.00328881
+4 1 2.69847 -0.00489492 2.70345 -0.314881 -1.02611 0.72954 0.124076 0.0770317 0.0650736
+5 2 1.37725 1.3429 4.03857 8.94041 -1.49782 -2.38655 2.13119 -0.00216234 0.0232295
+6 2 4.04036 1.35367 4.04173 -5.28496 0.749867 -1.74431 -2.18956 -0.0233735 -0.00310338
+ITEM: TIMESTEP
+20
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z vx vy vz fx fy fz
+1 1 2.69701 2.70169 -0.00436758 -0.591624 0.342751 -0.875861 0.101254 0.0679866 -0.0366705
+2 2 1.40833 4.07266 1.37976 14.8083 4.46827 5.89948 1.88489 -0.0717024 -0.0582989
+3 2 4.0416 4.08247 1.35195 -4.98257 6.44189 0.395662 -2.05686 -0.0531772 0.00263798
+4 1 2.69839 -0.00515135 2.70363 -0.313579 -1.0253 0.730227 0.132925 0.0831089 0.0705072
+5 2 1.37953 1.34253 4.03797 9.26012 -1.49812 -2.38291 2.1088 -0.00177977 0.0249746
+6 2 4.039 1.35386 4.04129 -5.61376 0.746262 -1.74478 -2.171 -0.0244362 -0.00315046
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/electrons.dat b/examples/QM/LATTE/electrons.dat
new file mode 100644
index 0000000000..a7ef400ed6
--- /dev/null
+++ b/examples/QM/LATTE/electrons.dat
@@ -0,0 +1,15 @@
+Noelem=  2
+Element   basis    Numel   Es          Ep        Ed          Ef    Mass     HubbardU  Wss        Wpp      Wdd        Wff
+U sdf 6.0 -4.08 0.0 0.816 -0.586 238.05078 9.0 0.0 0.0 0.0 0.0
+O sp 6.0 -23.77 -8.85 0.0 0.0 15.994915 12.2 0.0 0.0 0.0 0.0
+
+
+W spd 6.0 -4.52 0.53 -2.91 0.0 183.84 7.048 0.0 0.0 0.0 0.0
+Mo sd  6.0 -3.29 0.0 -1.98 0.0 95.95 6.48 0.0 0.0 0.0 0.0
+S sp  6.0 -14.00 -3.97 0.0 0.0 32.06 8.28 0.0 -0.4278 0.0 0.0
+
+
+N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000 
+H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000 
+C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000 
+O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000 
diff --git a/examples/QM/LATTE/in.aimd b/examples/QM/LATTE/in.aimd
new file mode 100644
index 0000000000..8039f692b7
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd
@@ -0,0 +1,26 @@
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi &
+                id type x y z vx vy vz fx fy fz
+
+run             20
diff --git a/examples/QM/LATTE/in.aimd.plugin b/examples/QM/LATTE/in.aimd.plugin
new file mode 100644
index 0000000000..a485cb671a
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd.plugin
@@ -0,0 +1,27 @@
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin &
+                id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                command "run 20"
diff --git a/examples/QM/LATTE/in.series b/examples/QM/LATTE/in.series
new file mode 100644
index 0000000000..ac383b53a2
--- /dev/null
+++ b/examples/QM/LATTE/in.series
@@ -0,0 +1,37 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+
+  write_dump      all custom dump.series.mpi.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
diff --git a/examples/QM/LATTE/in.series.plugin b/examples/QM/LATTE/in.series.plugin
new file mode 100644
index 0000000000..0985503746
--- /dev/null
+++ b/examples/QM/LATTE/in.series.plugin
@@ -0,0 +1,32 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                  command "run 0"
+
+  write_dump      all custom dump.series.plugin.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
diff --git a/examples/QM/LATTE/latte.in b/examples/QM/LATTE/latte.in
new file mode 100755
index 0000000000..5786bb6588
--- /dev/null
+++ b/examples/QM/LATTE/latte.in
@@ -0,0 +1,67 @@
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= './'
+  SCLTYPE= TABLE
+  DEBUGON= 0
+  FERMIM= 6
+  CGORLIB= 1 CGTOL= 1.0e-6
+  KBT= 1.0
+  NORECS= 5
+  ENTROPYKIND= 1
+  PPOTON= 2 VDWON= 0
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
+  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
+  MAXSCF= 250
+  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 0
+  QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
+  #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+  ORDERNMOL= 0
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 3000
+  LCNON= 0 LCNITER= 4 CHTOL= 0.01
+  SKIN= 1.0
+  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
+  MDON= 1
+  PBCON= 1
+  RESTART= 0
+  CHARGE= 0
+  XBO= 1
+  XBODISON= 1
+  XBODISORDER= 5
+  NGPU= 2
+  KON= 0
+  COMPFORCE= 1
+  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
+  PPFITON=  0
+  ALLFITON= 0
+  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 
+  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
+  PARREP= 0
+  ER= 1.0
+  #DOKERNEL= T
+}
+
+MDCONTROL{
+MAXITER= 2000
+UDNEIGH= 1
+DT= 0.5
+TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
+DUMPFREQ= 250
+RSFREQ= 500
+WRTFREQ= 1
+TOINITTEMP5= 1
+THERMPER= 500
+THERMRUN= 50000
+NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
+PTARGET= 0.0 NPTTYPE= ISO
+SHOCKON= 0
+SHOCKSTART= 100000
+SHOCKDIR= 1
+UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
+MDADAPT= 0
+GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
+}
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
new file mode 100644
index 0000000000..89ae638ae3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 |   0.0 |  0.00
+Output  | 0.0009257  | 0.0009257  | 0.0009257  |   0.0 |  0.03
+Modify  | 3.3989     | 3.3989     | 3.3989     |   0.0 | 99.97
+Other   |            | 6.824e-05  |            |       |  0.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
new file mode 100644
index 0000000000..63baf71ec5
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.005 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms
+
+Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s
+99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.746e-05  | 2.5213e-05 | 3.2966e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 |   0.0 |  0.00
+Output  | 0.001642   | 0.0018189  | 0.0019957  |   0.4 |  0.01
+Modify  | 25.203     | 25.203     | 25.203     |   0.0 | 99.99
+Other   |            | 0.000307   |            |       |  0.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:26
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
new file mode 100644
index 0000000000..9f987d7311
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
@@ -0,0 +1,103 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin                 id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 command "run 20"
+run 20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.299e-05  | 1.299e-05  | 1.299e-05  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 |   0.0 |  0.00
+Output  | 0.001118   | 0.001118   | 0.001118   |   0.0 |  0.04
+Modify  | 2.743      | 2.743      | 2.743      |   0.0 | 99.95
+Other   |            | 0.0001456  |            |       |  0.01
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
new file mode 100644
index 0000000000..4ff1e29aeb
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   18.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    131.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    135.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   164.00000000000000     
+ Time for GETMDF =   164.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    138.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    148.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    141.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     15.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    136.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   165.00000000000000     
+ Time for GETMDF =   165.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   174.00000000000000     
+ Time for GETMDF =   174.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    145.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
new file mode 100644
index 0000000000..443e6f3617
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1092.0000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1119.0000000000000     
+ Time for GETMDF =   1119.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1107.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1133.0000000000000     
+ Time for GETMDF =   1133.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1205.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1231.0000000000000     
+ Time for GETMDF =   1231.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1249.0000000000000     
+ Time for GETMDF =   1249.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1157.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1183.0000000000000     
+ Time for GETMDF =   1183.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1251.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1279.0000000000000     
+ Time for GETMDF =   1279.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1244.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1246.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1237.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1264.0000000000000     
+ Time for GETMDF =   1264.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1213.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1239.0000000000000     
+ Time for GETMDF =   1239.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1221.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1246.0000000000000     
+ Time for GETMDF =   1246.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1251.0000000000000     
+ Time for GETMDF =   1251.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1255.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1281.0000000000000     
+ Time for GETMDF =   1281.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1278.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1304.0000000000000     
+ Time for GETMDF =   1304.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1279.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1303.0000000000000     
+ Time for GETMDF =   1303.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1289.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     13.000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ Time for GETMDF   1316.0000000000000     
+ Time for GETMDF =   1316.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1295.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1320.0000000000000     
+ Time for GETMDF =   1320.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1288.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1313.0000000000000     
+ Time for GETMDF =   1313.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
new file mode 100644
index 0000000000..5d2f590449
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   161.00000000000000     
+ Time for GETMDF =   161.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    107.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     22.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   151.00000000000000     
+ Time for GETMDF =   151.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    80.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    133.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     29.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    120.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    99.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   141.00000000000000     
+ Time for GETMDF =   141.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    84.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    85.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    82.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   118.00000000000000     
+ Time for GETMDF =   118.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   123.00000000000000     
+ Time for GETMDF =   123.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ Time for GETMDF   124.00000000000000     
+ Time for GETMDF =   124.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    90.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   125.00000000000000     
+ Time for GETMDF =   126.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    86.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
new file mode 100644
index 0000000000..f1f72289e3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms
+
+71.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.397e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms
+
+136.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.466e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:02
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
new file mode 100644
index 0000000000..590fa8e18a
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms
+
+127.8% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.956e-06  |            |       |100.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms
+
+147.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.375e-06  |            |       |100.00
+
+Nlocal:            4.5 ave           9 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:            1.5 ave           3 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 2 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms
+
+122.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.444e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:            2.5 ave           4 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:08
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
new file mode 100644
index 0000000000..374518d018
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
@@ -0,0 +1,256 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms
+
+143.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.396e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms
+
+190.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.048e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+Total wall time: 0:00:01
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1
new file mode 100644
index 0000000000..a8bf62acb9
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.1
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   38.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7065111610299368E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6516594898222721E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         117
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         118
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         119
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4037817379135618E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         120
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0290286166008187E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         121
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6731829896360395E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         122
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         123
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0144819616914091E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         124
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7098727314075504E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         125
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4206594511940764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         126
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1460687672255645E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         127
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8853654465164098E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         128
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6378506133315511E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         129
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         130
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1797623373529547E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         131
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9679578174300900E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         132
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7668765738851917E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         133
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5759771708221422E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         134
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3947453328408983E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         135
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2226925265055328E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         136
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0593547594159887E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         137
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9042913608501308E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         138
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7570838003754261E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         139
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6173346360236494E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         140
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4846664407052188E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         141
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3587208402009452E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         142
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2391574816538196E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         143
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1256532632962788E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         144
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0179013390242417E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         146
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2173915310316232E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9438219384392283E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7945815606056357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6529070784597764E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5184149354817720E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3907409607559771E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2695396351135599E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1544826900310454E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0452587201624794E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9415719376691953E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8431416404229850E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7497014515033271E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6609983333193412E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5767919991915846E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4968546990790088E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4209698906419987E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2156276019137380E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1539998878706825E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0954965357079516E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8967609390699920E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4457291715800409E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6111021596325656E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1835990016150220E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0728991190210877E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8680518576452698E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7733473467451688E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    683.00000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     40.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   761.00000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   23.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   2.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2003700474716439E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         106
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         107
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4948902639704329E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9742210350700589E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3389569714946674E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7848002509832668E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3014357914140646E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8798219364745137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5119384350347218E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1911117364936672E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         169
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9113988170005314E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         170
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6671919400579327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         171
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4542644866111232E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         172
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685552608360240E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         173
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1064349436651355E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         174
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6519792158744622E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         175
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4199314187571872E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         176
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3441697168163955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         177
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4054317405748407E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         178
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5880633453853079E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         179
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         180
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2514769482693282E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         181
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         182
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2347680090083486E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         183
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         184
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4616531035803746E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1473489653089928E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8736234785876604E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         187
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6336487718149328E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         188
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4248602298039259E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         189
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2432166407450040E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0841216813162191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         191
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4526608762635078E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         192
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2481799168476755E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         193
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2006844931138403E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2793104049774229E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         195
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4767301804758972E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         196
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7786219425915988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1029.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   1080.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.2 b/examples/QM/LATTE/log.8Sep22.series.latte.2
new file mode 100644
index 0000000000..cc981d54e1
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.2
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   17.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7065111610299368E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6516594898222721E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9679578174300900E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7668765738851917E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5759771708221422E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3947453328408983E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2226925265055328E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0593547594159887E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9042913608501308E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7570838003754261E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6173346360236494E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4846664407052188E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3587208402009452E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2391574816538196E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1256532632962788E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0179013390242417E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2173915310316232E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9438219384392283E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7945815606056357E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5767919991915846E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2156276019137380E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1539998878706825E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0954965357079516E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8967609390699920E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4457291715800409E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6111021596325656E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         209
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         210
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         211
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         212
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         213
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         214
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         215
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         216
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         217
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         218
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         219
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         220
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         221
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         222
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         223
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         224
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         225
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         226
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         227
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         228
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         229
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         230
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         231
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1835990016150220E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         232
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0728991190210877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         233
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         234
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8680518576452698E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         235
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7733473467451688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         236
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6834458160808197E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         237
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         238
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5170839251510415E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         239
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         240
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3671631493572534E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         241
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2978526031659499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         242
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2320562681189529E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         243
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1695958312962773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         244
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1103007402368803E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         245
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0540132322489626E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         246
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         247
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         248
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3264.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     24.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3309.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   3.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2003700474716439E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         119
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         120
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         121
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         122
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         123
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         125
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4948902639704329E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9742210350700589E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3389569714946674E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7848002509832668E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3014357914140646E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8798219364745137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5119384350347218E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1911117364936672E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9113988170005314E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2685552608360240E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         184
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4616531035803746E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1473489653089928E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8736234785876604E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         187
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6336487718149328E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         188
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4248602298039259E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         189
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2432166407450040E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0841216813162191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         191
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4526608762635078E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         192
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2481799168476755E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         193
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2006844931138403E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.2793104049774229E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         195
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4767301804758972E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         196
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7786219425915988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3248.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3277.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/ppots.dftb b/examples/QM/LATTE/ppots.dftb
new file mode 100644
index 0000000000..59ba0a04c7
--- /dev/null
+++ b/examples/QM/LATTE/ppots.dftb
@@ -0,0 +1,178 @@
+3
+U O
+101
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diff --git a/examples/QM/README b/examples/QM/README
new file mode 100644
index 0000000000..6028d2be8d
--- /dev/null
+++ b/examples/QM/README
@@ -0,0 +1,21 @@
+Each of the directories shows how to use LAMMPS in tandem with a
+specific quantum code
+
+LATTE = semi-empirical tight-binding code from LANL
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+To be added later (as of Aug 2022):
+
+Quantum Espresso (QE) = DFT code for materials modeling
+  https://www.quantum-espresso.org/
+
+DFT-FE = real-space DFT code from U Michigan
+  https://github.com/dftfeDevelopers/dftfe
+
+INQ = DFT code from LLNL
+  https://github.com/LLNL/inq
+
+NWChem = computational chemistry code from PNNL
+  focus here is on DFT portion of NWChem
+  https://www.nwchem-sw.org
diff --git a/examples/README b/examples/README
index 8f4cb0bd75..b563fd818e 100644
--- a/examples/README
+++ b/examples/README
@@ -189,6 +189,9 @@ corresponding doc page in the manual for more info.  See the
 https://docs.lammps.org/Build_package.html page for more info about
 installing and building packages.
 
+The QM directory has examples of how to use LAMMPS in tandem with
+several quantum codes.
+
 The TIP4P directory has an example for testing forces computed on a
 GPU.
 
diff --git a/examples/mdi/README b/examples/mdi/README
index c6267a7abb..4669b2febd 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -2,15 +2,17 @@ These are examples that work the MDI package in LAMMPS which uses the
 MolSSI MDI library for coupling codes together and communicating
 between them with MDI messages.
 
-Within the MDI context, one code is the driver and another code is
-the engine.  The 2 codes can be written in any language; C++ (LAMMPS)
-and Python are illustrated here.  The 2 codes can each be stand-alone
-codes, in which case they can be run on different numbers of processors.
-The 2
-codes can communicate either via TCP (sockets) or via MPI.  For the
-TCP case, the driver and engine need to be launched separately,
-e.g. in 2 windows on your desktop machine.  For the MPI case, a single
-mpirun command launches both codes.
+There are more examples of using LAMMPS with quantum codes via MDI in
+the examples/QM directory.
+
+Within the MDI context, one code is the driver and another code is the
+engine.  The 2 codes can be written in any language; C++ (LAMMPS) and
+Python are illustrated here.  The 2 codes can each be stand-alone
+codes, in which case they can be run on different numbers of
+processors.  The 2 codes can communicate either via TCP (sockets) or
+via MPI.  For the TCP case, the driver and engine need to be launched
+separately, e.g. in 2 windows on your desktop machine.  For the MPI
+case, a single mpirun command launches both codes.
 
 Alternatively the engine code can be a plugin library which the driver
 code loads, in which case the driver and engine run on the same
@@ -19,17 +21,39 @@ processors.
 LAMMPS supports operating in all these MDI modes.  It can be an engine
 operating either as a stand-alone code or as a plugin.  It can also be
 a driver and couple to an engine that is either a stand-alone code or
-a plugin.  Examples for all these use cases are in this directory.
-The Run.sh file shows how run in all the modes.  Type "sh Run.sh"
-to try them all out.
+a plugin.  
 
-To use LAMMPS as a plugin engine, you must build it as a shared
-library.  Something like this with make, which also builds the normal
-LAMMPS executable lmp_mpi:
+Examples for all these use cases, using LAMMPS as a driver and as an
+engine are in this directory.  The Run.sh file shows how run in all
+the modes.  Type "sh Run.sh" to try them all out.
 
-cd src
-make yes-mdi
-make mode=shlib mpi
+Examples for using LAMMPS as a driver with the tight-binding code
+LATTE are in the examples/QM/LATTE sub-directory.  See its README file
+for more info.
+
+-------------------------------------------------
+
+Here is how to build LAMMPS with MDI support.  Both as an executable
+and a shared library.  The former is needed to use LAMMPS as an MDI
+driver or as an MDI engine in stand-alone mode.  The latter is needed
+to use LAMMPS as an MDI engine in plugin mode.
+
+Build via regular make:
+
+% cd lammps/src
+% make lib-mdi args="-m mpi"    # download, install MDI in lib/mdi w/ MPI support
+% make yes-mdi                  # include MDI package in LAMMPS build
+% make mode=shlib mpi           # creates lmp_mpi and liblammps.so
+
+Build via CMake:
+
+cd lammps
+mkdir build; cd build
+cmake -D PKG_MDI=yes -D BUILD_SHARED_LIBS=yes ../cmake
+make                            # creates lmp and liblammps.so
+
+Both of these build procedures build LAMMPS both as an executable
+(lmp_mpi) and as a shared library (liblammps.so).
 
 -------------------------------------------------
 
@@ -39,9 +63,9 @@ Python/mpi4py are using same the same version of MPI.
 
 You will also need MDI installed in your Python. You cannot use the
 LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
-static library, not shared, which Python requires.
+static library, while Python requires a shared library.
 
-You can install MDI in your Python via conda:
+Instead you can install MDI in your Python via conda:
 
 % conda install -c conda-forge pymdi=1.4.1
 
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 80414c9873..5e2444b4d1 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -316,6 +316,9 @@ class UCL_Device {
   std::vector<CUstream> _cq;
   CUdevice _cu_device;
   CUcontext _context;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CUcontext _old_context;
+#endif
 };
 
 // Grabs the properties for all devices
@@ -391,8 +394,14 @@ int UCL_Device::set_platform(const int pid) {
 int UCL_Device::set(int num) {
   clear();
   _device=_properties[num].device_id;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context));
+  CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
+  CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device);
+#else
   CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
   CUresult err=cuCtxCreate(&_context,0,_cu_device);
+#endif
   if (err!=CUDA_SUCCESS) {
     #ifndef UCL_NO_EXIT
     std::cerr << "UCL Error: Could not access accelerator number " << num
@@ -401,13 +410,23 @@ int UCL_Device::set(int num) {
     #endif
     return UCL_ERROR;
   }
+#if GERYON_NVD_PRIMARY_CONTEXT
+  if (_context != _old_context) {
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_context));
+  }
+#endif
   return UCL_SUCCESS;
 }
 
 void UCL_Device::clear() {
   if (_device>-1) {
     for (int i=1; i<num_queues(); i++) pop_command_queue();
-    cuCtxDestroy(_context);
+#if GERYON_NVD_PRIMARY_CONTEXT
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_old_context));
+    CU_SAFE_CALL_NS(cuDevicePrimaryCtxRelease(_cu_device));
+#else
+    cuCtxDestroy(_context));
+#endif
   }
   _device=-1;
 }
diff --git a/lib/gpu/geryon/nvd_macros.h b/lib/gpu/geryon/nvd_macros.h
index 5c1f7f25d5..ac2e6cc682 100644
--- a/lib/gpu/geryon/nvd_macros.h
+++ b/lib/gpu/geryon/nvd_macros.h
@@ -7,6 +7,13 @@
 
 #define CUDA_INT_TYPE size_t
 
+// Use the primary context for GPU access to enable compatibility with tools
+// like OpenMPI accessing the GPU through the runtime interface.
+// Set to 0 to revert to old behavior
+#ifndef GERYON_NVD_PRIMARY_CONTEXT
+#define GERYON_NVD_PRIMARY_CONTEXT 1
+#endif
+
 #ifdef MPI_GERYON
 #include "mpi.h"
 #define NVD_GERYON_EXIT do {                                               \
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index 5452853b82..0dbc4d03cf 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -27,19 +27,17 @@ specify -m and optionally -e, order does not matter
 
 Examples:
 
-make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
-make lib-colvars args="-m mpi"  # build COLVARS lib with same settings as in the mpi Makefile in src
-make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
+make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Makefile in src
 """
 
 # settings
 
-version = "1.4.1"
+version = "1.4.10"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \
+              '1.4.10' : '1c203b7fd462d9934834f643f09f3c06', \
               }
 
 # print error message or help
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 518faa6e94..8fb4744fa6 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -15,6 +15,10 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "pair_hybrid.h"
 
 #include <cmath>
 
@@ -87,6 +91,42 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDielectric::init()
+{
+  AtomVec::init();
+
+  // since atom style dielectric modifies the charge q, it will produce incorrect results
+  // with pair styles using coulomb without dielectric support.
+
+  std::string pair_style(force->pair_style);
+  if ((pair_style != "none") && (pair_style != "zero") && !utils::strmatch(force->pair_style,"/dielectric")) {
+    bool mismatch = false;
+    if (utils::strmatch(force->pair_style,"^reaxff")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"^comb")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"coul")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"tip4p")) mismatch = true;
+    if (utils::strmatch(force->pair_style,"dipole")) mismatch = true;
+
+    if (utils::strmatch(force->pair_style,"^hybrid")) {
+      auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
+      if (hybrid) {
+        for (int i = 0; i < hybrid->nstyles; i++) {
+          if (utils::strmatch(hybrid->keywords[i],"^reaxff")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"^comb")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"coul")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"tip4p")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i],"dipole")) mismatch = true;
+        }
+      }
+    }
+    if (mismatch)
+      error->all(FLERR, "Pair style {} is not compatible with atom style {}",
+                 pair_style, atom->get_style());
+  }
+}
+
 /* ----------------------------------------------------------------------
    set local copies of all grow ptrs used by this class, except defaults
    needed in replicate when 2 atom classes exist and it calls pack_restart()
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 91c3b84124..77b6001896 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -31,6 +31,7 @@ class AtomVecDielectric : public AtomVec {
  public:
   AtomVecDielectric(class LAMMPS *);
 
+  void init() override;
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index e9e549b66a..912f0fd2e5 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -38,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr)
 {
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 62f2a978be..32b6e34360 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -41,6 +41,7 @@ PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
 {
   nmax = 0;
   single_enable = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index ea9013d15e..ac4e470ff7 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulCutDielectric::PairLJCutCoulCutDielectric(LAMMPS *_lmp) : PairLJCut
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,15 +94,16 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 42e6b1b5d8..46b032a369 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulDebyeDielectric::PairLJCutCoulDebyeDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index 70958db439..2bd02b500e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJCutCoulLongDielectric::PairLJCutCoulLongDielectric(LAMMPS *_lmp) : PairLJC
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 24c669d091..d5cedd7713 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -47,6 +47,7 @@ PairLJCutCoulMSMDielectric::PairLJCutCoulMSMDielectric(LAMMPS *_lmp) : PairLJCut
   nmax = 0;
   ftmp = nullptr;
   efield = nullptr;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index af75baf68b..189bc78f20 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJLongCoulLongDielectric::PairLJLongCoulLongDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 12bd6938aa..18b0a8f8c2 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
-#define MAXELEMENT 103           // used elsewhere in MDI package
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ---------------------------------------------------------------------- */
 
@@ -33,8 +33,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0)
-    error->all(FLERR, "Cannot use MDI engine without atom IDs");
+  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
 
@@ -55,41 +54,51 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   int iarg = 3;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"virial") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    if (strcmp(arg[iarg], "virial") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        virialflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        virialflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        addflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        addflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "every") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      every = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (every <= 0) error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"connect") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "connect") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        connectflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        connectflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"elements") == 0) {
+    } else if (strcmp(arg[iarg], "elements") == 0) {
       int ntypes = atom->ntypes;
-      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      delete [] elements;
-      elements = new int[ntypes+1];
+      if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      delete[] elements;
+      elements = new int[ntypes + 1];
       for (int i = 1; i <= ntypes; i++) {
-        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp);
         if (elements[i] < 1 || elements[i] > MAXELEMENT)
-          error->all(FLERR,"Illegal fix mdi/qm command");
+          error->all(FLERR, "Illegal fix mdi/qm command");
       }
-      iarg += ntypes+1;
-    } else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += ntypes + 1;
+    } else
+      error->all(FLERR, "Illegal fix mdi/qm command");
   }
 
   // fix output settings are based on optional keywords
@@ -217,26 +226,26 @@ void FixMDIQM::init()
         plugin = 1;
         int method;
         MDI_Get_method(&method, mdicomm);
-        if (method != MDI_PLUGIN)
-          error->all(FLERR, "MDI internal error for plugin engine");
+        if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine");
       }
 
-    // connection should have been already made by "mdi connect" command
-    // only works for stand-alone engines
+      // connection should have been already made by "mdi connect" command
+      // only works for stand-alone engines
 
     } else {
       plugin = 0;
 
       if (lmp->mdicomm == nullptr)
-        error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect");
+        error->all(FLERR, "Fix mdi/qm is not connected to engine via mdi connect");
 
       int nbytes = sizeof(MDI_Comm);
       char *ptrcomm = (char *) lmp->mdicomm;
-      memcpy(&mdicomm,ptrcomm,nbytes);
+      memcpy(&mdicomm, ptrcomm, nbytes);
     }
   }
 
   // send natoms, atom types or elements, and simulation box to engine
+  // confirm engine count of NATOMS is correct
   // this will trigger setup of a new system
   // subsequent calls in post_force() will be for same system until new init()
 
@@ -245,36 +254,41 @@ void FixMDIQM::init()
   int natoms_exists;
   int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists);
   if (ierr) error->all(FLERR, "MDI: >NATOMS command check");
-  if ( natoms_exists ) {
+  MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world);
 
+  if (natoms_exists) {
     ierr = MDI_Send_command(">NATOMS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: >NATOMS command");
-    int n = static_cast<int> (atom->natoms);
+    int n = static_cast<int>(atom->natoms);
     ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
     if (ierr) error->all(FLERR, "MDI: >NATOMS data");
 
-  } else { // confirm that the engine's NATOMS is correct
-
+  } else {
     ierr = MDI_Send_command("<NATOMS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: <NATOMS command");
     int n;
     ierr = MDI_Recv(&n, 1, MDI_INT, mdicomm);
     if (ierr) error->all(FLERR, "MDI: <NATOMS data");
-    if ( n != atom->natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command.");
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
+    if (n != atom->natoms)
+      error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command");
   }
 
   int elements_exists;
   int types_exists;
   ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists);
   if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check");
+  MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world);
+
   ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists);
   if (ierr) error->all(FLERR, "MDI: >TYPES command check");
-  if ( elements && elements_exists ) {
-      send_elements();
-  } else if ( types_exists ) {
-      send_types();
-  }
+  MPI_Bcast(&types_exists, 1, MPI_INT, 0, world);
+
+  if (elements && elements_exists)
+    send_elements();
+  else if (types_exists)
+    send_types();
   send_box();
 }
 
@@ -301,8 +315,7 @@ void FixMDIQM::post_force(int vflag)
 
   // if simulation box dynamically changes, send current box to MDI engine
 
-  if (domain->box_change_size || domain->box_change_shape)
-    send_box();
+  if (domain->box_change_size || domain->box_change_shape) send_box();
 
   // gather all coords, ordered by atomID
 
@@ -319,7 +332,7 @@ void FixMDIQM::post_force(int vflag)
     buf3[3 * index + 2] = x[i][2] * lmp2mdi_length;
   }
 
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world);
 
   // send current coords to MDI engine
@@ -358,7 +371,6 @@ void FixMDIQM::post_force(int vflag)
     fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
   }
 
-
   // optionally add forces to owned atoms
   // use atomID of local atoms to index into ordered buf3
 
@@ -372,7 +384,8 @@ void FixMDIQM::post_force(int vflag)
     }
   }
 
-  // optionally request stress tensor from MDI engine, convert to virial
+  // optionally request stress tensor from MDI engine, convert to 6-value virial
+  // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not
   // qm_virial = fix output for global QM virial
 
   if (virialflag) {
@@ -385,9 +398,9 @@ void FixMDIQM::post_force(int vflag)
     qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure;
     qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure;
     qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure;
-    qm_virial_symmetric[3] = 0.5*(qm_virial[1]+qm_virial[3]) * mdi2lmp_pressure;
-    qm_virial_symmetric[4] = 0.5*(qm_virial[2]+qm_virial[6]) * mdi2lmp_pressure;
-    qm_virial_symmetric[5] = 0.5*(qm_virial[5]+qm_virial[7]) * mdi2lmp_pressure;
+    qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure;
+    qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure;
+    qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure;
   }
 
   // optionally set fix->virial
@@ -402,8 +415,7 @@ void FixMDIQM::post_force(int vflag)
       volume = domain->xprd * domain->yprd;
     else if (domain->dimension == 3)
       volume = domain->xprd * domain->yprd * domain->zprd;
-    for (int i = 0; i < 6; i++)
-      virial[i] = qm_virial_symmetric[i]*volume/nprocs;
+    for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs;
   }
 }
 
@@ -447,10 +459,9 @@ void FixMDIQM::reallocate()
 
   if (atom->natoms > maxbuf) {
     bigint nsize = atom->natoms * 3;
-    if (nsize > MAXSMALLINT)
-      error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+    if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm");
 
-    maxbuf = static_cast<int> (atom->natoms);
+    maxbuf = static_cast<int>(atom->natoms);
     memory->destroy(ibuf1);
     memory->destroy(buf3);
     memory->destroy(buf3all);
@@ -467,7 +478,7 @@ void FixMDIQM::reallocate()
 
 void FixMDIQM::send_types()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -496,7 +507,7 @@ void FixMDIQM::send_types()
 
 void FixMDIQM::send_elements()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -530,7 +541,9 @@ void FixMDIQM::send_box()
   int celldispl_exists;
   int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists);
   if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check");
-  if ( celldispl_exists ) {
+  MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world);
+
+  if (celldispl_exists) {
     ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
     if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
     cell[0] = domain->boxlo[0] * lmp2mdi_length;
@@ -608,18 +621,17 @@ void FixMDIQM::unit_conversions()
     mdi2lmp_force = angstrom_to_bohr / ev_to_hartree;
   }
 
-  // pressure or stress units = force/area = energy/volume
+  // stress units = force/area = energy/volume
 
   mdi2lmp_pressure = 1.0;
   lmp2mdi_pressure = 1.0;
 
   if (lmpunits == REAL) {
     lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) /
-        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   } else if (lmpunits == METAL) {
-    lmp2mdi_pressure =
-        ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+    lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   }
 }
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 11180925b1..e06de83d4a 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -40,7 +40,7 @@ class FixMDIQM : public Fix {
 
  private:
   int nprocs;
-  int every,virialflag,addflag,connectflag;
+  int every, virialflag, addflag, connectflag;
   int plugin;
   int maxlocal;
   int sumflag;
@@ -48,7 +48,7 @@ class FixMDIQM : public Fix {
 
   double qm_energy;
   int lmpunits;
-  double qm_virial[9],qm_virial_symmetric[6];
+  double qm_virial[9], qm_virial_symmetric[6];
   double **fqm;
 
   MDI_Comm mdicomm;
diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp
index ad2e995b4c..10f2531b24 100644
--- a/src/MDI/library_mdi.cpp
+++ b/src/MDI/library_mdi.cpp
@@ -23,12 +23,8 @@
 #define LAMMPS_LIB_MPI 1
 #include "library.h"
 
-#include "mdi_engine.h"
-
 #include <cstring>
 
-using namespace LAMMPS_NS;
-
 /* ---------------------------------------------------------------------- */
 
 /** Initialize an instance of LAMMPS as an MDI plugin
@@ -52,15 +48,16 @@ command-line argument, which must be provided by the MDI driver.
  * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
  * \return 0 on no error. */
 
-int MDI_Plugin_init_lammps()
+int MDI_Plugin_init_lammps(void *plugin_state)
 {
   // initialize MDI
 
   int mdi_argc;
   char **mdi_argv;
+
+  if (MDI_Set_plugin_state(plugin_state)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // get the MPI intra-communicator for this code
 
@@ -90,14 +87,23 @@ int MDI_Plugin_init_lammps()
   if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // create and run a LAMMPS instance
-  // lammps_open() expects a first arg (not used) which is executable name
-  // same as if called from main.cpp
+  // need to add an initial pseudo arg to mdi_argc & mdi_argv
+  // b/c lammps_open() expects first arg to be an executable name
+  // same as if it were called from main.cpp
+
+  int mdi_argc_extra = mdi_argc + 1;
+  char **mdi_argv_extra = new char *[mdi_argc_extra];
+
+  mdi_argv_extra[0] = (char *) "MDI_plugin_engine";
+  for (int i = 0; i < mdi_argc; i++) mdi_argv_extra[i + 1] = mdi_argv[i];
 
   void *lmp = nullptr;
   if (lammps_config_has_mpi_support() > 0)
-    lmp = lammps_open(mdi_argc + 1, &mdi_argv[-1], mpi_world_comm, nullptr);
+    lmp = lammps_open(mdi_argc_extra, mdi_argv_extra, mpi_world_comm, nullptr);
   else
-    lmp = lammps_open_no_mpi(mdi_argc + 1, &mdi_argv[-1], nullptr);
+    lmp = lammps_open_no_mpi(mdi_argc_extra, mdi_argv_extra, nullptr);
+
+  delete[] mdi_argv_extra;
 
   // process the specified input script
   // must contain "mdi engine" command
@@ -110,25 +116,3 @@ int MDI_Plugin_init_lammps()
 
   return 0;
 }
-
-/* ---------------------------------------------------------------------- */
-
-/** Execute an MDI command
- *
-\verbatim embed:rst
-
-This function is called by the MolSSI Driver Interface Library (MDI)
-when LAMMPS is run as a plugin, and should not otherwise be used.
-The function executes a single command from an external MDI driver.
-
-\endverbatim
- * \param  command   string buffer corresponding to the command to be executed
- * \param  comm      MDI communicator that can be used to communicated with the driver.
- * \param  class_obj pointer to an instance of an mdi/engine fix cast to ``void *``.
- * \return 0 on no error, 1 on error. */
-
-int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj)
-{
-  auto mdi_engine = (MDIEngine *) class_obj;
-  return mdi_engine->execute_command(command, comm);
-}
diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h
index 1928244dd8..575d181f2f 100644
--- a/src/MDI/library_mdi.h
+++ b/src/MDI/library_mdi.h
@@ -14,13 +14,12 @@
 #ifndef LAMMPS_LIBRARY_MDI_H
 #define LAMMPS_LIBRARY_MDI_H
 
-/* C style library calls to LAMMPS when a LAMMPS shared library is
- *  used as a plugin through MolSSI Driver Interface (MDI). */
+/* C style library call to LAMMPS when a LAMMPS shared library is
+ *  used as a plugin through MolSSI Driver Interface (MDI) */
 
 #include <mdi.h>
 
 extern "C" {
-int MDI_Plugin_init_lammps();
-int lammps_execute_mdi_command(const char *, MDI_Comm, void *);
+int MDI_Plugin_init_lammps(void *plugin_state);
 }
 #endif
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 42d8b2691a..52f02a8e8f 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -44,7 +44,7 @@ void MDICommand::command(int narg, char **arg)
   } else if (strcmp(arg[0], "connect") == 0) {
 
     if (lmp->mdicomm != nullptr)
-      error->all(FLERR,"MDI cannot connect to already connected engine");
+      error->all(FLERR, "MDI cannot connect to already connected engine");
 
     MDI_Comm mdicomm;
     MDI_Get_communicator(&mdicomm, 0);
@@ -53,23 +53,23 @@ void MDICommand::command(int narg, char **arg)
       MDI_Accept_communicator(&mdicomm);
       if (mdicomm == MDI_COMM_NULL)
         error->all(FLERR, "MDI unable to connect to stand-alone engine");
-    } else error->all(FLERR, "Cannot use mdi connect with plugin engine");
+    } else
+      error->all(FLERR, "Cannot use mdi connect with plugin engine");
 
     int nbytes = sizeof(MDI_Comm);
-    char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm");
-    memcpy(ptrcomm,&mdicomm,nbytes);
+    char *ptrcomm = (char *) memory->smalloc(nbytes, "mdi:mdicomm");
+    memcpy(ptrcomm, &mdicomm, nbytes);
 
     lmp->mdicomm = (void *) ptrcomm;
 
   } else if (strcmp(arg[0], "exit") == 0) {
 
-    if (lmp->mdicomm == nullptr)
-      error->all(FLERR,"MDI cannot send exit to unconnected engine");
+    if (lmp->mdicomm == nullptr) error->all(FLERR, "MDI cannot send exit to unconnected engine");
 
     MDI_Comm mdicomm;
     int nbytes = sizeof(MDI_Comm);
     char *ptrcomm = (char *) lmp->mdicomm;
-    memcpy(&mdicomm,ptrcomm,nbytes);
+    memcpy(&mdicomm, ptrcomm, nbytes);
 
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
@@ -77,5 +77,6 @@ void MDICommand::command(int narg, char **arg)
     memory->sfree(ptrcomm);
     lmp->mdicomm = nullptr;
 
-  } else error->all(FLERR, "Illegal mdi command");
+  } else
+    error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 91774659ff..69f7442a65 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -54,7 +54,7 @@ enum { DEFAULT, MD, OPT };       // top-level MDI engine modes
 
 enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
 
-#define MAXELEMENT 103           // used elsewhere in MDI package
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ----------------------------------------------------------------------
    trigger LAMMPS to start acting as an MDI engine
@@ -65,7 +65,7 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
    when EXIT command is received, mdi engine command exits
 ---------------------------------------------------------------------- */
 
-MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
+MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
@@ -80,18 +80,19 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   int iarg = 0;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"elements") == 0) {
+    if (strcmp(arg[iarg], "elements") == 0) {
       int ntypes = atom->ntypes;
-      delete [] elements;
-      elements = new int[ntypes+1];
-      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command");
+      delete[] elements;
+      elements = new int[ntypes + 1];
+      if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal mdi engine command");
       for (int i = 1; i <= ntypes; i++) {
-        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp);
         if (elements[i] < 0 || elements[i] > MAXELEMENT)
-          error->all(FLERR,"Illegal mdi engine command");
+          error->all(FLERR, "Illegal mdi engine command");
       }
-      iarg += ntypes+1;
-    } else error->all(FLERR,"Illegal mdi engine command");
+      iarg += ntypes + 1;
+    } else
+      error->all(FLERR, "Illegal mdi engine command");
   }
 
   // error check an MDI element does not map to multiple atom types
@@ -99,10 +100,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   if (elements) {
     int ntypes = atom->ntypes;
     for (int i = 1; i < ntypes; i++)
-      for (int j = i+1; j <= ntypes; j++) {
+      for (int j = i + 1; j <= ntypes; j++) {
         if (elements[i] == 0 || elements[j] == 0) continue;
         if (elements[i] == elements[j])
-          error->all(FLERR,"MDI engine element cannot map to multiple types");
+          error->all(FLERR, "MDI engine element cannot map to multiple types");
       }
   }
 
@@ -167,7 +168,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   ibuf1 = ibuf1all = nullptr;
 
   maxatom = 0;
-  sys_natoms = static_cast<int> (atom->natoms);
+  sys_natoms = static_cast<int>(atom->natoms);
   reallocate();
 
   nsteps = 0;
@@ -184,10 +185,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   mdi_commands();
 
-  // register the execute_command function with MDI
-  // only used when engine runs in plugin mode
+  // register a callback function with MDI used when engine runs in plugin mode
+  // execute_command_plugin_wrapper() must be a static method
 
-  MDI_Set_execute_command_func(lammps_execute_mdi_command, this);
+  MDI_Set_execute_command_func(execute_command_plugin_wrapper, this);
 
   // one-time operation to establish a connection with the driver
 
@@ -291,11 +292,22 @@ void MDIEngine::engine_node(const char *node)
   node_match = true;
 }
 
+/* ----------------------------------------------------------------------
+   wrapper function on execute_command()
+   invoked as callback by MDI when engine operates in plugin mode
+   this is a static method in mdi_engine.h
+---------------------------------------------------------------------- */
+
+int MDIEngine::execute_command_plugin_wrapper(const char *command, MDI_Comm comm, void *class_obj)
+{
+  auto mdi_engine = (MDIEngine *) class_obj;
+  return mdi_engine->execute_command(command, comm);
+}
+
 /* ----------------------------------------------------------------------
    process a single driver command
-   called by engine_node() in loop
-   also called by MDI itself via lib::lammps_execute_mdi_command()
-     when LAMMPS is running as a plugin
+   called by engine_node() in loop when engine runs as stand-alone code
+   called by execute_command_plugin_wrapper() when engine runs as plugin lib
 ---------------------------------------------------------------------- */
 
 int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
@@ -334,8 +346,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     receive_coords();
 
   } else if (strcmp(command, ">ELEMENTS") == 0) {
-    if (!elements)
-      error->all(FLERR,"MDI engine command did not define element list");
+    if (!elements) error->all(FLERR, "MDI engine command did not define element list");
     receive_elements();
 
   } else if (strcmp(command, ">FORCES") == 0) {
@@ -362,7 +373,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     else
       receive_double3(VELOCITY);
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
   } else if (strcmp(command, "<@") == 0) {
     ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm);
@@ -411,9 +422,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<VELOCITIES") == 0) {
     send_double3(VELOCITY);
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
-  // MDI action commands at @DEFAULT node
+    // MDI action commands at @DEFAULT node
 
   } else if (strcmp(command, "MD") == 0) {
     md();
@@ -421,9 +432,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "OPTG") == 0) {
     optg();
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
-  // MDI node commands
+    // MDI node commands
 
   } else if (strcmp(command, "@INIT_MD") == 0) {
     if (mode != DEFAULT) error->all(FLERR, "MDI: MDI engine is already performing a simulation");
@@ -458,14 +469,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     strncpy(node_driver, command, MDI_COMMAND_LENGTH);
     node_match = false;
 
-  // exit command
+    // exit command
 
   } else if (strcmp(command, "EXIT") == 0) {
     exit_command = true;
 
-  // -------------------------------------------------------
-  // custom LAMMPS commands
-  // -------------------------------------------------------
+    // -------------------------------------------------------
+    // custom LAMMPS commands
+    // -------------------------------------------------------
 
   } else if (strcmp(command, "NBYTES") == 0) {
     nbytes_command();
@@ -478,9 +489,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<KE") == 0) {
     send_ke();
 
-  // -------------------------------------------------------
-  // unknown command
-  // -------------------------------------------------------
+    // -------------------------------------------------------
+    // unknown command
+    // -------------------------------------------------------
 
   } else {
     error->all(FLERR, "MDI: Unknown command {} received from driver", command);
@@ -998,9 +1009,9 @@ void MDIEngine::create_system()
   // create list of 1 to sys_natoms IDs
   // optionally set charges if specified by ">CHARGES"
 
-  tagint* sys_ids;
+  tagint *sys_ids;
   memory->create(sys_ids, sys_natoms, "mdi:sys_ids");
-  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1;
+  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i + 1;
 
   if (flag_velocities)
     lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
@@ -1148,9 +1159,16 @@ void MDIEngine::receive_cell()
   for (int icell = 0; icell < 9; icell++) sys_cell[icell] *= mdi2lmp_length;
 
   // error check that edge vectors match LAMMPS triclinic requirement
+  // 3,7,6 = xy, yz, xz tilt factors
 
   if (sys_cell[1] != 0.0 || sys_cell[2] != 0.0 || sys_cell[5] != 0.0)
-    error->all(FLERR, "MDI: Received cell edges are not LAMMPS compatible");
+    error->all(FLERR, "MDI: Received cell edges are not an upper triangular matrix");
+
+  if (sys_cell[3] != 0.0 || sys_cell[7] != 0.0 || sys_cell[6] != 0.0)
+    if (!domain->triclinic)
+      error->all(FLERR,
+                 "MDI: Received cell edges are for a triclinic box, "
+                 "but LAMMPS is using an orthogonal box");
 }
 
 /* ----------------------------------------------------------------------
@@ -1227,8 +1245,7 @@ void MDIEngine::receive_elements()
         break;
       }
     }
-    if (itype > ntypes)
-      error->all(FLERR,"MDI element not found in element list");
+    if (itype > ntypes) error->all(FLERR, "MDI element not found in element list");
   }
 }
 
@@ -1493,6 +1510,9 @@ void MDIEngine::send_pe()
 /* ----------------------------------------------------------------------
    <STRESS command
    send 9-component stress tensor (no kinetic energy term)
+   should be intensive quantity (divided by volume in pressure compute)
+   MDI stress tensor units are energy/volume,
+     so conversion factor includes nktv2p to convert pressure back to virial
 ---------------------------------------------------------------------- */
 
 void MDIEngine::send_stress()
@@ -1837,6 +1857,8 @@ void MDIEngine::unit_conversions()
   }
 
   // pressure or stress units = force/area = energy/volume
+  // MDI energy/volume = Hartree/Bohr^3,
+  //   so need to remove LAMMPS nktv2p from pressure
 
   mdi2lmp_pressure = 1.0;
   lmp2mdi_pressure = 1.0;
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index 242755e3b7..56db28c73d 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -22,8 +22,6 @@ namespace LAMMPS_NS {
 class MDIEngine : protected Pointers {
  public:
   MDIEngine(class LAMMPS *, int, char **);
-
-  int execute_command(const char *command, MDI_Comm mdicomm);
   void engine_node(const char *node);
 
  private:
@@ -87,9 +85,13 @@ class MDIEngine : protected Pointers {
   class Irregular *irregular;    // irregular comm if new COORDS
                                  // are highly displaced
 
+  // static method for MDI to callback to, when LAMMPS used as plugin engine
+
+  static int execute_command_plugin_wrapper(const char *, MDI_Comm, void *);
+
   // class methods
 
-  void mdi_engine(int, char **);
+  int execute_command(const char *, MDI_Comm);
   void mdi_commands();
 
   void mdi_md();
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index 5a2f932dc8..8d2384dcb7 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -72,18 +72,23 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // error checks
 
-  if (!mdi_arg || !infile_arg || !lammps_command)
-    error->all(FLERR, "MDI plugin must specify mdi, infile, command keywords");
+  if (!mdi_arg || !lammps_command)
+    error->all(FLERR, "MDI plugin must specify mdi and command keywords");
 
   // build full plugin_args string for args to plugin library
 
-  int n = strlen(mdi_arg) + strlen(infile_arg) + strlen(extra_arg) + 16;
+  int n = strlen(mdi_arg) + 16;
+  if (infile_arg) n += strlen(infile_arg);
+  if (extra_arg) n += strlen(extra_arg);
   auto plugin_args = new char[n];
   plugin_args[0] = 0;
   strcat(plugin_args, "-mdi \"");
   strcat(plugin_args, mdi_arg);
-  strcat(plugin_args, "\" -in ");
-  strcat(plugin_args, infile_arg);
+  strcat(plugin_args, "\"");
+  if (infile_arg) {
+    strcat(plugin_args, " -in ");
+    strcat(plugin_args, infile_arg);
+  }
   if (extra_arg) {
     strcat(plugin_args, " ");
     strcat(plugin_args, extra_arg);
@@ -91,7 +96,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // launch the MDI plugin library
   // path for lib was specified in -mdi command-line arg when LAMMPS started
-  // this calls back to plugin_wrapper, which must issue MDI EXIT at end
+  // this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns
+  // plugin_wrapper() must be a static method
 
   MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this);
 
@@ -99,8 +105,9 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 }
 
 /* ----------------------------------------------------------------------
-   callback function from MDI_Launch_plugin()
-   this function wraps entire interaction of LAMMPS driver with the plugin
+   wrapper on entire interaction of LAMMPS as a driver with the plugin engine
+   invoked as a callback by MDI once plugin library engine is launched
+   this is a static method in mdi_plugin.h
 ---------------------------------------------------------------------- */
 
 int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr)
diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h
index d5fc81f050..c28f1997f7 100644
--- a/src/MDI/mdi_plugin.h
+++ b/src/MDI/mdi_plugin.h
@@ -26,6 +26,9 @@ class MDIPlugin : protected Pointers {
  private:
   char *lammps_command;
 
+  // static method for MDI to callback to
+  // when LAMMPS is a driver which launches a plugin engine
+
   static int plugin_wrapper(void *, MDI_Comm, void *);
 };
 
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index a2bc25f4af..b979ade28f 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulCutDielectricOMP::PairLJCutCoulCutDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulCutDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -130,10 +132,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i].x;
     ytmp = x[i].y;
     ztmp = x[i].z;
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
@@ -141,6 +143,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
     extmp = eytmp = eztmp = 0.0;
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -151,7 +154,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -167,9 +170,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        const double rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -182,7 +186,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -193,29 +196,18 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
           } else
             evdwl = 0.0;
         }
-
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index 032a2b4c3c..ddcf364c60 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulDebyeDielectricOMP::PairLJCutCoulDebyeDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulDebyeDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -185,7 +187,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -196,19 +197,11 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
@@ -216,9 +209,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index b85bdb0c3e..b8a2695eae 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -24,6 +24,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -39,6 +40,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -229,10 +231,10 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         if (EFLAG) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index cc7efdf603..ed19f5a7a2 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -597,9 +597,8 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw
                                const double ecoul, const double fpair, const double delx,
                                const double dely, const double delz, ThrData * const thr)
 {
-
   if (pair->eflag_either)
-    e_tally_thr(pair, i, i+1, i, 0, evdwl, ecoul, thr);
+    e_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr);
 
   if (pair->vflag_either) {
     double v[6];
@@ -610,7 +609,7 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw
     v[4] = delx*delz*fpair;
     v[5] = dely*delz*fpair;
 
-    v_tally_thr(pair, i, i+1, i, 0, v, thr);
+    v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr);
   }
 
   if (pair->num_tally_compute > 0) {
diff --git a/src/atom.cpp b/src/atom.cpp
index 500dc4ff1d..73db8117bf 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -24,6 +24,7 @@
 #include "force.h"
 #include "group.h"
 #include "input.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -48,14 +49,15 @@ using namespace MathConst;
 
 #define DELTA 1
 #define EPSILON 1.0e-6
+#define MAXLINE 256
 
 /* ----------------------------------------------------------------------
    one instance per AtomVec style in style_atom.h
 ------------------------------------------------------------------------- */
 
-template <typename T> static AtomVec *avec_creator(LAMMPS *lmp)
+template <typename T> static AtomVec *avec_creator(LAMMPS *_lmp)
 {
-  return new T(lmp);
+  return new T(_lmp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -85,9 +87,9 @@ are updated by the AtomVec class as needed.
  * instances of classes derived from the AtomVec base
  * class, which correspond to the selected atom style.
  *
- * \param  lmp  pointer to the base LAMMPS class */
+ * \param  _lmp  pointer to the base LAMMPS class */
 
-Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
+Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
 {
   natoms = 0;
   nlocal = nghost = nmax = 0;
@@ -222,6 +224,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   nmolecule = 0;
   molecules = nullptr;
 
+  // type labels
+
+  lmap = nullptr;
+
   // custom atom arrays
 
   nivector = ndvector = niarray = ndarray = 0;
@@ -339,6 +345,10 @@ Atom::~Atom()
   for (int i = 0; i < nmolecule; i++) delete molecules[i];
   memory->sfree(molecules);
 
+  // delete label map
+
+  delete lmap;
+
   // delete per-type arrays
 
   delete[] mass;
@@ -616,6 +626,7 @@ void Atom::set_atomflag_defaults()
   // 3rd customization section: customize by adding new flag
   // identical list as 2nd customization in atom.h
 
+  labelmapflag = 0;
   sphere_flag = ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
   quat_flag = 0;
   peri_flag = electron_flag = 0;
@@ -1032,24 +1043,34 @@ void Atom::deallocate_topology()
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int shiftflag, double *shift)
+                      int type_offset, int shiftflag, double *shift,
+                      int labelflag, int *ilabel)
 {
   int xptr,iptr;
   imageint imagedata;
   double xdata[3],lamda[3];
   double *coord;
   char *next;
+  std::string typestr;
+  auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
   next = strchr(buf,'\n');
-  if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+  if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
-  int nwords = utils::trim_and_count_words(buf);
-  *next = '\n';
+  auto values = Tokenizer(buf).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
 
   if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
-    error->all(FLERR,"Incorrect atom format in data file: {}", utils::trim(buf));
+    error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
+  *next = '\n';
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // insures all data atoms will be owned even with round-off
@@ -1120,13 +1141,15 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
-    if (values.size() == 0) {
+    auto values = Tokenizer(buf).as_vector();
+    int nvalues = values.size();
+    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*")))  {
       // skip over empty or comment lines
-    } else if ((int)values.size() != nwords) {
-      error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
+    } else if ((nvalues < nwords) ||
+               ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
+      error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1161,14 +1184,36 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-        avec->data_atom(xdata,imagedata,values);
+        avec->data_atom(xdata,imagedata,values,typestr);
+        typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
         if (mol_offset) molecule[nlocal-1] += mol_offset;
-        if (type_offset) {
-          type[nlocal-1] += type_offset;
-          if (type[nlocal-1] > ntypes)
-            error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+        switch (utils::is_type(typestr)) {
+          case 0: {    // numeric
+            int itype = utils::inumeric(FLERR, typestr, true, lmp) + type_offset;
+            if ((itype < 1) || (itype > ntypes))
+              error->one(FLERR, "Invalid atom type {} in {}: {}", itype, location,
+                         utils::trim(buf));
+            type[nlocal - 1] = itype;
+            if (labelflag) type[nlocal - 1] = ilabel[itype - 1];
+            break;
+          }
+          case 1: {    // type label
+            if (!atom->labelmapflag)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            type[nlocal - 1] = lmap->find(typestr, Atom::ATOM);
+            if (type[nlocal - 1] == -1)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
+          }
+          default:    // invalid
+            error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
         }
+
+        if (type[nlocal-1] <= 0 || type[nlocal-1] > ntypes)
+          error->one(FLERR,"Invalid atom type {} in {}", location, typestr);
       }
     }
     buf = next + 1;
@@ -1217,41 +1262,64 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
 ------------------------------------------------------------------------- */
 
 void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
-                      int type_offset)
+                      int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Bonds section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Bonds section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty of comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Bonds line is: number(ignored), bond type, atomID 1, atomID 2
+    if (nwords > 0) {
+      if (nwords != 4) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nbondtypes))
+            error->all(FLERR, "Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::BOND);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
-        error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
-      if (itype <= 0 || itype > nbondtypes)
-        error->one(FLERR,"Invalid bond type in {}: {}", location, utils::trim(buf));
+        error->all(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
+      if ((itype <= 0) || (itype > nbondtypes))
+        error->all(FLERR,"Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom1)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1285,37 +1353,60 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
-                       int type_offset)
+                       int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Angles section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Angles section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Angles line is: number(ignored), angle type, atomID 1, atomID 2, atomID 3
+    if (nwords > 0) {
+      if (nwords != 5) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nangletypes))
+            error->all(FLERR, "Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::ANGLE);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1323,7 +1414,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
           (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
         error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nangletypes)
-        error->one(FLERR,"Invalid angle type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR,"Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1369,39 +1460,63 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Dihedrals section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Dihedrals section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Dihedrals line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > ndihedraltypes))
+            error->all(FLERR, "Invalid dihedral type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::DIHEDRAL);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1411,7 +1526,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > ndihedraltypes)
-        error->one(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid dihedral type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1471,39 +1586,63 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Impropers section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Impropers section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Impropers line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nimpropertypes))
+            error->all(FLERR, "Invalid improper type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::IMPROPER);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1513,7 +1652,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nimpropertypes)
-        error->one(FLERR, "Invalid improper type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid improper type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1717,30 +1856,63 @@ void Atom::allocate_type_arrays()
    called from reading of data file
    type_offset may be used when reading multiple data files
 ------------------------------------------------------------------------- */
+// clang-format on
 
-void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
+void Atom::set_mass(const char *file, int line, const char *str, int type_offset, int labelflag,
+                    int *ilabel)
 {
-  if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
+  if (mass == nullptr) error->all(file, line, "Cannot set mass for atom style {}", atom_style);
 
   int itype;
   double mass_one;
-  ValueTokenizer values(utils::trim_comment(str));
-  if (values.has_next()) {
-    try {
-      itype = values.next_int() + type_offset;
-      mass_one = values.next_double();
-      if (values.has_next()) throw TokenizerException("Too many tokens", "");
+  auto location = "Masses section of data file";
+  auto values = Tokenizer(str).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
+  if (nwords != 2) error->all(file, line, "Invalid format in {}: {}", location, str);
+  auto typestr = utils::utf8_subst(values[0]);
 
-      if (itype < 1 || itype > ntypes) throw TokenizerException("Invalid atom type", "");
-      if (mass_one <= 0.0) throw TokenizerException("Invalid mass value", "");
-    } catch (TokenizerException &e) {
-      error->all(file,line,"{} in Masses section of data file: {}", e.what(), utils::trim(str));
+  switch (utils::is_type(typestr)) {
+
+    case 0: {    // numeric
+      itype = utils::inumeric(file, line, typestr, false, lmp);
+      if ((itype < 1) || (itype > ntypes))
+        error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+      if (labelflag) itype = ilabel[itype - 1];
+      break;
     }
 
-    mass[itype] = mass_one;
-    mass_setflag[itype] = 1;
+    case 1: {    // type label
+      if (!atom->labelmapflag)
+        error->all(file, line, "Invalid atom type in {}: {}", location, utils::trim(str));
+      itype = lmap->find(typestr, Atom::ATOM);
+      if (itype == -1)
+        error->all(file, line, "Unknown atom type {} in {}: {}", typestr, location,
+                   utils::trim(str));
+      break;
+    }
+
+    default:    // invalid
+      error->one(file, line, "Invalid {}: {}", location, utils::trim(str));
+      break;
   }
+  itype += type_offset;
+  mass_one = utils::numeric(file, line, values[1], false, lmp);
+
+  if (itype < 1 || itype > ntypes)
+    error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+
+  if (mass_one <= 0.0)
+    error->all(file, line, "Invalid mass value {} in {}: {}", mass_one, location, utils::trim(str));
+  mass[itype] = mass_one;
+  mass_setflag[itype] = 1;
 }
+// clang-format off
 
 /* ----------------------------------------------------------------------
    set a mass and flag it as set
@@ -1765,15 +1937,20 @@ void Atom::set_mass(const char *file, int line, int itype, double value)
 
 void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
 {
-  if (mass == nullptr) error->all(file,line, "Cannot set atom mass for atom style {}", atom_style);
+  if (mass == nullptr)
+    error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
 
-  int lo,hi;
-  utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
+  char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
+  if (typestr) arg[0] = typestr;
+
+  int lo, hi;
+  utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error);
   if ((lo < 1) || (hi > ntypes))
-    error->all(file,line,"Invalid type {} for atom mass {}", arg[1]);
+    error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
 
-  const double value = utils::numeric(FLERR,arg[1],false,lmp);
-  if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
+  const double value = utils::numeric(FLERR, arg[1], false, lmp);
+  if (value <= 0.0)
+    error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
 
   for (int itype = lo; itype <= hi; itype++) {
     mass[itype] = value;
@@ -2011,6 +2188,16 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   }
 }
 
+/* ----------------------------------------------------------------------
+   allocate space for type label map
+------------------------------------------------------------------------- */
+
+void Atom::add_label_map()
+{
+  labelmapflag = 1;
+  lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
+}
+
 /* ----------------------------------------------------------------------
    reorder owned atoms so those in firstgroup appear first
    called by comm->exchange() if atom_modify first group is set
diff --git a/src/atom.h b/src/atom.h
index 837711d439..fe2a740fcf 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -32,6 +32,8 @@ class Atom : protected Pointers {
   enum { DOUBLE, INT, BIGINT };
   enum { GROW = 0, RESTART = 1, BORDER = 2 };
   enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 };
+  enum { NUMERIC = 0, LABELS = 1};
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 
   // atom counts
@@ -181,6 +183,7 @@ class Atom : protected Pointers {
   // most are existence flags for per-atom vectors and arrays
   // 1 if variable is used, 0 if not
 
+  int labelmapflag, types_style;
   int sphere_flag, ellipsoid_flag, line_flag, tri_flag, body_flag;
   int peri_flag, electron_flag;
   int wavepacket_flag, sph_flag;
@@ -251,6 +254,10 @@ class Atom : protected Pointers {
   int nmolecule;
   class Molecule **molecules;
 
+  // type label maps
+
+  class LabelMap *lmap;
+
   // extra peratom info in restart file destined for fix & diag
 
   double **extra;
@@ -324,18 +331,19 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int, double *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *,
+                  int, int *);
   void data_vels(int, char *, tagint);
-  void data_bonds(int, char *, int *, tagint, int);
-  void data_angles(int, char *, int *, tagint, int);
-  void data_dihedrals(int, char *, int *, tagint, int);
-  void data_impropers(int, char *, int *, tagint, int);
+  void data_bonds(int, char *, int *, tagint, int, int, int *);
+  void data_angles(int, char *, int *, tagint, int, int, int *);
+  void data_dihedrals(int, char *, int *, tagint, int, int, int *);
+  void data_impropers(int, char *, int *, tagint, int, int, int *);
   void data_bonus(int, char *, AtomVec *, tagint);
   void data_bodies(int, char *, AtomVec *, tagint);
   void data_fix_compute_variable(int, int);
 
   virtual void allocate_type_arrays();
-  void set_mass(const char *, int, const char *, int);
+  void set_mass(const char *, int, const char *, int, int, int *);
   void set_mass(const char *, int, int, double);
   void set_mass(const char *, int, int, char **);
   void set_mass(double *);
@@ -349,6 +357,8 @@ class Atom : protected Pointers {
   std::vector<Molecule *>get_molecule_by_id(const std::string &);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
+  void add_label_map();
+
   void first_reorder();
   virtual void sort();
 
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index dbacf2237a..a01fad673d 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -19,6 +19,7 @@
 #include "error.h"
 #include "fix.h"
 #include "force.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -1649,12 +1650,24 @@ void AtomVec::create_atom(int itype, double *coord)
   atom->nlocal++;
 }
 
+/* ----------------------------------------------------------------------
+   version of data_atom without extract option
+   temporary fix for Kokkos compilation
+------------------------------------------------------------------------- */
+
+void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
+{
+  std::string strtmp;
+  data_atom(coord, imagetmp, values, strtmp);
+}
+
 /* ----------------------------------------------------------------------
    unpack one line from Atoms section of data file
    initialize other peratom quantities
 ------------------------------------------------------------------------- */
 
-void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
+void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values,
+                        std::string &extract)
 {
   int m, n, datatype, cols;
   void *pdata;
@@ -1692,6 +1705,10 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
     } else if (datatype == Atom::INT) {
       if (cols == 0) {
         int *vec = *((int **) pdata);
+        if (vec == atom->type) {      // custom treatment of atom types
+          extract = values[ivalue++];
+          continue;
+        }
         vec[nlocal] = utils::inumeric(FLERR, values[ivalue++], true, lmp);
       } else {
         int **array = *((int ***) pdata);
@@ -1712,9 +1729,9 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
 
   // error checks applicable to all styles
 
-  if (tag[nlocal] <= 0) error->one(FLERR, "Invalid atom ID in Atoms section of data file");
-  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
-    error->one(FLERR, "Invalid atom type in Atoms section of data file");
+  if (tag[nlocal] <= 0)
+    error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file",
+               tag[nlocal], nlocal+1);
 
   // if needed, modify unpacked values or initialize other peratom values
 
@@ -1806,7 +1823,10 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          if (atom->types_style == Atom::LABELS &&
+              atom->peratom[mdata_atom.index[nn]].name == "type") {
+            fmt::print(fp," {}",atom->lmap->typelabel[ubuf(buf[i][j++]).i-1]);
+          } else fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
           for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
@@ -2013,8 +2033,12 @@ int AtomVec::pack_bond(tagint **buf)
 
 void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS)
+      typestr = atom->lmap->btypelabel[buf[i][0]-1];
+    fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
     index++;
   }
 }
@@ -2075,8 +2099,13 @@ int AtomVec::pack_angle(tagint **buf)
 
 void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS)
+      typestr = atom->lmap->atypelabel[buf[i][0]-1];
+    fmt::print(fp, "{} {} {} {} {}\n", index,
+               typestr, buf[i][1], buf[i][2], buf[i][3]);
     index++;
   }
 }
@@ -2135,9 +2164,13 @@ int AtomVec::pack_dihedral(tagint **buf)
 
 void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
-               buf[i][4]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS)
+      typestr = atom->lmap->dtypelabel[buf[i][0]-1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr,
+               buf[i][1], buf[i][2], buf[i][3], buf[i][4]);
     index++;
   }
 }
@@ -2196,9 +2229,13 @@ int AtomVec::pack_improper(tagint **buf)
 
 void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
-               buf[i][4]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS)
+      typestr = atom->lmap->itypelabel[buf[i][0]-1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr,
+               buf[i][1], buf[i][2], buf[i][3], buf[i][4]);
     index++;
   }
 }
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b8f6202e78..c33a9e2dda 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -124,6 +124,7 @@ class AtomVec : protected Pointers {
   virtual void create_atom_post(int) {}
 
   virtual void data_atom(double *, imageint, const std::vector<std::string> &);
+  virtual void data_atom(double *, imageint, const std::vector<std::string> &, std::string &);
   virtual void data_atom_post(int) {}
   virtual void data_atom_bonus(int, const std::vector<std::string> &) {}
   virtual void data_body(int, int, int, int *, double *) {}
diff --git a/src/create_box.cpp b/src/create_box.cpp
index b05bfe0825..163ac89394 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -108,46 +108,50 @@ void CreateBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
diff --git a/src/input.cpp b/src/input.cpp
index ef125d3145..a641f300a3 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -33,6 +33,7 @@
 #include "improper.h"
 #include "integrate.h"
 #include "kspace.h"
+#include "label_map.h"
 #include "memory.h"
 #include "min.h"
 #include "modify.h"
@@ -789,6 +790,7 @@ int Input::execute_command()
   else if (!strcmp(command,"improper_style")) improper_style();
   else if (!strcmp(command,"kspace_modify")) kspace_modify();
   else if (!strcmp(command,"kspace_style")) kspace_style();
+  else if (!strcmp(command,"labelmap")) labelmap();
   else if (!strcmp(command,"lattice")) lattice();
   else if (!strcmp(command,"mass")) mass();
   else if (!strcmp(command,"min_modify")) min_modify();
@@ -1326,7 +1328,10 @@ void Input::angle_coeff()
     error->all(FLERR,"Angle_coeff command before angle_style is defined");
   if (atom->avec->angles_allow == 0)
     error->all(FLERR,"Angle_coeff command when no angles allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::ANGLE, lmp);
+  if (newarg) arg[0] = newarg;
   force->angle->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1367,7 +1372,10 @@ void Input::bond_coeff()
     error->all(FLERR,"Bond_coeff command before bond_style is defined");
   if (atom->avec->bonds_allow == 0)
     error->all(FLERR,"Bond_coeff command when no bonds allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::BOND, lmp);
+  if (newarg) arg[0] = newarg;
   force->bond->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1470,7 +1478,10 @@ void Input::dihedral_coeff()
     error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
   if (atom->avec->dihedrals_allow == 0)
     error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::DIHEDRAL, lmp);
+  if (newarg) arg[0] = newarg;
   force->dihedral->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1547,7 +1558,10 @@ void Input::improper_coeff()
     error->all(FLERR,"Improper_coeff command before improper_style is defined");
   if (atom->avec->impropers_allow == 0)
     error->all(FLERR,"Improper_coeff command when no impropers allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::IMPROPER, lmp);
+  if (newarg) arg[0] = newarg;
   force->improper->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1577,6 +1591,14 @@ void Input::kspace_style()
   force->create_kspace(arg[0],1);
   if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
 }
+/* ---------------------------------------------------------------------- */
+
+void Input::labelmap()
+{
+  if (domain->box_exist == 0) error->all(FLERR,"Labelmap command before simulation box is defined");
+  if (!atom->labelmapflag) atom->add_label_map();
+  atom->lmap->modify_lmap(narg,arg);
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -1676,14 +1698,12 @@ void Input::package()
 
   } else if (strcmp(arg[0],"kokkos") == 0) {
     if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
-      error->all(FLERR,
-                 "Package kokkos command without KOKKOS package enabled");
+      error->all(FLERR, "Package kokkos command without KOKKOS package enabled");
     lmp->kokkos->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"omp") == 0) {
     if (!modify->check_package("OMP"))
-      error->all(FLERR,
-                 "Package omp command without OPENMP package installed");
+      error->all(FLERR, "Package omp command without OPENMP package installed");
 
     std::string fixcmd = "package_omp all OMP";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
@@ -1691,14 +1711,13 @@ void Input::package()
 
  } else if (strcmp(arg[0],"intel") == 0) {
     if (!modify->check_package("INTEL"))
-      error->all(FLERR,
-                 "Package intel command without INTEL package installed");
+      error->all(FLERR, "Package intel command without INTEL package installed");
 
     std::string fixcmd = "package_intel all INTEL";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
     modify->add_fix(fixcmd);
 
-  } else error->all(FLERR,"Illegal package command");
+  } else error->all(FLERR,"Unknown package keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1710,9 +1729,30 @@ void Input::pair_coeff()
   if (force->pair == nullptr)
     error->all(FLERR,"Pair_coeff command before pair_style is defined");
   if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
-                                               || (strcmp(arg[1],"*") != 0))))
+                                             || (strcmp(arg[1],"*") != 0))))
     error->all(FLERR,"Incorrect args for pair coefficients");
+
+  char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
+  if (newarg0) arg[0] = newarg0;
+  char *newarg1 = utils::expand_type(FLERR, arg[1], Atom::ATOM, lmp);
+  if (newarg1) arg[1] = newarg1;
+
+  // if arg[1] < arg[0], and neither contain a wildcard, reorder
+
+  int itype,jtype;
+  if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
+    itype = utils::numeric(FLERR,arg[0],false,lmp);
+    jtype = utils::numeric(FLERR,arg[1],false,lmp);
+    if (jtype < itype) {
+      char *str = arg[0];
+      arg[0] = arg[1];
+      arg[1] = str;
+    }
+  }
+
   force->pair->coeff(narg,arg);
+  delete[] newarg0;
+  delete[] newarg1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/input.h b/src/input.h
index f54d2ea4e5..5bd531ca0a 100644
--- a/src/input.h
+++ b/src/input.h
@@ -34,12 +34,11 @@ class Input : protected Pointers {
 
   Input(class LAMMPS *, int, char **);
   ~Input() override;
-  void file();                       // process all input
-  void file(const char *);           // process an input script
-  char *one(const std::string &);    // process a single command
-  void substitute(char *&, char *&, int &, int &, int);
-  // substitute for variables in a string
-  void write_echo(const std::string &);    // send text to active echo file pointers
+  void file();                                             // process all input
+  void file(const char *);                                 // process an input script
+  char *one(const std::string &);                          // process a single command
+  void substitute(char *&, char *&, int &, int &, int);    // substitute for variables in a string
+  void write_echo(const std::string &);                    // send text to active echo file pointers
 
  protected:
   char *command;      // ptr to current command
@@ -113,6 +112,7 @@ class Input : protected Pointers {
   void improper_style();
   void kspace_modify();
   void kspace_style();
+  void labelmap();
   void lattice();
   void mass();
   void min_modify();
diff --git a/src/label_map.cpp b/src/label_map.cpp
new file mode 100644
index 0000000000..392a9b7ddd
--- /dev/null
+++ b/src/label_map.cpp
@@ -0,0 +1,489 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "label_map.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes,
+                   int _ndihedraltypes, int _nimpropertypes) :
+    Pointers(_lmp),
+    natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes),
+    ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes)
+{
+  lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper =
+      nullptr;
+  reset_type_labels();
+}
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::~LabelMap()
+{
+  delete[] lmap2lmap.atom;
+  delete[] lmap2lmap.bond;
+  delete[] lmap2lmap.angle;
+  delete[] lmap2lmap.dihedral;
+  delete[] lmap2lmap.improper;
+}
+
+/* ----------------------------------------------------------------------
+   reset/allocate character-based type arrays (labels) of length ntypes
+------------------------------------------------------------------------- */
+
+void LabelMap::reset_type_labels()
+{
+  typelabel_map.clear();
+  typelabel.resize(natomtypes);
+  delete[] lmap2lmap.atom;
+  lmap2lmap.atom = new int[natomtypes];
+  for (auto &i : typelabel) i.clear();
+  memset(lmap2lmap.atom, 0, natomtypes * sizeof(int));
+
+  btypelabel_map.clear();
+  btypelabel.resize(nbondtypes);
+  delete[] lmap2lmap.bond;
+  for (auto &i : btypelabel) i.clear();
+  lmap2lmap.bond = new int[nbondtypes];
+  memset(lmap2lmap.bond, 0, nbondtypes * sizeof(int));
+
+  atypelabel_map.clear();
+  atypelabel.resize(nangletypes);
+  delete[] lmap2lmap.angle;
+  for (auto &i : atypelabel) i.clear();
+  lmap2lmap.angle = new int[nangletypes];
+  memset(lmap2lmap.angle, 0, nangletypes * sizeof(int));
+
+  dtypelabel_map.clear();
+  dtypelabel.resize(ndihedraltypes);
+  delete[] lmap2lmap.dihedral;
+  for (auto &i : dtypelabel) i.clear();
+  lmap2lmap.dihedral = new int[ndihedraltypes];
+  memset(lmap2lmap.dihedral, 0, ndihedraltypes * sizeof(int));
+
+  itypelabel_map.clear();
+  itypelabel.resize(nimpropertypes);
+  delete[] lmap2lmap.improper;
+  for (auto &i : itypelabel) i.clear();
+  lmap2lmap.improper = new int[nimpropertypes];
+  memset(lmap2lmap.improper, 0, nimpropertypes * sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   labelmap command in input script
+------------------------------------------------------------------------- */
+
+void LabelMap::modify_lmap(int narg, char **arg)
+{
+  if ((narg < 1) || ((narg > 2) && ((narg % 2) == 0)))
+    error->all(FLERR, "Incorrect number of arguments for labelmap command");
+
+  int ntypes;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  const std::string tlabel(arg[0]);
+  if (tlabel == "atom") {
+    ntypes = natomtypes;
+    labels = &typelabel;
+    labels_map = &typelabel_map;
+  } else if (tlabel == "bond") {
+    ntypes = nbondtypes;
+    labels = &btypelabel;
+    labels_map = &btypelabel_map;
+  } else if (tlabel == "angle") {
+    ntypes = nangletypes;
+    labels = &atypelabel;
+    labels_map = &atypelabel_map;
+  } else if (tlabel == "dihedral") {
+    ntypes = ndihedraltypes;
+    labels = &dtypelabel;
+    labels_map = &dtypelabel_map;
+  } else if (tlabel == "improper") {
+    ntypes = nimpropertypes;
+    labels = &itypelabel;
+    labels_map = &itypelabel_map;
+  } else if (tlabel == "clear") {
+    if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap clear command");
+    reset_type_labels();
+    return;
+  } else if (tlabel == "write") {
+    if (narg != 2) error->all(FLERR, "Incorrect number of arguments for labelmap write command");
+    write_map(arg[1]);
+    return;
+  } else
+    error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
+
+  int iarg = 1;
+  if (narg == 1) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+  while (iarg < narg) {
+    if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+    if (ntypes < 1) error->all(FLERR, "No {} types allowed with current box settings", tlabel);
+    int itype = utils::inumeric(FLERR, arg[iarg++], false, lmp);
+    if ((itype < 1) || (itype > ntypes))
+      error->all(FLERR, "Labelmap {} type {} must be within 1-{}", tlabel, itype, ntypes);
+    std::string slabel = utils::utf8_subst(utils::trim(arg[iarg++]));
+    if (utils::is_type(slabel) != 1)
+      error->all(FLERR, "Type label string {} for {} type {} is invalid", slabel, tlabel, itype);
+    int found = search(slabel, (*labels_map));
+    if ((found != -1) && (found != itype))
+      error->all(FLERR, "The {} type label {} is already in use for type {}", tlabel, slabel,
+                 (*labels_map)[slabel]);
+    std::string &str = (*labels)[itype - 1];
+    if (!str.empty()) (*labels_map).erase(str);
+    str = slabel;
+    (*labels_map)[slabel] = itype;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy another map (lmap2) into this one
+   if label already exists, leave in place
+   else, put new label in next available slot
+------------------------------------------------------------------------- */
+
+void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (auto &it : lmap2->typelabel) find_or_create(it, typelabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      for (auto &it : lmap2->btypelabel) find_or_create(it, btypelabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (auto &it : lmap2->atypelabel) find_or_create(it, atypelabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (auto &it : lmap2->dtypelabel) find_or_create(it, dtypelabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (auto &it : lmap2->itypelabel) find_or_create(it, itypelabel, itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get mapping between this label map and another (lmap2)
+   values of lmap2lmap point to equivalent types in lmap2
+------------------------------------------------------------------------- */
+
+void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (int i = 0; i < natomtypes; ++i)
+        lmap2lmap.atom[i] = search(typelabel[i], lmap2->typelabel_map);
+      break;
+    case Atom::BOND:
+      for (int i = 0; i < nbondtypes; ++i)
+        lmap2lmap.bond[i] = search(btypelabel[i], lmap2->btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (int i = 0; i < nangletypes; ++i)
+        lmap2lmap.angle[i] = search(atypelabel[i], lmap2->atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (int i = 0; i < ndihedraltypes; ++i)
+        lmap2lmap.dihedral[i] = search(dtypelabel[i], lmap2->dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (int i = 0; i < nimpropertypes; ++i)
+        lmap2lmap.improper[i] = search(itypelabel[i], lmap2->itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find type label with name or create type if it doesn't exist
+   return numeric type
+------------------------------------------------------------------------- */
+
+int LabelMap::find_or_create(const std::string &mylabel, std::vector<std::string> &labels,
+                             std::unordered_map<std::string, int> &labels_map)
+{
+  auto search = labels_map.find(mylabel);
+  if (search != labels_map.end()) return search->second;
+
+  // if no match found, create new label at next available index
+  // label map assumed to be intialized with numeric index
+  // user labels are assumed to be alphanumeric (not a number)
+
+  auto labels_map_size = labels_map.size();
+  if (labels_map_size < labels.size()) {
+    labels[labels_map_size] = mylabel;
+    int index = static_cast<int>(labels_map_size + 1);
+    labels_map[mylabel] = index;
+    return index;
+  }
+
+  // if label cannot be found or created, need more space reserved
+
+  error->all(FLERR, "Topology type exceeds system topology type");
+
+  // never reaches here, just to prevent compiler warning
+
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   return numeric type given a type label
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::find(const std::string &mylabel, int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return search(mylabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      return search(mylabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      return search(mylabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      return search(mylabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      return search(mylabel, itypelabel_map);
+      break;
+    default:
+      return -1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get type given type labels map
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::search(const std::string &mylabel,
+                     const std::unordered_map<std::string, int> &labels_map) const
+{
+  auto search = labels_map.find(mylabel);
+  if (search == labels_map.end()) return -1;
+  return search->second;
+}
+
+/* ----------------------------------------------------------------------
+   check that all types have been assigned a unique type label
+------------------------------------------------------------------------- */
+
+bool LabelMap::is_complete(int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return static_cast<int>(typelabel_map.size()) == natomtypes;
+      break;
+    case Atom::BOND:
+      return static_cast<int>(btypelabel_map.size()) == nbondtypes;
+      break;
+    case Atom::ANGLE:
+      return static_cast<int>(atypelabel_map.size()) == nangletypes;
+      break;
+    case Atom::DIHEDRAL:
+      return static_cast<int>(dtypelabel_map.size()) == ndihedraltypes;
+      break;
+    case Atom::IMPROPER:
+      return static_cast<int>(itypelabel_map.size()) == nimpropertypes;
+      break;
+  }
+  return false;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_data(FILE *fp)
+{
+  if (is_complete(Atom::ATOM)) {
+    fmt::print(fp, "\nAtom Type Labels\n\n");
+    for (int i = 0; i < natomtypes; i++) fmt::print(fp, "{} {}\n", i + 1, typelabel[i]);
+  }
+
+  if (force->bond && is_complete(Atom::BOND)) {
+    fmt::print(fp, "\nBond Type Labels\n\n");
+    for (int i = 0; i < nbondtypes; i++) fmt::print(fp, "{} {}\n", i + 1, btypelabel[i]);
+  }
+
+  if (force->angle && is_complete(Atom::ANGLE)) {
+    fmt::print(fp, "\nAngle Type Labels\n\n");
+    for (int i = 0; i < nangletypes; i++) fmt::print(fp, "{} {}\n", i + 1, atypelabel[i]);
+  }
+
+  if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
+    fmt::print(fp, "\nDihedral Type Labels\n\n");
+    for (int i = 0; i < ndihedraltypes; i++) fmt::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
+  }
+
+  if (force->improper && is_complete(Atom::IMPROPER)) {
+    fmt::print(fp, "\nImproper Type Labels\n\n");
+    for (int i = 0; i < nimpropertypes; i++) fmt::print(fp, "{} {}\n", i + 1, itypelabel[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void LabelMap::read_restart(FILE *fp)
+{
+  char *charlabel;
+
+  for (int i = 0; i < natomtypes; i++) {
+    charlabel = read_string(fp);
+    typelabel[i] = charlabel;
+    typelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nbondtypes; i++) {
+    charlabel = read_string(fp);
+    btypelabel[i] = charlabel;
+    btypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nangletypes; i++) {
+    charlabel = read_string(fp);
+    atypelabel[i] = charlabel;
+    atypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < ndihedraltypes; i++) {
+    charlabel = read_string(fp);
+    dtypelabel[i] = charlabel;
+    dtypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nimpropertypes; i++) {
+    charlabel = read_string(fp);
+    itypelabel[i] = charlabel;
+    itypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_restart(FILE *fp)
+{
+  for (int i = 0; i < natomtypes; i++) write_string(typelabel[i], fp);
+
+  for (int i = 0; i < nbondtypes; i++) write_string(btypelabel[i], fp);
+
+  for (int i = 0; i < nangletypes; i++) write_string(atypelabel[i], fp);
+
+  for (int i = 0; i < ndihedraltypes; i++) write_string(dtypelabel[i], fp);
+
+  for (int i = 0; i < nimpropertypes; i++) write_string(itypelabel[i], fp);
+}
+
+/* ----------------------------------------------------------------------
+   read a char string (including nullptr) and bcast it
+   str is allocated here, ptr is returned, caller must deallocate
+------------------------------------------------------------------------- */
+
+char *LabelMap::read_string(FILE *fp)
+{
+  int n = read_int(fp);
+  if (n < 0) error->all(FLERR, "Illegal size string or corrupt restart");
+  char *value = new char[n];
+  if (comm->me == 0) utils::sfread(FLERR, value, sizeof(char), n, fp, nullptr, error);
+  MPI_Bcast(value, n, MPI_CHAR, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write a flag and a C-style char string (including the terminating null
+   byte) into the restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_string(const std::string &str, FILE *fp)
+{
+  const char *cstr = str.c_str();
+  int n = strlen(cstr) + 1;
+  fwrite(&n, sizeof(int), 1, fp);
+  fwrite(cstr, sizeof(char), n, fp);
+}
+
+/* ----------------------------------------------------------------------
+   read an int from restart file and bcast it
+------------------------------------------------------------------------- */
+
+int LabelMap::read_int(FILE *fp)
+{
+  int value;
+  if ((comm->me == 0) && (fread(&value, sizeof(int), 1, fp) < 1)) value = -1;
+  MPI_Bcast(&value, 1, MPI_INT, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write out all current label map values as labelmap commands
+------------------------------------------------------------------------- */
+
+void LabelMap::write_map(const std::string &filename)
+{
+  if (comm->me == 0) {
+    FILE *fp = fopen(filename.c_str(), "w");
+    if (!fp) error->one(FLERR, "Cannot open label map file {}: {}", filename, utils::getsyserror());
+    if (typelabel_map.size() > 0) {
+      fputs("labelmap atom", fp);
+      for (int i = 0; i < natomtypes; ++i)
+        if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
+      fputc('\n', fp);
+    }
+    if (btypelabel_map.size() > 0) {
+      fputs("labelmap bond", fp);
+      for (int i = 0; i < nbondtypes; ++i)
+        if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (atypelabel_map.size() > 0) {
+      fputs("labelmap angle", fp);
+      for (int i = 0; i < nangletypes; ++i)
+        if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (dtypelabel_map.size() > 0) {
+      fputs("labelmap dihedral", fp);
+      for (int i = 0; i < ndihedraltypes; ++i)
+        if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (itypelabel_map.size() > 0) {
+      fputs("labelmap improper", fp);
+      for (int i = 0; i < nimpropertypes; ++i)
+        if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
+      fputc('\n', fp);
+    }
+    fclose(fp);
+  }
+}
diff --git a/src/label_map.h b/src/label_map.h
new file mode 100644
index 0000000000..ae6a620caa
--- /dev/null
+++ b/src/label_map.h
@@ -0,0 +1,78 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_LABEL_MAP_H
+#define LMP_LABEL_MAP_H
+
+#include "pointers.h"    // IWYU pragma: export
+
+#include <unordered_map>
+
+namespace LAMMPS_NS {
+
+class LabelMap : protected Pointers {
+  friend class AtomVec;
+  friend class ReadData;
+ public:
+  LabelMap(LAMMPS *lmp, int, int, int, int, int);
+  ~LabelMap();
+
+  void modify_lmap(int, char **);              // labelmap command in the input script
+  void merge_lmap(LabelMap *, int);            // copy another lmap into this one
+  void create_lmap2lmap(LabelMap *, int);      // index mapping between two lmaps
+  int find(const std::string &, int) const;    // find numeric type of type label
+  bool is_complete(int) const;                  // check if all types are assigned
+
+  // input/output for atom class label map
+
+  void write_data(FILE *);
+  void read_restart(FILE *fp);
+  void write_restart(FILE *);
+
+ protected:
+  int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  std::vector<std::string> typelabel, btypelabel, atypelabel;
+  std::vector<std::string> dtypelabel, itypelabel;
+  std::unordered_map<std::string, int> typelabel_map;
+  std::unordered_map<std::string, int> btypelabel_map;
+  std::unordered_map<std::string, int> atypelabel_map;
+  std::unordered_map<std::string, int> dtypelabel_map;
+  std::unordered_map<std::string, int> itypelabel_map;
+
+  // per-type data struct mapping this label map to another
+
+  struct Lmap2Lmap {
+    int *atom;
+    int *bond;
+    int *angle;
+    int *dihedral;
+    int *improper;
+  };
+
+  Lmap2Lmap lmap2lmap;
+
+  void reset_type_labels();
+  int find_or_create(const std::string &, std::vector<std::string> &,
+                     std::unordered_map<std::string, int> &);    // look up type or create new type
+  int search(const std::string &,
+             const std::unordered_map<std::string, int> &) const;    // look up type index
+  char *read_string(FILE *);
+  void write_string(const std::string &, FILE *);
+  int read_int(FILE *);
+
+  void write_map(const std::string &);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 7dc9271755..61c96acd75 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -37,8 +37,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES,
-     ATIME,ATIMESTEP};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 702bee45af..3ec2a22757 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,8 +20,9 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "math_extra.h"
+#include "label_map.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "tokenizer.h"
 
@@ -35,29 +35,29 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-7
 #define BIG 1.0e20
 
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
-  Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr), radius(nullptr),
-  rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
-  num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
-  angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
-  dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr), num_improper(nullptr),
-  improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
-  improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
-  shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr), ibodyparams(nullptr),
-  dbodyparams(nullptr), fragmentmask(nullptr),
-  dx(nullptr), dxcom(nullptr), dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
+    Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr),
+    radius(nullptr), rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
+    num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
+    angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
+    dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr),
+    num_improper(nullptr), improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
+    improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
+    shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr),
+    ibodyparams(nullptr), dbodyparams(nullptr), fragmentmask(nullptr), dx(nullptr), dxcom(nullptr),
+    dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
 {
   me = comm->me;
 
-  if (index >= narg) error->all(FLERR,"Illegal molecule command");
+  if (index >= narg) error->all(FLERR, "Illegal molecule command");
 
   id = utils::strdup(arg[0]);
   if (!utils::is_id(id))
-    error->all(FLERR,"Molecule template ID must have only alphanumeric or underscore characters");
+    error->all(FLERR, "Molecule template ID must have only alphanumeric or underscore characters");
 
   // parse args until reach unknown arg (next file)
 
@@ -66,59 +66,69 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   sizescale = 1.0;
 
   int ifile = index;
-  int iarg = ifile+1;
+  int iarg = ifile + 1;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal molecule command");
+    if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal molecule command");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"toff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (toffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "toff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (toffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"boff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      boffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (boffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "boff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      boffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (boffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"aoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      aoffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (aoffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "aoff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      aoffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (aoffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"doff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      doffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (doffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "doff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      doffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (doffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"ioff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      ioffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (ioffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "ioff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      ioffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (ioffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      sizescale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (sizescale <= 0.0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (sizescale <= 0.0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else break;
+    } else
+      break;
   }
 
   index = iarg;
 
+  if (atom->labelmapflag &&
+      ((toffset > 0) || (boffset > 0) || (aoffset > 0) || (doffset > 0) || (ioffset > 0))) {
+    if (comm->me == 0)
+      error->warning(FLERR,
+                     "Using molecule command with type offsets and a labelmap. "
+                     "Offsets will be only applied to numeric types and not to type labels");
+  }
+
   // last molecule if have scanned all args
 
-  if (iarg == narg) last = 1;
-  else last = 0;
+  if (iarg == narg)
+    last = 1;
+  else
+    last = 0;
 
   // initialize all fields to empty
 
@@ -127,9 +137,9 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   // scan file for sizes of all fields and allocate storage for them
 
   if (me == 0) {
-    fp = fopen(arg[ifile],"r");
+    fp = fopen(arg[ifile], "r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open molecule file {}: {}",arg[ifile], utils::getsyserror());
+      error->one(FLERR, "Cannot open molecule file {}: {}", arg[ifile], utils::getsyserror());
   }
   read(0);
   if (me == 0) fclose(fp);
@@ -137,30 +147,30 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   // read file again to populate all fields
 
-  if (me == 0) fp = fopen(arg[ifile],"r");
+  if (me == 0) fp = fopen(arg[ifile], "r");
   read(1);
   if (me == 0) fclose(fp);
 
   // stats
 
   if (me == 0)
-    utils::logmesg(lmp,"Read molecule template {}:\n  {} molecules\n"
+    utils::logmesg(lmp,
+                   "Read molecule template {}:\n  {} molecules\n"
                    "  {} fragments\n"
                    "  {} atoms with max type {}\n"
                    "  {} bonds with max type {}\n"
                    "  {} angles with max type {}\n"
                    "  {} dihedrals with max type {}\n"
-                   "  {} impropers with max type {}\n", id,nmolecules,
-                   nfragments,natoms,ntypes,nbonds,nbondtypes,nangles,
-                   nangletypes,ndihedrals,ndihedraltypes,nimpropers,
-                   nimpropertypes);
+                   "  {} impropers with max type {}\n",
+                   id, nmolecules, nfragments, natoms, ntypes, nbonds, nbondtypes, nangles,
+                   nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes);
 }
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::~Molecule()
 {
-  delete [] id;
+  delete[] id;
   deallocate();
 }
 
@@ -188,7 +198,7 @@ void Molecule::compute_center()
   center[2] /= natoms;
 
   memory->destroy(dx);
-  memory->create(dx,natoms,3,"molecule:dx");
+  memory->create(dx, natoms, 3, "molecule:dx");
 
   for (int i = 0; i < natoms; i++) {
     dx[i][0] = x[i][0] - center[0];
@@ -200,7 +210,7 @@ void Molecule::compute_center()
   for (int i = 0; i < natoms; i++) {
     double rad = MathExtra::len3(dx[i]);
     if (radiusflag) rad += radius[i];
-    molradius = MAX(molradius,rad);
+    molradius = MAX(molradius, rad);
   }
 }
 
@@ -218,8 +228,10 @@ void Molecule::compute_mass()
 
   masstotal = 0.0;
   for (int i = 0; i < natoms; i++) {
-    if (rmassflag) masstotal += rmass[i];
-    else masstotal += atom->mass[type[i]];
+    if (rmassflag)
+      masstotal += rmass[i];
+    else
+      masstotal += atom->mass[type[i]];
   }
 }
 
@@ -243,11 +255,13 @@ void Molecule::compute_com()
     double onemass;
     com[0] = com[1] = com[2] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
-      com[0] += x[i][0]*onemass;
-      com[1] += x[i][1]*onemass;
-      com[2] += x[i][2]*onemass;
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
+      com[0] += x[i][0] * onemass;
+      com[1] += x[i][1] * onemass;
+      com[2] += x[i][2] * onemass;
     }
     if (masstotal > 0.0) {
       com[0] /= masstotal;
@@ -257,7 +271,7 @@ void Molecule::compute_com()
   }
 
   memory->destroy(dxcom);
-  memory->create(dxcom,natoms,3,"molecule:dxcom");
+  memory->create(dxcom, natoms, 3, "molecule:dxcom");
 
   for (int i = 0; i < natoms; i++) {
     dxcom[i][0] = x[i][0] - com[0];
@@ -279,8 +293,8 @@ void Molecule::compute_com()
     double dx = x[comatom][0] - x[i][0];
     double dy = x[comatom][1] - x[i][1];
     double dz = x[comatom][2] - x[i][2];
-    double rsq = dx*dx + dy*dy + dz*dz;
-    rsqmax = MAX(rsqmax,rsq);
+    double rsq = dx * dx + dy * dy + dz * dz;
+    rsqmax = MAX(rsqmax, rsq);
   }
 
   comatom++;
@@ -305,29 +319,33 @@ void Molecule::compute_inertia()
 
     atom->check_mass(FLERR);
 
-    double onemass,dx,dy,dz;
+    double onemass, dx, dy, dz;
     for (int i = 0; i < 6; i++) itensor[i] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
       dx = dxcom[i][0];
       dy = dxcom[i][1];
       dz = dxcom[i][2];
-      itensor[0] += onemass * (dy*dy + dz*dz);
-      itensor[1] += onemass * (dx*dx + dz*dz);
-      itensor[2] += onemass * (dx*dx + dy*dy);
-      itensor[3] -= onemass * dy*dz;
-      itensor[4] -= onemass * dx*dz;
-      itensor[5] -= onemass * dx*dy;
+      itensor[0] += onemass * (dy * dy + dz * dz);
+      itensor[1] += onemass * (dx * dx + dz * dz);
+      itensor[2] += onemass * (dx * dx + dy * dy);
+      itensor[3] -= onemass * dy * dz;
+      itensor[4] -= onemass * dx * dz;
+      itensor[5] -= onemass * dx * dy;
     }
 
     if (radiusflag) {
       for (int i = 0; i < natoms; i++) {
-        if (rmassflag) onemass = rmass[i];
-        else onemass = atom->mass[type[i]];
-        itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
+        if (rmassflag)
+          onemass = rmass[i];
+        else
+          onemass = atom->mass[type[i]];
+        itensor[0] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[1] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[2] += SINERTIA * onemass * radius[i] * radius[i];
       }
     }
   }
@@ -337,7 +355,7 @@ void Molecule::compute_inertia()
   // evectors and exzy = 3 evectors = principal axes of rigid body
 
   double cross[3];
-  double tensor[3][3],evectors[3][3];
+  double tensor[3][3], evectors[3][3];
 
   tensor[0][0] = itensor[0];
   tensor[1][1] = itensor[1];
@@ -346,8 +364,8 @@ void Molecule::compute_inertia()
   tensor[0][2] = tensor[2][0] = itensor[4];
   tensor[0][1] = tensor[1][0] = itensor[5];
 
-  if (MathEigen::jacobi3(tensor,inertia,evectors))
-    error->all(FLERR,"Insufficient Jacobi rotations for rigid molecule");
+  if (MathEigen::jacobi3(tensor, inertia, evectors))
+    error->all(FLERR, "Insufficient Jacobi rotations for rigid molecule");
 
   ex[0] = evectors[0][0];
   ex[1] = evectors[1][0];
@@ -362,30 +380,29 @@ void Molecule::compute_inertia()
   // if any principal moment < scaled EPSILON, set to 0.0
 
   double max;
-  max = MAX(inertia[0],inertia[1]);
-  max = MAX(max,inertia[2]);
+  max = MAX(inertia[0], inertia[1]);
+  max = MAX(max, inertia[2]);
 
-  if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
-  if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
-  if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
+  if (inertia[0] < EPSILON * max) inertia[0] = 0.0;
+  if (inertia[1] < EPSILON * max) inertia[1] = 0.0;
+  if (inertia[2] < EPSILON * max) inertia[2] = 0.0;
 
   // enforce 3 evectors as a right-handed coordinate system
   // flip 3rd vector if needed
 
-  MathExtra::cross3(ex,ey,cross);
-  if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);
+  MathExtra::cross3(ex, ey, cross);
+  if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez);
 
   // create quaternion
 
-  MathExtra::exyz_to_q(ex,ey,ez,quat);
+  MathExtra::exyz_to_q(ex, ey, ez, quat);
 
   // compute displacements in body frame defined by quat
 
   memory->destroy(dxbody);
-  memory->create(dxbody,natoms,3,"molecule:dxbody");
+  memory->create(dxbody, natoms, 3, "molecule:dxbody");
 
-  for (int i = 0; i < natoms; i++)
-    MathExtra::transpose_matvec(ex,ey,ez,dxcom[i],dxbody[i]);
+  for (int i = 0; i < natoms; i++) MathExtra::transpose_matvec(ex, ey, ez, dxcom[i], dxbody[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -402,8 +419,8 @@ void Molecule::read(int flag)
   // skip 1st line of file
 
   if (me == 0) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of molecule file");
+    eof = fgets(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of molecule file");
   }
 
   // read header lines
@@ -447,7 +464,7 @@ void Molecule::read(int flag)
         massflag = 1;
         masstotal = values.next_double();
         nwant = 2;
-        masstotal *= sizescale*sizescale*sizescale;
+        masstotal *= sizescale * sizescale * sizescale;
       } else if (values.contains("com")) {
         comflag = 1;
         com[0] = values.next_double();
@@ -458,7 +475,7 @@ void Molecule::read(int flag)
         com[1] *= sizescale;
         com[2] *= sizescale;
         if (domain->dimension == 2 && com[2] != 0.0)
-          error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
+          error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d");
       } else if (values.contains("inertia")) {
         inertiaflag = 1;
         itensor[0] = values.next_double();
@@ -468,7 +485,7 @@ void Molecule::read(int flag)
         itensor[4] = values.next_double();
         itensor[5] = values.next_double();
         nwant = 7;
-        const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+        const double scale5 = sizescale * sizescale * sizescale * sizescale * sizescale;
         itensor[0] *= scale5;
         itensor[1] *= scale5;
         itensor[2] *= scale5;
@@ -477,45 +494,41 @@ void Molecule::read(int flag)
         itensor[5] *= scale5;
       } else if (values.contains("body")) {
         bodyflag = 1;
-        avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
-        if (!avec_body)
-          error->all(FLERR,"Molecule file requires atom style body");
+        avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+        if (!avec_body) error->all(FLERR, "Molecule file requires atom style body");
         nibody = values.next_int();
         ndbody = values.next_int();
         nwant = 3;
       } else {
         // unknown header keyword
-        if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
+        if (utils::strmatch(text, "^\\d+\\s+\\S+")) {
           values.next_int();
           auto keyword = values.next_string();
-          error->one(FLERR,"Invalid header keyword: {}",keyword);
-        } else break;
+          error->one(FLERR, "Invalid header keyword: {}", keyword);
+        } else
+          break;
       }
-      if (nmatch != nwant)
-        error->one(FLERR,"Invalid header line format in molecule file");
+      if (nmatch != nwant) error->one(FLERR, "Invalid header line format in molecule file");
     } catch (TokenizerException &e) {
-      error->one(FLERR,"Invalid header in molecule file: {}", e.what());
+      error->one(FLERR, "Invalid header in molecule file: {}", e.what());
     }
   }
 
   // error checks
 
-  if (natoms < 1)
-    error->all(FLERR,"No atoms or invalid atom count in molecule file");
-  if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
-  if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
-  if (ndihedrals < 0)
-    error->all(FLERR,"Invalid dihedral count in molecule file");
-  if (nimpropers < 0)
-    error->all(FLERR,"Invalid improper count in molecule file");
+  if (natoms < 1) error->all(FLERR, "No atoms or invalid atom count in molecule file");
+  if (nbonds < 0) error->all(FLERR, "Invalid bond count in molecule file");
+  if (nangles < 0) error->all(FLERR, "Invalid angle count in molecule file");
+  if (ndihedrals < 0) error->all(FLERR, "Invalid dihedral count in molecule file");
+  if (nimpropers < 0) error->all(FLERR, "Invalid improper count in molecule file");
 
   // count = vector for tallying bonds,angles,etc per atom
 
-  if (flag == 0) memory->create(count,natoms,"molecule:count");
+  if (flag == 0) memory->create(count, natoms, "molecule:count");
 
   // grab keyword and skip next line
 
-  std::string keyword = parse_keyword(0,line);
+  std::string keyword = parse_keyword(0, line);
   readline(line);
 
   // loop over sections of molecule file
@@ -523,127 +536,152 @@ void Molecule::read(int flag)
   while (!keyword.empty()) {
     if (keyword == "Coords") {
       xflag = 1;
-      if (flag) coords(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        coords(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Types") {
       typeflag = 1;
-      if (flag) types(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        types(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Molecules") {
       moleculeflag = 1;
-      if (flag) molecules(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        molecules(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Fragments") {
       if (nfragments == 0)
-        error->all(FLERR,"Found Fragments section but no nfragments setting in header");
+        error->all(FLERR, "Found Fragments section but no nfragments setting in header");
       fragmentflag = 1;
-      if (flag) fragments(line);
-      else skip_lines(nfragments,line,keyword);
+      if (flag)
+        fragments(line);
+      else
+        skip_lines(nfragments, line, keyword);
     } else if (keyword == "Charges") {
       qflag = 1;
-      if (flag) charges(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        charges(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Diameters") {
       radiusflag = 1;
-      if (flag) diameters(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        diameters(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Masses") {
       rmassflag = 1;
-      if (flag) masses(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        masses(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Bonds") {
-      if (nbonds == 0)
-        error->all(FLERR,"Found Bonds section but no nbonds setting in header");
+      if (nbonds == 0) error->all(FLERR, "Found Bonds section but no nbonds setting in header");
       bondflag = tag_require = 1;
-      bonds(flag,line);
+      bonds(flag, line);
     } else if (keyword == "Angles") {
-      if (nangles == 0)
-        error->all(FLERR,"Found Angles section but no nangles setting in header");
+      if (nangles == 0) error->all(FLERR, "Found Angles section but no nangles setting in header");
       angleflag = tag_require = 1;
-      angles(flag,line);
+      angles(flag, line);
     } else if (keyword == "Dihedrals") {
-      if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section"
-                                      "but no ndihedrals setting in header");
+      if (ndihedrals == 0)
+        error->all(FLERR,
+                   "Found Dihedrals section"
+                   "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
-      dihedrals(flag,line);
+      dihedrals(flag, line);
     } else if (keyword == "Impropers") {
-      if (nimpropers == 0) error->all(FLERR,"Found Impropers section"
-                                      "but no nimpropers setting in header");
+      if (nimpropers == 0)
+        error->all(FLERR,
+                   "Found Impropers section"
+                   "but no nimpropers setting in header");
       improperflag = tag_require = 1;
-      impropers(flag,line);
+      impropers(flag, line);
 
     } else if (keyword == "Special Bond Counts") {
       nspecialflag = 1;
-      nspecial_read(flag,line);
+      nspecial_read(flag, line);
     } else if (keyword == "Special Bonds") {
       specialflag = tag_require = 1;
-      if (flag) special_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        special_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Shake Flags") {
       shakeflagflag = 1;
-      if (flag) shakeflag_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        shakeflag_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Atoms") {
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Atoms section");
-      if (flag) shakeatom_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Atoms section");
+      if (flag)
+        shakeatom_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Bond Types") {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Bonds section");
-      if (flag) shaketype_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Bonds section");
+      if (flag)
+        shaketype_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Body Integers") {
       if (bodyflag == 0 || nibody == 0)
-        error->all(FLERR,"Found Body Integers section but no setting in header");
+        error->all(FLERR, "Found Body Integers section but no setting in header");
       ibodyflag = 1;
-      body(flag,0,line);
+      body(flag, 0, line);
     } else if (keyword == "Body Doubles") {
       if (bodyflag == 0 || ndbody == 0)
-        error->all(FLERR,"Found Body Doubles section but no setting in header");
+        error->all(FLERR, "Found Body Doubles section but no setting in header");
       dbodyflag = 1;
-      body(flag,1,line);
+      body(flag, 1, line);
     } else {
 
       // Error: Either a too long/short section or a typo in the keyword
 
-      if (utils::strmatch(keyword,"^[A-Za-z ]+$"))
-        error->one(FLERR,"Unknown section '{}' in molecule file\n",keyword);
-      else error->one(FLERR,"Unexpected line in molecule file "
-                      "while looking for the next section:\n{}",line);
+      if (utils::strmatch(keyword, "^[A-Za-z ]+$"))
+        error->one(FLERR, "Unknown section '{}' in molecule file\n", keyword);
+      else
+        error->one(FLERR,
+                   "Unexpected line in molecule file while looking for the next section:\n{}",
+                   line);
     }
-    keyword = parse_keyword(1,line);
+    keyword = parse_keyword(1, line);
   }
 
   // error check
 
   if (flag == 0) {
     if ((nspecialflag && !specialflag) || (!nspecialflag && specialflag))
-      error->all(FLERR,"Molecule file needs both Special Bond sections");
-    if (specialflag && !bondflag)
-      error->all(FLERR,"Molecule file has special flags but no bonds");
+      error->all(FLERR, "Molecule file needs both Special Bond sections");
+    if (specialflag && !bondflag) error->all(FLERR, "Molecule file has special flags but no bonds");
     if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag)
-      error->all(FLERR,"Molecule file shake info is incomplete");
+      error->all(FLERR, "Molecule file shake info is incomplete");
     if (bodyflag && nibody && ibodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Integers section");
+      error->all(FLERR, "Molecule file has no Body Integers section");
     if (bodyflag && ndbody && dbodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Doubles section");
+      error->all(FLERR, "Molecule file has no Body Doubles section");
     if (nfragments > 0 && !fragmentflag)
-      error->all(FLERR,"Molecule file has no Fragments section");
+      error->all(FLERR, "Molecule file has no Fragments section");
   }
 
   // auto-generate special bonds if needed and not in file
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
-      error->all(FLERR,"Cannot auto-generate special bonds before simulation box is defined");
+      error->all(FLERR, "Cannot auto-generate special bonds before simulation box is defined");
 
     if (flag) {
       special_generate();
@@ -657,12 +695,10 @@ void Molecule::read(int flag)
 
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1)
-      error->all(FLERR,"Molecule natoms must be 1 for body particle");
-    if (sizescale != 1.0)
-      error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
+    if (natoms != 1) error->all(FLERR, "Molecule natoms must be 1 for body particle");
+    if (sizescale != 1.0) error->all(FLERR, "Molecule sizescale must be 1.0 for body particle");
     if (flag) {
-      radius[0] = avec_body->radius_body(nibody,ndbody,ibodyparams,dbodyparams);
+      radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams);
       maxradius = radius[0];
     }
   }
@@ -685,11 +721,11 @@ void Molecule::coords(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Coords section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Coords section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Coords section of molecule file");
+        error->all(FLERR, "Invalid atom index in Coords section of molecule file");
       count[iatom]++;
       x[iatom][0] = values.next_double();
       x[iatom][1] = values.next_double();
@@ -700,16 +736,18 @@ void Molecule::coords(char *line)
       x[iatom][2] *= sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Coords section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Coords section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Coords section of molecule file", i + 1);
 
   if (domain->dimension == 2) {
     for (int i = 0; i < natoms; i++)
       if (x[i][2] != 0.0)
-        error->all(FLERR,"Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",i+1);
+        error->all(FLERR, "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",
+                   i + 1);
   }
 }
 
@@ -718,38 +756,59 @@ void Molecule::coords(char *line)
    set ntypes = max of any atom type
 ------------------------------------------------------------------------- */
 
+// clang-format on
 void Molecule::types(char *line)
 {
+  const std::string location = "Types section of molecule file";
+  std::string typestr;
   for (int i = 0; i < natoms; i++) count[i] = 0;
-  try {
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
 
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Types section of molecule file: {}",line);
-
-      int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Types section of molecule file");
-      count[iatom]++;
-      type[iatom] = values.next_int();
-      type[iatom] += toffset;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
+      }
+    }
+    if (nwords != 2) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+
+    int iatom = utils::inumeric(FLERR, values[0], false, lmp);
+    if (iatom < 1 || iatom > natoms)
+      error->all(FLERR, "Invalid atom index {} in {}: {}", iatom, location, utils::trim(line));
+    count[--iatom]++;
+
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        type[iatom] = utils::inumeric(FLERR, typestr, false, lmp);
+        type[iatom] += toffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid atom type {} in {}: {}", typestr, location, utils::trim(line));
+        type[iatom] = atom->lmap->find(typestr, Atom::ATOM);
+        if (type[iatom] == -1)
+          error->all(FLERR, "Unknown atom type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Types section of molecule file: {}\n{}",e.what(),line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Types section of molecule file",i+1);
-
+    if (count[i] == 0) error->all(FLERR, "Atom {} missing in {}", i + 1, location);
     if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes)))
-      error->all(FLERR,"Invalid atom type {} for atom {} in molecule file",type[i],i+1);
-
-    ntypes = MAX(ntypes,type[i]);
+      error->all(FLERR, "Invalid atom type {} for atom {} in molecule file", type[i], i + 1);
+    ntypes = MAX(ntypes, type[i]);
   }
 }
-
+// clang-format off
 /* ----------------------------------------------------------------------
    read molecules from file
    set nmolecules = max of any molecule type
@@ -763,29 +822,28 @@ void Molecule::molecules(char *line)
       readline(line);
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Molecules section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Molecules section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Molecules section of molecule file");
+        error->all(FLERR, "Invalid atom index in Molecules section of molecule file");
       count[iatom]++;
       molecule[iatom] = values.next_tagint();
       // molecule[iatom] += moffset; // placeholder for possible molecule offset
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Molecules section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Molecules section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Molecules section of molecule file", i + 1);
   }
   for (int i = 0; i < natoms; i++) {
     if (molecule[i] < 0)
-      error->all(FLERR,"Invalid molecule ID {} for atom {} in molecule file",molecule[i],i+1);
+      error->all(FLERR, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1);
   }
-  for (int i = 0; i < natoms; i++)
-    nmolecules = MAX(nmolecules,molecule[i]);
+  for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules, molecule[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -800,22 +858,25 @@ void Molecule::fragments(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if ((int)values.count() > natoms+1)
-        error->all(FLERR,"Too many atoms per fragment in Fragments section of molecule file");
+      if ((int) values.count() > natoms + 1)
+        error->all(FLERR, "Too many atoms per fragment in Fragments section of molecule file");
 
       fragmentnames[i] = values.next_string();
 
       while (values.has_next()) {
-        int iatom = values.next_int()-1;
+        int iatom = values.next_int() - 1;
         if (iatom < 0 || iatom >= natoms)
-          error->all(FLERR,"Invalid atom ID {} for fragment {} in Fragments section of "
-                     "molecule file", iatom+1, fragmentnames[i]);
+          error->all(FLERR,
+                     "Invalid atom ID {} for fragment {} in Fragments section of molecule file",
+                     iatom + 1, fragmentnames[i]);
         fragmentmask[i][iatom] = 1;
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid atom ID in Fragments section of "
-               "molecule file: {}\n{}", e.what(),line);
+    error->all(FLERR,
+               "Invalid atom ID in Fragments section of "
+               "molecule file: {}\n{}",
+               e.what(), line);
   }
 }
 
@@ -831,23 +892,23 @@ void Molecule::charges(char *line)
       readline(line);
 
       ValueTokenizer values(utils::trim_comment(line));
-      if ((int)values.count() != 2)
-        error->all(FLERR,"Invalid line in Charges section of molecule file: {}",line);
+      if ((int) values.count() != 2)
+        error->all(FLERR, "Invalid line in Charges section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Charges section of molecule file");
+        error->all(FLERR, "Invalid atom index in Charges section of molecule file");
 
       count[iatom]++;
       q[iatom] = values.next_double();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Charges section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Charges section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Charges section of molecule file", i + 1);
   }
 }
 
@@ -865,25 +926,25 @@ void Molecule::diameters(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Diameters section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Diameters section of molecule file: {}", line);
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Diameters section of molecule file");
+        error->all(FLERR, "Invalid atom index in Diameters section of molecule file");
       count[iatom]++;
       radius[iatom] = values.next_double();
       radius[iatom] *= sizescale;
       radius[iatom] *= 0.5;
-      maxradius = MAX(maxradius,radius[iatom]);
+      maxradius = MAX(maxradius, radius[iatom]);
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Diameters section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Diameters section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Diameters section of molecule file", i + 1);
     if (radius[i] < 0.0)
-      error->all(FLERR,"Invalid atom diameter {} for atom {} in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -900,25 +961,24 @@ void Molecule::masses(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Masses section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Masses section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Masses section of molecule file");
+        error->all(FLERR, "Invalid atom index in Masses section of molecule file");
       count[iatom]++;
       rmass[iatom] = values.next_double();
-      rmass[iatom] *= sizescale*sizescale*sizescale;
+      rmass[iatom] *= sizescale * sizescale * sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Masses section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0)   error->all(FLERR,"Atom {} missing in Masses "
-                                                    "section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Masses section of molecule file", i + 1);
     if (rmass[i] <= 0.0)
-      error->all(FLERR,"Invalid atom mass {} for atom {} "
-                                   "in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -932,8 +992,10 @@ void Molecule::masses(char *line)
 
 void Molecule::bonds(int flag, char *line)
 {
+  const std::string location = "Bonds section of molecule file";
   int itype;
-  tagint m,atom1,atom2;
+  tagint m, atom1, atom2;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -943,42 +1005,59 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
+      }
+    }
+    if (nwords != 4) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Bonds section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Bonds section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += boffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::BOND);
+        if (itype == -1)
+          error->all(FLERR, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += boffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
-      error->all(FLERR,"Invalid atom ID in Bonds section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes)))
-      error->all(FLERR,"Invalid bond type in Bonds section of molecule file");
+      error->all(FLERR, "Invalid bond type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom1-1;
-      nbondtypes = MAX(nbondtypes,itype);
+      m = atom1 - 1;
+      nbondtypes = MAX(nbondtypes, itype);
       bond_type[m][num_bond[m]] = itype;
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-        m = atom2-1;
+        m = atom2 - 1;
         bond_type[m][num_bond[m]] = itype;
         bond_atom[m][num_bond[m]] = atom1;
         num_bond[m]++;
       }
     } else {
-      count[atom1-1]++;
-      if (newton_bond == 0) count[atom2-1]++;
+      count[atom1 - 1]++;
+      if (newton_bond == 0) count[atom2 - 1]++;
     }
   }
 
@@ -986,8 +1065,7 @@ void Molecule::bonds(int flag, char *line)
 
   if (flag == 0) {
     bond_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      bond_per_atom = MAX(bond_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) bond_per_atom = MAX(bond_per_atom, count[i]);
   }
 }
 
@@ -1000,8 +1078,10 @@ void Molecule::bonds(int flag, char *line)
 
 void Molecule::angles(int flag, char *line)
 {
+  const std::string location = "Angles section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3;
+  tagint m, atom1, atom2, atom3;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1011,46 +1091,62 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
+      }
+    }
+    if (nwords != 5) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 5)
-        error->all(FLERR,"Invalid line in Angles section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Angles section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += aoffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::ANGLE);
+        if (itype == -1)
+          error->all(FLERR, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += aoffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
-      error->all(FLERR,"Invalid atom ID in Angles section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes)))
-      error->all(FLERR,"Invalid angle type in Angles section of molecule file");
+      error->all(FLERR, "Invalid angle type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nangletypes = MAX(nangletypes,itype);
+      m = atom2 - 1;
+      nangletypes = MAX(nangletypes, itype);
       angle_type[m][num_angle[m]] = itype;
       angle_atom1[m][num_angle[m]] = atom1;
       angle_atom2[m][num_angle[m]] = atom2;
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
         angle_atom3[m][num_angle[m]] = atom3;
         num_angle[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
@@ -1058,10 +1154,10 @@ void Molecule::angles(int flag, char *line)
         num_angle[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
       }
     }
   }
@@ -1070,8 +1166,7 @@ void Molecule::angles(int flag, char *line)
 
   if (flag == 0) {
     angle_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      angle_per_atom = MAX(angle_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]);
   }
 }
 
@@ -1084,8 +1179,10 @@ void Molecule::angles(int flag, char *line)
 
 void Molecule::dihedrals(int flag, char *line)
 {
+  const std::string location = "Dihedrals section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1095,37 +1192,52 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}",line);
-
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += doffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::DIHEDRAL);
+        if (itype == -1)
+          error->all(FLERR, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += doffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in dihedrals section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes)))
-      error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
+      error->all(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      ndihedraltypes = MAX(ndihedraltypes,itype);
+      m = atom2 - 1;
+      ndihedraltypes = MAX(ndihedraltypes, itype);
       dihedral_type[m][num_dihedral[m]] = itype;
       dihedral_atom1[m][num_dihedral[m]] = atom1;
       dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1133,21 +1245,21 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1156,11 +1268,11 @@ void Molecule::dihedrals(int flag, char *line)
         num_dihedral[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1169,8 +1281,7 @@ void Molecule::dihedrals(int flag, char *line)
 
   if (flag == 0) {
     dihedral_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      dihedral_per_atom = MAX(dihedral_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]);
   }
 }
 
@@ -1183,8 +1294,10 @@ void Molecule::dihedrals(int flag, char *line)
 
 void Molecule::impropers(int flag, char *line)
 {
+  const std::string location = "Impropers section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1194,36 +1307,52 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nwords = i;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Impropers section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Impropers section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += ioffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::IMPROPER);
+        if (itype == -1)
+          error->all(FLERR, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += ioffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in impropers section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes)))
-      error->all(FLERR,"Invalid improper type in Impropers section of molecule file");
+      error->all(FLERR, "Invalid improper type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nimpropertypes = MAX(nimpropertypes,itype);
+      m = atom2 - 1;
+      nimpropertypes = MAX(nimpropertypes, itype);
       improper_type[m][num_improper[m]] = itype;
       improper_atom1[m][num_improper[m]] = atom1;
       improper_atom2[m][num_improper[m]] = atom2;
@@ -1231,21 +1360,21 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
@@ -1254,11 +1383,11 @@ void Molecule::impropers(int flag, char *line)
         num_improper[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1267,8 +1396,7 @@ void Molecule::impropers(int flag, char *line)
 
   if (flag == 0) {
     improper_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      improper_per_atom = MAX(improper_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]);
   }
 }
 
@@ -1290,21 +1418,22 @@ void Molecule::nspecial_read(int flag, char *line)
     try {
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Special Bond Counts section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}", line);
       values.next_int();
       c1 = values.next_tagint();
       c2 = values.next_tagint();
       c3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Special Bond Counts section of "
-                 "molecule file: {}\n{}",e.what(),line);
+      error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}\n{}",
+                 e.what(), line);
     }
 
     if (flag) {
       nspecial[i][0] = c1;
-      nspecial[i][1] = c1+c2;
-      nspecial[i][2] = c1+c2+c3;
-    } else maxspecial = MAX(maxspecial,c1+c2+c3);
+      nspecial[i][1] = c1 + c2;
+      nspecial[i][2] = c1 + c2 + c3;
+    } else
+      maxspecial = MAX(maxspecial, c1 + c2 + c3);
   }
 }
 
@@ -1321,21 +1450,20 @@ void Molecule::special_read(char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int nwords = values.count();
 
-      if (nwords != nspecial[i][2]+1)
-        error->all(FLERR,"Molecule file special list does not match special count");
+      if (nwords != nspecial[i][2] + 1)
+        error->all(FLERR, "Molecule file special list does not match special count");
 
-      values.next_int(); // ignore
+      values.next_int();    // ignore
 
       for (int m = 1; m < nwords; m++) {
-        special[i][m-1] = values.next_tagint();
-        if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-            special[i][m-1] == i+1)
-          error->all(FLERR,"Invalid atom index in Special Bonds section of molecule file");
+        special[i][m - 1] = values.next_tagint();
+        if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1)
+          error->all(FLERR, "Invalid atom index in Special Bonds section of molecule file");
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Special Bonds section of "
-               "molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(),
+               line);
   }
 }
 
@@ -1346,13 +1474,13 @@ void Molecule::special_read(char *line)
 void Molecule::special_generate()
 {
   int newton_bond = force->newton_bond;
-  tagint atom1,atom2;
+  tagint atom1, atom2;
 
   // temporary array for special atoms
 
   tagint **tmpspecial;
-  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
-  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+  memory->create(tmpspecial, natoms, atom->maxspecial, "molecule:tmpspecial");
+  memset(&tmpspecial[0][0], 0, sizeof(tagint) * natoms * atom->maxspecial);
 
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
@@ -1362,11 +1490,11 @@ void Molecule::special_generate()
     for (int i = 0; i < natoms; i++) {
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
-        atom2 = bond_atom[i][j]-1;
+        atom2 = bond_atom[i][j] - 1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[i]++] = atom2 + 1;
         tmpspecial[atom2][count[atom2]++] = i + 1;
       }
@@ -1378,7 +1506,7 @@ void Molecule::special_generate()
         atom1 = i;
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[atom1]++] = atom2;
       }
     }
@@ -1391,18 +1519,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][1]++;
         }
       }
@@ -1415,18 +1543,18 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][2]++;
         }
       }
@@ -1434,13 +1562,11 @@ void Molecule::special_generate()
   }
 
   maxspecial = 0;
-  for (int i = 0; i < natoms; i++)
-    maxspecial = MAX(maxspecial,nspecial[i][2]);
+  for (int i = 0; i < natoms; i++) maxspecial = MAX(maxspecial, nspecial[i][2]);
 
-  memory->create(special,natoms,maxspecial,"molecule:special");
+  memory->create(special, natoms, maxspecial, "molecule:special");
   for (int i = 0; i < natoms; i++)
-    for (int j = 0; j < nspecial[i][2]; j++)
-      special[i][j] = tmpspecial[i][j];
+    for (int j = 0; j < nspecial[i][2]; j++) special[i][j] = tmpspecial[i][j];
 
   memory->destroy(tmpspecial);
 }
@@ -1457,19 +1583,18 @@ void Molecule::shakeflag_read(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid Shake Flags section in molecule file");
+      if (values.count() != 2) error->all(FLERR, "Invalid Shake Flags section in molecule file");
 
       values.next_int();
       shake_flag[i] = values.next_int();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid Shake Flags section in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid Shake Flags section in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++)
     if (shake_flag[i] < 0 || shake_flag[i] > 4)
-      error->all(FLERR,"Invalid shake flag in molecule file");
+      error->all(FLERR, "Invalid shake flag in molecule file");
 }
 
 /* ----------------------------------------------------------------------
@@ -1478,7 +1603,7 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int nmatch=0, nwant=0;
+  int nmatch = 0, nwant = 0;
   try {
     for (int i = 0; i < natoms; i++) {
       readline(line);
@@ -1525,15 +1650,14 @@ void Molecule::shakeatom_read(char *line)
           break;
 
         default:
-          error->all(FLERR,"Invalid shake atom in molecule file");
+          error->all(FLERR, "Invalid shake atom in molecule file");
       }
 
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+      if (nmatch != nwant) error->all(FLERR, "Invalid shake atom in molecule file");
     }
 
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake atom in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid shake atom in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1541,7 +1665,7 @@ void Molecule::shakeatom_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m; j++)
       if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR, "Invalid shake atom in molecule file");
   }
 }
 
@@ -1551,69 +1675,97 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  try {
-    int nmatch=0, nwant=0;
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
-
-      ValueTokenizer values(utils::trim_comment(line));
-      nmatch = values.count();
-
-      switch (shake_flag[i]) {
-        case 1:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 2:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          nwant = 2;
-          break;
-
-        case 3:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          nwant = 3;
-          break;
-
-        case 4:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 0:
-          values.next_int();
-          nwant = 1;
-          break;
-
-        default:
-          error->all(FLERR,"Invalid shake type data in molecule file");
+  int nmatch = 0, nwant = 0;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    nmatch = values.size();
+    for (std::size_t i = 0; i < values.size(); ++i) {
+      if (utils::strmatch(values[i], "^#")) {
+        nmatch = i;
+        break;
       }
-
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake type data in molecule file");
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake type data in molecule file: {}",e.what());
+    char *subst;
+    switch (shake_flag[i]) {
+      case 1:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp);
+        if (subst) values[2] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[3], Atom::ANGLE, lmp);
+        if (subst) values[3] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 2:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 2;
+        break;
+
+      case 3:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 3;
+        break;
+
+      case 4:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 0:
+        nwant = 1;
+        break;
+
+      default:
+        error->all(FLERR, "Invalid shake type values in molecule file");
+    }
+    if (nmatch != nwant) error->all(FLERR, "Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
     int m = shake_flag[i];
     if (m == 1) m = 3;
-    for (int j = 0; j < m-1; j++)
-      if (shake_type[i][j] <= 0)
-        error->all(FLERR,"Invalid shake bond type in molecule file");
+    for (int j = 0; j < m - 1; j++)
+      if (shake_type[i][j] <= 0) error->all(FLERR, "Invalid shake bond type in molecule file");
     if (shake_flag[i] == 1)
-      if (shake_type[i][2] <= 0)
-        error->all(FLERR,"Invalid shake angle type in molecule file");
+      if (shake_type[i][2] <= 0) error->all(FLERR, "Invalid shake angle type in molecule file");
   }
 }
 
@@ -1636,25 +1788,21 @@ void Molecule::body(int flag, int pflag, char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int ncount = values.count();
 
-      if (ncount == 0)
-        error->all(FLERR,"Too few values in body section of molecule file");
-      if (nword+ncount > nparam)
-        error->all(FLERR,"Too many values in body section of molecule file");
+      if (ncount == 0) error->all(FLERR, "Too few values in body section of molecule file");
+      if (nword + ncount > nparam)
+        error->all(FLERR, "Too many values in body section of molecule file");
 
       if (flag) {
         if (pflag == 0) {
-          while (values.has_next()) {
-            ibodyparams[nword++] = values.next_int();
-          }
+          while (values.has_next()) { ibodyparams[nword++] = values.next_int(); }
         } else {
-          while (values.has_next()) {
-            dbodyparams[nword++] = values.next_double();
-          }
+          while (values.has_next()) { dbodyparams[nword++] = values.next_double(); }
         }
-      } else nword += ncount;
+      } else
+        nword += ncount;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid body params in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid body params in molecule file: {}", e.what());
   }
 }
 
@@ -1684,7 +1832,7 @@ void Molecule::check_attributes()
   if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
   if (mismatch && me == 0)
-    error->warning(FLERR,"Molecule attributes do not match system attributes");
+    error->warning(FLERR, "Molecule attributes do not match system attributes");
 
   // for all atom styles, check nbondtype,etc
 
@@ -1694,7 +1842,7 @@ void Molecule::check_attributes()
   if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
   if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-  if (mismatch) error->all(FLERR,"Molecule topology type exceeds system topology type");
+  if (mismatch) error->all(FLERR, "Molecule topology type exceeds system topology type");
 
   // for molecular atom styles, check bond_per_atom,etc + maxspecial
   // do not check for atom style template, since nothing stored per atom
@@ -1706,13 +1854,13 @@ void Molecule::check_attributes()
     if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
     if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    if (mismatch) error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
+    if (mismatch) error->all(FLERR, "Molecule topology/atom exceeds system topology/atom");
   }
 
   // warn if molecule topology defined but no special settings
 
   if (bondflag && !specialflag)
-    if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
+    if (me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------
@@ -1785,75 +1933,73 @@ void Molecule::initialize()
 
 void Molecule::allocate()
 {
-  if (xflag) memory->create(x,natoms,3,"molecule:x");
-  if (typeflag) memory->create(type,natoms,"molecule:type");
-  if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule");
+  if (xflag) memory->create(x, natoms, 3, "molecule:x");
+  if (typeflag) memory->create(type, natoms, "molecule:type");
+  if (moleculeflag) memory->create(molecule, natoms, "molecule:molecule");
   if (fragmentflag) {
-     fragmentnames.resize(nfragments);
-     memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
-     for (int i = 0; i < nfragments; i++)
-       for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
+    fragmentnames.resize(nfragments);
+    memory->create(fragmentmask, nfragments, natoms, "molecule:fragmentmask");
+    for (int i = 0; i < nfragments; i++)
+      for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
   }
-  if (qflag) memory->create(q,natoms,"molecule:q");
-  if (radiusflag) memory->create(radius,natoms,"molecule:radius");
-  if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
+  if (qflag) memory->create(q, natoms, "molecule:q");
+  if (radiusflag) memory->create(radius, natoms, "molecule:radius");
+  if (rmassflag) memory->create(rmass, natoms, "molecule:rmass");
 
   // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
-  memory->create(num_bond,natoms,"molecule:num_bond");
+  memory->create(num_bond, natoms, "molecule:num_bond");
   for (int i = 0; i < natoms; i++) num_bond[i] = 0;
-  memory->create(num_angle,natoms,"molecule:num_angle");
+  memory->create(num_angle, natoms, "molecule:num_angle");
   for (int i = 0; i < natoms; i++) num_angle[i] = 0;
-  memory->create(num_dihedral,natoms,"molecule:num_dihedral");
+  memory->create(num_dihedral, natoms, "molecule:num_dihedral");
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
-  memory->create(num_improper,natoms,"molecule:num_improper");
+  memory->create(num_improper, natoms, "molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-  memory->create(nspecial,natoms,3,"molecule:nspecial");
-  for (int i = 0; i < natoms; i++)
-    nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
+  memory->create(nspecial, natoms, 3, "molecule:nspecial");
+  for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
 
-  if (specialflag)
-    memory->create(special,natoms,maxspecial,"molecule:special");
+  if (specialflag) memory->create(special, natoms, maxspecial, "molecule:special");
 
   if (bondflag) {
-    memory->create(bond_type,natoms,bond_per_atom,"molecule:bond_type");
-    memory->create(bond_atom,natoms,bond_per_atom,"molecule:bond_atom");
+    memory->create(bond_type, natoms, bond_per_atom, "molecule:bond_type");
+    memory->create(bond_atom, natoms, bond_per_atom, "molecule:bond_atom");
   }
 
   if (angleflag) {
-    memory->create(angle_type,natoms,angle_per_atom,"molecule:angle_type");
-    memory->create(angle_atom1,natoms,angle_per_atom,"molecule:angle_atom1");
-    memory->create(angle_atom2,natoms,angle_per_atom,"molecule:angle_atom2");
-    memory->create(angle_atom3,natoms,angle_per_atom,"molecule:angle_atom3");
+    memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type");
+    memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1");
+    memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2");
+    memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
-    memory->create(dihedral_type,natoms,dihedral_per_atom,"molecule:dihedral_type");
-    memory->create(dihedral_atom1,natoms,dihedral_per_atom,"molecule:dihedral_atom1");
-    memory->create(dihedral_atom2,natoms,dihedral_per_atom,"molecule:dihedral_atom2");
-    memory->create(dihedral_atom3,natoms,dihedral_per_atom,"molecule:dihedral_atom3");
-    memory->create(dihedral_atom4,natoms,dihedral_per_atom,"molecule:dihedral_atom4");
+    memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type");
+    memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1");
+    memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2");
+    memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3");
+    memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
-    memory->create(improper_type,natoms,improper_per_atom,"molecule:improper_type");
-    memory->create(improper_atom1,natoms,improper_per_atom,"molecule:improper_atom1");
-    memory->create(improper_atom2,natoms,improper_per_atom,"molecule:improper_atom2");
-    memory->create(improper_atom3,natoms,improper_per_atom,"molecule:improper_atom3");
-    memory->create(improper_atom4,natoms,improper_per_atom,"molecule:improper_atom4");
+    memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type");
+    memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1");
+    memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2");
+    memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3");
+    memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4");
   }
 
   if (shakeflag) {
-    memory->create(shake_flag,natoms,"molecule:shake_flag");
-    memory->create(shake_atom,natoms,4,"molecule:shake_flag");
-    memory->create(shake_type,natoms,3,"molecule:shake_flag");
+    memory->create(shake_flag, natoms, "molecule:shake_flag");
+    memory->create(shake_atom, natoms, 4, "molecule:shake_flag");
+    memory->create(shake_type, natoms, 3, "molecule:shake_flag");
   }
 
   if (bodyflag) {
-    if (nibody) memory->create(ibodyparams,nibody,"molecule:ibodyparams");
-    if (ndbody) memory->create(dbodyparams,ndbody,"molecule:dbodyparams");
+    if (nibody) memory->create(ibodyparams, nibody, "molecule:ibodyparams");
+    if (ndbody) memory->create(dbodyparams, ndbody, "molecule:dbodyparams");
   }
 }
 
@@ -1873,9 +2019,7 @@ void Molecule::deallocate()
   memory->destroy(molecule);
   memory->destroy(fragmentmask);
 
-  if (fragmentflag) {
-    fragmentnames.clear();
-  }
+  if (fragmentflag) { fragmentnames.clear(); }
 
   memory->destroy(num_bond);
   memory->destroy(bond_type);
@@ -1924,12 +2068,14 @@ void Molecule::readline(char *line)
 {
   int n;
   if (me == 0) {
-    if (fgets(line,MAXLINE,fp) == nullptr) n = 0;
-    else n = strlen(line) + 1;
+    if (fgets(line, MAXLINE, fp) == nullptr)
+      n = 0;
+    else
+      n = strlen(line) + 1;
   }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Unexpected end of molecule file");
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  if (n == 0) error->all(FLERR, "Unexpected end of molecule file");
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1948,23 +2094,21 @@ std::string Molecule::parse_keyword(int flag, char *line)
 
     int eof = 0;
     if (me == 0) {
-      if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
-      while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-        if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
+      while (eof == 0 && strspn(line, " \t\n\r") == strlen(line)) {
+        if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
       }
-      if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line2, MAXLINE, fp) == nullptr) eof = 1;
     }
 
     // if eof, set keyword empty and return
 
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) {
-      return {""};
-    }
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
+    if (eof) { return {""}; }
 
     // bcast keyword line to all procs
 
-    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
+    MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world);
   }
 
   // return non-whitespace and non-comment portion of line
@@ -1980,9 +2124,11 @@ void Molecule::skip_lines(int n, char *line, const std::string &section)
 {
   for (int i = 0; i < n; i++) {
     readline(line);
-    if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$"))
-      error->one(FLERR,"Unexpected line in molecule file while "
-                 "skipping {} section:\n{}",section,line);
+    if (utils::strmatch(utils::trim(utils::trim_comment(line)), "^[A-Za-z ]+$"))
+      error->one(FLERR,
+                 "Unexpected line in molecule file while "
+                 "skipping {} section:\n{}",
+                 section, line);
   }
 }
 
diff --git a/src/output.cpp b/src/output.cpp
index 4035de3529..9442311724 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -237,12 +237,10 @@ void Output::setup(int memflag)
         last_dump[idump] = ntimestep;
       }
 
-      // calculate timestep and/or time for next dump
-      // set next_dump and next_time_dump, 0 arg for setup()
-      // only do this if dump written or dump has not been written yet
+      // calculate timestep or time for next dump
+      // set next_dump and next_time_dump
 
-      if (writeflag || last_dump[idump] < 0)
-        calculate_next_dump(SETUP,idump,ntimestep);
+      calculate_next_dump(SETUP,idump,ntimestep);
 
       // if dump not written now, use addstep_compute_all()
       // since don't know what computes the dump will invoke
@@ -261,322 +259,324 @@ void Output::setup(int memflag)
 
   } else next_dump_any = update->laststep + 1;
 
-   // do not write restart files at start of run
-   // set next_restart values to multiple of every or variable value
-   // wrap variable eval with clear/add
-   // if no restarts, set next_restart to last+1 so will not influence next
+  // do not write restart files at start of run
+  // set next_restart values to multiple of every or variable value
+  // wrap variable eval with clear/add
+  // if no restarts, set next_restart to last+1 so will not influence next
 
-   if (restart_flag && update->restrict_output == 0) {
-     if (restart_flag_single) {
-       if (restart_every_single)
-         next_restart_single =
-           (ntimestep/restart_every_single)*restart_every_single +
-           restart_every_single;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-       }
-     } else next_restart_single = update->laststep + 1;
-     if (restart_flag_double) {
-       if (restart_every_double)
-         next_restart_double =
-           (ntimestep/restart_every_double)*restart_every_double +
-           restart_every_double;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-       }
-     } else next_restart_double = update->laststep + 1;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   } else next_restart = update->laststep + 1;
+  if (restart_flag && update->restrict_output == 0) {
+    if (restart_flag_single) {
+      if (restart_every_single) {
+        next_restart_single =
+          (ntimestep/restart_every_single)*restart_every_single +
+          restart_every_single;
+      } else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+      }
+    } else next_restart_single = update->laststep + 1;
+    if (restart_flag_double) {
+      if (restart_every_double)
+        next_restart_double =
+          (ntimestep/restart_every_double)*restart_every_double +
+          restart_every_double;
+      else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+      }
+    } else next_restart_double = update->laststep + 1;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  } else next_restart = update->laststep + 1;
 
-   // print memory usage unless being called between multiple runs
+  // print memory usage unless being called between multiple runs
 
-   if (memflag) memory_usage();
+  if (memflag) memory_usage();
 
    // set next_thermo to multiple of every or variable eval if var defined
    // insure thermo output on last step of run
    // thermo may invoke computes so wrap with clear/add
 
-   modify->clearstep_compute();
+  modify->clearstep_compute();
 
-   thermo->header();
-   thermo->compute(0);
-   last_thermo = ntimestep;
+  thermo->header();
+  thermo->compute(0);
+  last_thermo = ntimestep;
 
-   if (var_thermo) {
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo <= ntimestep)
-       error->all(FLERR,"Thermo every variable returned a bad timestep");
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo <= ntimestep)
+      error->all(FLERR,"Thermo every variable returned a bad timestep");
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   modify->addstep_compute(next_thermo);
+  modify->addstep_compute(next_thermo);
 
-   // next = next timestep any output will be done
+  // next = next timestep any output will be done
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- /* ----------------------------------------------------------------------
-    perform all output for this timestep
-    only perform output if next matches current step and last output doesn't
-    do dump/restart before thermo so thermo CPU time will include them
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   perform all output for this timestep
+   only perform output if next matches current step and last output doesn't
+   do dump/restart before thermo so thermo CPU time will include them
+------------------------------------------------------------------------- */
 
- void Output::write(bigint ntimestep)
- {
-   // perform dump if its next_dump = current ntimestep
-   //   but not if it was already written on this step
-   // set next_dump and also next_time_dump for mode_dump = 1
-   // set next_dump_any to smallest next_dump
-   // wrap step dumps that invoke computes or do variable eval with clear/add
-   // NOTE:
-   //   not wrapping time dumps means that Integrate::ev_set()
-   //     needs to trigger all per-atom eng/virial computes
-   //     on a timestep where any time dump will be output
-   //   could wrap time dumps as well, if timestep size did not vary
-   //   if wrap when timestep size varies frequently,
-   //     then can do many unneeded addstep() --> inefficient
-   //   hard to know if timestep varies, since run every could change it
-   //   can't remove an uneeded addstep from a compute, b/c don't know
-   //     what other command may have added it
+void Output::write(bigint ntimestep)
+{
+  // perform dump if its next_dump = current ntimestep
+  //   but not if it was already written on this step
+  // set next_dump and also next_time_dump for mode_dump = 1
+  // set next_dump_any to smallest next_dump
+  // wrap step dumps that invoke computes or do variable eval with clear/add
+  // NOTE:
+  //   not wrapping time dumps means that Integrate::ev_set()
+  //     needs to trigger all per-atom eng/virial computes
+  //     on a timestep where any time dump will be output
+  //   could wrap time dumps as well, if timestep size did not vary
+  //   if wrap when timestep size varies frequently,
+  //     then can do many unneeded addstep() --> inefficient
+  //   hard to know if timestep varies, since run every could change it
+  //   can't remove an uneeded addstep from a compute, b/c don't know
+  //     what other command may have added it
 
-   if (next_dump_any == ntimestep) {
-     next_dump_any = next_time_dump_any = MAXBIGINT;
+  if (next_dump_any == ntimestep) {
+    next_dump_any = next_time_dump_any = MAXBIGINT;
 
-     for (int idump = 0; idump < ndump; idump++) {
+    for (int idump = 0; idump < ndump; idump++) {
 
-       if (next_dump[idump] == ntimestep) {
-         if (last_dump[idump] == ntimestep) continue;
+      if (next_dump[idump] == ntimestep) {
+        if (last_dump[idump] == ntimestep) continue;
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->clearstep_compute();
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->clearstep_compute();
 
-         // perform dump
-         // reset next_dump and next_time_dump, 1 arg for write()
+        // perform dump
+        // set next_dump and next_time_dump
 
-         dump[idump]->write();
-         last_dump[idump] = ntimestep;
-         calculate_next_dump(WRITE,idump,ntimestep);
+        dump[idump]->write();
+        last_dump[idump] = ntimestep;
+        calculate_next_dump(WRITE,idump,ntimestep);
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->addstep_compute(next_dump[idump]);
-       }
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->addstep_compute(next_dump[idump]);
+      }
 
-       if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
-         next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
-       next_dump_any = MIN(next_dump_any,next_dump[idump]);
-     }
-   }
+      if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
+        next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
+      next_dump_any = MIN(next_dump_any,next_dump[idump]);
+    }
+  }
 
-   // next_restart does not force output on last step of run
-   // for toggle = 0, replace "*" with current timestep in restart filename
-   // next restart variable may invoke computes so wrap with clear/add
+  // next_restart does not force output on last step of run
+  // for toggle = 0, replace "*" with current timestep in restart filename
+  // next restart variable may invoke computes so wrap with clear/add
 
-   if (next_restart == ntimestep) {
-     if (next_restart_single == ntimestep) {
+  if (next_restart == ntimestep) {
+    if (next_restart_single == ntimestep) {
+      std::string file = restart1;
+      std::size_t found = file.find('*');
+      if (found != std::string::npos)
+        file.replace(found,1,fmt::format("{}",update->ntimestep));
 
-       std::string file = restart1;
-       std::size_t found = file.find('*');
-       if (found != std::string::npos)
-         file.replace(found,1,fmt::format("{}",update->ntimestep));
+      if (last_restart != ntimestep) restart->write(file);
 
-       if (last_restart != ntimestep) restart->write(file);
+      if (restart_every_single) next_restart_single += restart_every_single;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+        modify->addstep_compute(next_restart_single);
+      }
+    }
 
-       if (restart_every_single) next_restart_single += restart_every_single;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-         modify->addstep_compute(next_restart_single);
-       }
-     }
-     if (next_restart_double == ntimestep) {
-       if (last_restart != ntimestep) {
-         if (restart_toggle == 0) {
-           restart->write(restart2a);
-           restart_toggle = 1;
-         } else {
-           restart->write(restart2b);
-           restart_toggle = 0;
-         }
-       }
-       if (restart_every_double) next_restart_double += restart_every_double;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-         modify->addstep_compute(next_restart_double);
-       }
-     }
-     last_restart = ntimestep;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   }
+    if (next_restart_double == ntimestep) {
+      if (last_restart != ntimestep) {
+        if (restart_toggle == 0) {
+          restart->write(restart2a);
+          restart_toggle = 1;
+        } else {
+          restart->write(restart2b);
+          restart_toggle = 0;
+        }
+      }
 
-   // insure next_thermo forces output on last step of run
-   // thermo may invoke computes so wrap with clear/add
+      if (restart_every_double) next_restart_double += restart_every_double;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+        modify->addstep_compute(next_restart_double);
+      }
+    }
+    last_restart = ntimestep;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  }
 
-   if (next_thermo == ntimestep) {
-     modify->clearstep_compute();
-     if (last_thermo != ntimestep) thermo->compute(1);
-     last_thermo = ntimestep;
-     if (var_thermo) {
-       next_thermo = static_cast<bigint>
-         (input->variable->compute_equal(ivar_thermo));
-       if (next_thermo <= ntimestep)
-         error->all(FLERR,"Thermo every variable returned a bad timestep");
-     } else if (thermo_every) next_thermo += thermo_every;
-     else next_thermo = update->laststep;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   }
+  // insure next_thermo forces output on last step of run
+  // thermo may invoke computes so wrap with clear/add
 
-   // next = next timestep any output will be done
+  if (next_thermo == ntimestep) {
+    modify->clearstep_compute();
+    if (last_thermo != ntimestep) thermo->compute(1);
+    last_thermo = ntimestep;
+    if (var_thermo) {
+      next_thermo = static_cast<bigint>
+        (input->variable->compute_equal(ivar_thermo));
+      if (next_thermo <= ntimestep)
+        error->all(FLERR,"Thermo every variable returned a bad timestep");
+    } else if (thermo_every) next_thermo += thermo_every;
+    else next_thermo = update->laststep;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  }
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  // next = next timestep any output will be done
 
- /* ----------------------------------------------------------------------
-    force a snapshot to be written for all dumps
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- void Output::write_dump(bigint ntimestep)
- {
-   for (int idump = 0; idump < ndump; idump++) {
-     dump[idump]->write();
-     last_dump[idump] = ntimestep;
-   }
- }
+/* ----------------------------------------------------------------------
+   force a snapshot to be written for all dumps
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- /* ----------------------------------------------------------------------
-    calculate when next dump occurs for Dump instance idump
-    operates in one of two modes, based on mode_dump flag
-    for timestep mode, set next_dump
-    for simulation time mode, set next_time_dump and next_dump
-    which flag depends on caller
-      SETUP = from setup() at start of run
-      WRITE = from write() during run each time a dump file is written
-      RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
- ------------------------------------------------------------------------- */
+void Output::write_dump(bigint ntimestep)
+{
+  for (int idump = 0; idump < ndump; idump++) {
+    dump[idump]->write();
+    last_dump[idump] = ntimestep;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate when next dump occurs for Dump instance idump
+   operates in one of two modes, based on mode_dump flag
+   for timestep mode, set next_dump
+   for simulation time mode, set next_time_dump and next_dump
+   which flag depends on caller
+   SETUP = from setup() at start of run
+   WRITE = from write() during run each time a dump file is written
+   RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
+------------------------------------------------------------------------- */
 
 void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
- {
-   // dump mode is by timestep
-   // just set next_dump
+{
+  // dump mode is by timestep
+  // just set next_dump
 
-   if (mode_dump[idump] == 0) {
+  if (mode_dump[idump] == 0) {
 
-     if (every_dump[idump]) {
+    if (every_dump[idump]) {
 
-       // which = SETUP: nextdump = next multiple of every_dump
-       // which = WRITE: increment nextdump by every_dump
+      // which = SETUP: next_dump = next multiple of every_dump
+      // which = WRITE: increment next_dump by every_dump
+      //                current step is already multiple of every_dump
 
-       if (which == SETUP)
-         next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
-       else if (which == WRITE)
-         next_dump[idump] += every_dump[idump];
+      if (which == SETUP)
+        next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
+      else if (which == WRITE)
+        next_dump[idump] += every_dump[idump];
 
-     } else {
-       next_dump[idump] = static_cast<bigint>
-         (input->variable->compute_equal(ivar_dump[idump]));
-       if (next_dump[idump] <= ntimestep)
-         error->all(FLERR,"Dump every variable returned a bad timestep");
-     }
+    } else {
+      next_dump[idump] = static_cast<bigint>
+        (input->variable->compute_equal(ivar_dump[idump]));
+      if (next_dump[idump] <= ntimestep)
+        error->all(FLERR,"Dump every variable returned a bad timestep");
+    }
 
-   // dump mode is by simulation time
-   // set next_time_dump and next_dump
+    // dump mode is by simulation time
+    // set next_time_dump and next_dump
 
-   } else {
+  } else {
 
-     bigint nextdump;
-     double nexttime;
-     double tcurrent = update->atime +
-       (ntimestep - update->atimestep) * update->dt;
+    bigint nextdump;
+    double nexttime;
+    double tcurrent = update->atime +
+      (ntimestep - update->atimestep) * update->dt;
 
-     if (every_time_dump[idump] > 0.0) {
+    if (every_time_dump[idump] > 0.0) {
 
-       // which = SETUP: nexttime = next multiple of every_time_dump
-       // which = WRITE: increment nexttime by every_time_dump
-       // which = RESET_DT: no change to previous nexttime (only timestep has changed)
+      // which = SETUP: nexttime = next multiple of every_time_dump
+      // which = WRITE: increment nexttime by every_time_dump
+      // which = RESET_DT: no change to previous nexttime (only timestep has changed)
 
-       switch (which) {
-       case SETUP:
-         nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
-           every_time_dump[idump] + every_time_dump[idump];
-         break;
+      switch (which) {
+      case SETUP:
+        nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
+          every_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case WRITE:
-         nexttime = next_time_dump[idump] + every_time_dump[idump];
-         break;
+      case WRITE:
+        nexttime = next_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case RESET_DT:
-         nexttime = next_time_dump[idump];
-         break;
+      case RESET_DT:
+        nexttime = next_time_dump[idump];
+        break;
 
-       default:
-         nexttime = 0;
-         error->all(FLERR,"Unexpected argument to calculate_next_dump");
-       }
+      default:
+        nexttime = 0;
+        error->all(FLERR,"Unexpected argument to calculate_next_dump");
+      }
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
 
-       // if delta is too small to reach next timestep, use multiple of delta
+      // if delta is too small to reach next timestep, use multiple of delta
 
-       if (nextdump == ntimestep) {
-         double tnext = update->atime +
-           (ntimestep+1 - update->atimestep) * update->dt;
-         int multiple = static_cast<int>
-           ((tnext - nexttime) / every_time_dump[idump]);
-         nexttime = nexttime + (multiple+1)*every_time_dump[idump];
-         nextdump = ntimestep +
-           static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       }
+      if (nextdump == ntimestep) {
+        double tnext = update->atime +
+          (ntimestep+1 - update->atimestep) * update->dt;
+        int multiple = static_cast<int>
+          ((tnext - nexttime) / every_time_dump[idump]);
+        nexttime = nexttime + (multiple+1)*every_time_dump[idump];
+        nextdump = ntimestep +
+          static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      }
 
-     } else {
+    } else {
 
-       // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
-       // unless next_time_dump < 0.0, which means variable never yet evaluated
+      // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
+      // unless next_time_dump < 0.0, which means variable never yet evaluated
 
-       if (which < RESET_DT || next_time_dump[idump] < 0.0) {
-         nexttime = input->variable->compute_equal(ivar_dump[idump]);
-       } else
-         nexttime = next_time_dump[idump];
+      if (which < RESET_DT || next_time_dump[idump] < 0.0) {
+        nexttime = input->variable->compute_equal(ivar_dump[idump]);
+      } else
+        nexttime = next_time_dump[idump];
 
-       if (nexttime <= tcurrent)
-         error->all(FLERR,"Dump every/time variable returned a bad time");
+      if (nexttime <= tcurrent)
+        error->all(FLERR,"Dump every/time variable returned a bad time");
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       if (nextdump <= ntimestep)
-         error->all(FLERR,"Dump every/time variable too small for next timestep");
-     }
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      if (nextdump <= ntimestep)
+        error->all(FLERR,"Dump every/time variable too small for next timestep");
+    }
 
-     next_time_dump[idump] = nexttime;
-     next_dump[idump] = nextdump;
-   }
- }
+    next_time_dump[idump] = nexttime;
+    next_dump[idump] = nextdump;
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -589,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep)
   return nowflag;
 }
 
- /* ----------------------------------------------------------------------
-    force restart file(s) to be written
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   force restart file(s) to be written
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- void Output::write_restart(bigint ntimestep)
- {
-   if (restart_flag_single) {
-     std::string file = restart1;
-     std::size_t found = file.find('*');
-     if (found != std::string::npos)
-       file.replace(found,1,fmt::format("{}",update->ntimestep));
-     restart->write(file);
-   }
+void Output::write_restart(bigint ntimestep)
+{
+  if (restart_flag_single) {
+    std::string file = restart1;
+    std::size_t found = file.find('*');
+    if (found != std::string::npos)
+      file.replace(found,1,fmt::format("{}",update->ntimestep));
+    restart->write(file);
+  }
 
-   if (restart_flag_double) {
-     if (restart_toggle == 0) {
-       restart->write(restart2a);
-       restart_toggle = 1;
-     } else {
-       restart->write(restart2b);
-       restart_toggle = 0;
-     }
-   }
+  if (restart_flag_double) {
+    if (restart_toggle == 0) {
+      restart->write(restart2a);
+      restart_toggle = 1;
+    } else {
+      restart->write(restart2b);
+      restart_toggle = 0;
+    }
+  }
 
-   last_restart = ntimestep;
- }
+  last_restart = ntimestep;
+}
 
- /* ----------------------------------------------------------------------
-    timestep is being changed, called by update->reset_timestep()
-    for dumps, require that no dump is "active"
-      meaning that a snapshot has already been output
-    reset next output values for restart and thermo
-    reset to smallest value >= new timestep
-    if next timestep set by variable evaluation,
-      eval for ntimestep-1, so current ntimestep can be returned if needed
-      no guarantee that variable can be evaluated for ntimestep-1
-      e.g. if it depends on computes, but live with that rare case for now
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   timestep is being changed, called by update->reset_timestep()
+   for dumps, require that no dump is "active"
+   meaning that a snapshot has already been output
+   reset next output values for restart and thermo
+   reset to smallest value >= new timestep
+   if next timestep set by variable evaluation,
+   eval for ntimestep-1, so current ntimestep can be returned if needed
+   no guarantee that variable can be evaluated for ntimestep-1
+   e.g. if it depends on computes, but live with that rare case for now
+------------------------------------------------------------------------- */
 
- void Output::reset_timestep(bigint ntimestep)
- {
-   next_dump_any = MAXBIGINT;
-   for (int idump = 0; idump < ndump; idump++)
-     if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
-       error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
+void Output::reset_timestep(bigint ntimestep)
+{
+  next_dump_any = MAXBIGINT;
+  for (int idump = 0; idump < ndump; idump++)
+    if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
+      error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
 
-   if (restart_flag_single) {
-     if (restart_every_single) {
-       next_restart_single =
-         (ntimestep/restart_every_single)*restart_every_single;
-       if (next_restart_single < ntimestep)
-         next_restart_single += restart_every_single;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_single));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_single = nextrestart;
-       modify->addstep_compute(next_restart_single);
-     }
-   } else next_restart_single = update->laststep + 1;
+  if (restart_flag_single) {
+    if (restart_every_single) {
+      next_restart_single =
+        (ntimestep/restart_every_single)*restart_every_single;
+      if (next_restart_single < ntimestep)
+        next_restart_single += restart_every_single;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_single));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_single = nextrestart;
+      modify->addstep_compute(next_restart_single);
+    }
+  } else next_restart_single = update->laststep + 1;
 
-   if (restart_flag_double) {
-     if (restart_every_double) {
-       next_restart_double =
-         (ntimestep/restart_every_double)*restart_every_double;
-       if (next_restart_double < ntimestep)
-         next_restart_double += restart_every_double;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_double));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_double = nextrestart;
-       modify->addstep_compute(next_restart_double);
-     }
-   } else next_restart_double = update->laststep + 1;
+  if (restart_flag_double) {
+    if (restart_every_double) {
+      next_restart_double =
+        (ntimestep/restart_every_double)*restart_every_double;
+      if (next_restart_double < ntimestep)
+        next_restart_double += restart_every_double;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_double));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_double = nextrestart;
+      modify->addstep_compute(next_restart_double);
+    }
+  } else next_restart_double = update->laststep + 1;
 
-   next_restart = MIN(next_restart_single,next_restart_double);
+  next_restart = MIN(next_restart_single,next_restart_double);
 
-   if (var_thermo) {
-     modify->clearstep_compute();
-     update->ntimestep--;
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo < ntimestep)
-       error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
-     update->ntimestep++;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every;
-     if (next_thermo < ntimestep) next_thermo += thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    modify->clearstep_compute();
+    update->ntimestep--;
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo < ntimestep)
+      error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
+    update->ntimestep++;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every;
+    if (next_thermo < ntimestep) next_thermo += thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
 /* ----------------------------------------------------------------------
    timestep size is being changed
@@ -728,7 +728,6 @@ void Output::reset_dt()
   next = MIN(next,next_thermo);
 }
 
-
 /* ----------------------------------------------------------------------
    add a Dump to list of Dumps
 ------------------------------------------------------------------------- */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 8c7782bc4f..a326f0d80c 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -25,6 +25,7 @@ PairStyle(hybrid,PairHybrid);
 namespace LAMMPS_NS {
 
 class PairHybrid : public Pair {
+  friend class AtomVecDielectric;
   friend class ComputeSpin;
   friend class FixGPU;
   friend class FixIntel;
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7f6c153ef6..64c409f0bb 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,6 +30,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -48,11 +48,12 @@ using namespace LAMMPS_NS;
 static constexpr int MAXLINE = 256;
 static constexpr double LB_FACTOR = 1.1;
 static constexpr int CHUNK = 1024;
-static constexpr int DELTA = 4;    // must be 2 or larger
-static constexpr int MAXBODY = 32; // max # of lines in one body
+static constexpr int DELTA = 4;       // must be 2 or larger
+static constexpr int MAXBODY = 32;    // max # of lines in one body
 
 // customize for new sections
 
+// clang-format off
 static std::unordered_set<std::string> section_keywords = {
   "Atoms", "Velocities", "Ellipsoids", "Lines", "Triangles", "Bodies",
   "Bonds", "Angles", "Dihedrals", "Impropers",
@@ -60,7 +61,9 @@ static std::unordered_set<std::string> section_keywords = {
   "Dihedral Coeffs", "Improper Coeffs",
   "BondBond Coeffs", "BondAngle Coeffs", "MiddleBondTorsion Coeffs",
   "EndBondTorsion Coeffs", "AngleTorsion Coeffs",
-  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs"
+  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs",
+  "Atom Type Labels", "Bond Type Labels", "Angle Type Labels",
+  "Dihedral Type Labels", "Improper Type Labels"
 };
 
 // function to check whether a string is a known data section name
@@ -71,30 +74,26 @@ bool ReadData::is_data_section(const std::string &keyword)
   return section_keywords.count(keyword) > 0;
 }
 
-
-// clang-format off
-enum{NONE,APPEND,VALUE,MERGE};
+enum{NONE, APPEND, VALUE, MERGE};
 
 // pair style suffixes to ignore
 // when matching Pair Coeffs comment to currently-defined pair style
 
-static const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
-                                 "/coul/cut","/coul/long","/coul/msm",
-                                 "/coul/dsf","/coul/debye","/coul/charmm",
-                                 nullptr};
+static const char *suffixes[] = {"/cuda", "/gpu", "/opt", "/omp", "/kk", "/coul/cut", "/coul/long",
+                                 "/coul/msm", "/coul/dsf", "/coul/debye", "/coul/charmm", nullptr};
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper" };
+
+// clang-format on
 /* ---------------------------------------------------------------------- */
-
-ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
+ReadData::ReadData(LAMMPS *_lmp) : Command(_lmp), fp(nullptr), coeffarg(nullptr), lmap(nullptr)
 {
-  MPI_Comm_rank(world,&me);
+  MPI_Comm_rank(world, &me);
   line = new char[MAXLINE];
   keyword = new char[MAXLINE];
   style = new char[MAXLINE];
-  buffer = new char[CHUNK*MAXLINE];
+  buffer = new char[CHUNK * MAXLINE];
   ncoeffarg = maxcoeffarg = 0;
-  coeffarg = nullptr;
-  fp = nullptr;
 
   // customize for new sections
   // pointers to atom styles that store bonus info
@@ -126,13 +125,17 @@ ReadData::~ReadData()
   memory->sfree(fix_index);
   memory->sfree(fix_header);
   memory->sfree(fix_section);
+
+  delete lmap;
 }
 
+// clang format off
+
 /* ---------------------------------------------------------------------- */
 
 void ReadData::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal read_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "read_data", error);
 
   MPI_Barrier(world);
   double time1 = platform::walltime();
@@ -142,11 +145,12 @@ void ReadData::command(int narg, char **arg)
   addflag = NONE;
   coeffflag = 1;
   id_offset = mol_offset = 0;
-  offsetflag = shiftflag = 0;
+  offsetflag = shiftflag = settypeflag = 0;
+  tlabelflag = blabelflag = alabelflag = dlabelflag = ilabelflag = 0;
   toffset = boffset = aoffset = doffset = ioffset = 0;
   shift[0] = shift[1] = shift[2] = 0.0;
-  extra_atom_types = extra_bond_types = extra_angle_types =
-    extra_dihedral_types = extra_improper_types = 0;
+  extra_atom_types = extra_bond_types = extra_angle_types = extra_dihedral_types =
+      extra_improper_types = 0;
 
   groupbit = 0;
 
@@ -157,176 +161,204 @@ void ReadData::command(int narg, char **arg)
 
   int iarg = 1;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
-      else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
+    if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data add", error);
+      if (strcmp(arg[iarg + 1], "append") == 0)
+        addflag = APPEND;
+      else if (strcmp(arg[iarg + 1], "merge") == 0)
+        addflag = MERGE;
       else {
-        if (atom->molecule_flag && (iarg+3 > narg))
-          error->all(FLERR,"Illegal read_data command");
+        if (atom->molecule_flag && (iarg + 3 > narg))
+           utils::missing_cmd_args(FLERR, "read_data add", error);
         addflag = VALUE;
-        bigint offset = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
+        bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
         if (offset > MAXTAGINT)
-          error->all(FLERR,"Read data add atomID offset is too big");
+          error->all(FLERR, "Read data add atomID offset {} is too big", offset);
         id_offset = offset;
 
         if (atom->molecule_flag) {
-          offset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
+          offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp);
           if (offset > MAXTAGINT)
-            error->all(FLERR,"Read data add molID offset is too big");
+            error->all(FLERR, "Read data add molID offset {} is too big", offset);
           mol_offset = offset;
           iarg++;
         }
       }
       iarg += 2;
-    } else if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "read_data offset", error);
       offsetflag = 1;
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal read_data command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal read_data offset value(s)");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "shift") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data shift", error);
       shiftflag = 1;
-      shift[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      shift[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      shift[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
+      shift[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      shift[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      shift[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
       if (domain->dimension == 2 && shift[2] != 0.0)
-        error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
+        error->all(FLERR, "Non-zero read_data shift z value for 2d simulation not allowed");
       iarg += 4;
-    } else if (strcmp(arg[iarg],"nocoeff") == 0) {
+    } else if (strcmp(arg[iarg], "nocoeff") == 0) {
       coeffflag = 0;
-      iarg ++;
-    } else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      extra_atom_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_atom_types < 0) error->all(FLERR,"Illegal read_data command");
+      iarg++;
+    } else if (strcmp(arg[iarg], "extra/atom/types") == 0) {
+      if (iarg + 2 > narg)  utils::missing_cmd_args(FLERR, "read_data extra/atom/types", error);
+      extra_atom_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_atom_types < 0)
+        error->all(FLERR, "Illegal read_data extra/atom/types value {}", extra_atom_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/types", error);
       if (!atom->avec->bonds_allow)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      extra_bond_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_bond_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      extra_bond_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_bond_types < 0)
+        error->all(FLERR, "Illegal read_data extra/bond/types value {}", extra_bond_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/types", error);
       if (!atom->avec->angles_allow)
-        error->all(FLERR,"No angles allowed with this atom style");
-      extra_angle_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_angle_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      extra_angle_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_angle_types < 0)
+        error->all(FLERR, "Illegal read_data extra/angle/types value {}", extra_angle_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      extra_dihedral_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      extra_dihedral_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_dihedral_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/types value {}", extra_dihedral_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      extra_improper_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      extra_improper_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_improper_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/types value {}", extra_improper_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      atom->extra_bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_bond_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/bond/per/atom value {}",
+                   atom->extra_bond_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No angles allowed with this atom style");
-      atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      atom->extra_angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_angle_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/angle/per/atom value {}",
+                   atom->extra_angle_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      atom->extra_dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_dihedral_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/per/atom value {}",
+                   atom->extra_dihedral_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      atom->extra_improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_improper_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/per/atom value {}",
+                   atom->extra_improper_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/special/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonded interactions allowed with this atom style");
-      force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonded interactions allowed with atom style {}", atom->get_style());
+      force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (force->special_extra < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/special/per/atom value {}", force->special_extra);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      int igroup = group->find_or_create(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "group") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data group", error);
+      int igroup = group->find_or_create(arg[iarg + 1]);
       groupbit = group->bitmask[igroup];
       iarg += 2;
-    } else if (strcmp(arg[iarg],"fix") == 0) {
-      if (iarg+4 > narg)
-        error->all(FLERR,"Illegal read_data command");
-      fix_index = (Fix **)memory->srealloc(fix_index,(nfix+1)*sizeof(Fix *),"read_data:fix_index");
-      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),"read_data:fix_header");
-      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),"read_data:fix_section");
-      if (is_data_section(arg[iarg+3]))
-        error->all(FLERR,"Custom data section name {} for fix {} collides with existing data section",arg[iarg+3],arg[iarg+1]);
-      fix_index[nfix] = modify->get_fix_by_id(arg[iarg+1]);
-      if (!fix_index[nfix]) error->all(FLERR,"Fix ID {} for read_data does not exist",arg[iarg+1]);
-      if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
-      else fix_header[nfix] = utils::strdup(arg[iarg+2]);
-      if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]);
-      else fix_section[nfix] = utils::strdup(arg[iarg+3]);
+    } else if (strcmp(arg[iarg], "fix") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data fix", error);
+      fix_index =
+          (Fix **) memory->srealloc(fix_index, (nfix + 1) * sizeof(Fix *), "read_data:fix_index");
+      fix_header = (char **) memory->srealloc(fix_header, (nfix + 1) * sizeof(char *),
+                                              "read_data:fix_header");
+      fix_section = (char **) memory->srealloc(fix_section, (nfix + 1) * sizeof(char *),
+                                               "read_data:fix_section");
+      if (is_data_section(arg[iarg + 3]))
+        error->all(FLERR,
+                   "Custom data section name {} for fix {} collides with existing data section",
+                   arg[iarg + 3], arg[iarg + 1]);
+      fix_index[nfix] = modify->get_fix_by_id(arg[iarg + 1]);
+      if (!fix_index[nfix])
+        error->all(FLERR, "Fix ID {} for read_data does not exist", arg[iarg + 1]);
+      if (strcmp(arg[iarg + 2], "NULL") == 0)
+        fix_header[nfix] = nullptr;
+      else
+        fix_header[nfix] = utils::strdup(arg[iarg + 2]);
+      if (strcmp(arg[iarg + 3], "NULL") == 0)
+        fix_section[nfix] = utils::strdup(arg[iarg + 1]);
+      else
+        fix_section[nfix] = utils::strdup(arg[iarg + 3]);
       nfix++;
       iarg += 4;
 
-    } else error->all(FLERR,"Illegal read_data command");
+    } else
+      error->all(FLERR, "Unknown read_data keyword {}", arg[iarg]);
   }
 
   // error checks
 
   if ((domain->dimension == 2) && (domain->zperiodic == 0))
-    error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
-  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style,"^msm"))
-    error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
-                    "not compatible with a MSM KSpace style");
+    error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension");
+  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style, "^msm"))
+    error->all(FLERR,
+               "Reading a data file with shrinkwrap boundaries is "
+               "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR,"Cannot read_data without add keyword after simulation box is defined");
+    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined");
   if (!domain->box_exist && addflag)
-    error->all(FLERR,"Cannot use read_data add before simulation box is defined");
-  if (offsetflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data offset without add flag");
+    error->all(FLERR, "Cannot use read_data add before simulation box is defined");
+  if (offsetflag) {
+    if (addflag == NONE) {
+      error->all(FLERR, "Cannot use read_data offset without add keyword");
+    } else {
+      if (atom->labelmapflag) {
+        if (comm->me == 0)
+          error->warning(FLERR, "Using read_data offset with a labelmap. Offsets will be only "
+                         "applied to numeric types and not to type labels");
+      }
+    }
+  }
   if (shiftflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data shift without add flag");
+    error->all(FLERR, "Cannot use read_data shift without add keyword");
   if (addflag != NONE &&
-      (extra_atom_types || extra_bond_types || extra_angle_types ||
-       extra_dihedral_types || extra_improper_types))
-    error->all(FLERR,"Cannot use read_data extra with add flag");
+      (extra_atom_types || extra_bond_types || extra_angle_types || extra_dihedral_types ||
+       extra_improper_types))
+    error->all(FLERR, "Cannot use any read_data extra/*/types keyword with add keyword");
 
   // check if data file is available and readable
 
   if (!platform::file_is_readable(arg[0]))
-    error->all(FLERR,fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
+    error->all(FLERR, fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
 
   // reset so we can warn about reset image flags exactly once per data file
 
@@ -346,11 +378,11 @@ void ReadData::command(int narg, char **arg)
     tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
     tagint maxid = 0, maxmol = 0;
-    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]);
+    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid, tag[i]);
     if (atom->molecule_flag)
-      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
-    MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
-    MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol, molecule[i]);
+    MPI_Allreduce(&maxid, &id_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
+    MPI_Allreduce(&maxmol, &mol_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
   }
 
   // set up pointer to hold original styles while we replace them with "zero"
@@ -377,37 +409,37 @@ void ReadData::command(int narg, char **arg)
     saved_pair_style = force->pair_style;
     force->pair = nullptr;
     force->pair_style = nullptr;
-    force->create_pair("zero",0);
-    if (force->pair) force->pair->settings(2,coeffs);
+    force->create_pair("zero", 0);
+    if (force->pair) force->pair->settings(2, coeffs);
 
     coeffs[0] = coeffs[1];
     saved_bond = force->bond;
     saved_bond_style = force->bond_style;
     force->bond = nullptr;
     force->bond_style = nullptr;
-    force->create_bond("zero",0);
-    if (force->bond) force->bond->settings(1,coeffs);
+    force->create_bond("zero", 0);
+    if (force->bond) force->bond->settings(1, coeffs);
 
     saved_angle = force->angle;
     saved_angle_style = force->angle_style;
     force->angle = nullptr;
     force->angle_style = nullptr;
-    force->create_angle("zero",0);
-    if (force->angle) force->angle->settings(1,coeffs);
+    force->create_angle("zero", 0);
+    if (force->angle) force->angle->settings(1, coeffs);
 
     saved_dihedral = force->dihedral;
     saved_dihedral_style = force->dihedral_style;
     force->dihedral = nullptr;
     force->dihedral_style = nullptr;
-    force->create_dihedral("zero",0);
-    if (force->dihedral) force->dihedral->settings(1,coeffs);
+    force->create_dihedral("zero", 0);
+    if (force->dihedral) force->dihedral->settings(1, coeffs);
 
     saved_improper = force->improper;
     saved_improper_style = force->improper_style;
     force->improper = nullptr;
     force->improper_style = nullptr;
-    force->create_improper("zero",0);
-    if (force->improper) force->improper->settings(1,coeffs);
+    force->create_improper("zero", 0);
+    if (force->improper) force->improper->settings(1, coeffs);
 
     saved_kspace = force->kspace;
     saved_kspace_style = force->kspace_style;
@@ -423,9 +455,9 @@ void ReadData::command(int narg, char **arg)
 
   // flags for this data file
 
-  int atomflag,topoflag;
-  int bondflag,angleflag,dihedralflag,improperflag;
-  int ellipsoidflag,lineflag,triflag,bodyflag;
+  int atomflag, topoflag;
+  int bondflag, angleflag, dihedralflag, improperflag;
+  int ellipsoidflag, lineflag, triflag, bodyflag;
 
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
@@ -451,9 +483,10 @@ void ReadData::command(int narg, char **arg)
     // open file on proc 0
 
     if (me == 0) {
-      if (firstpass) utils::logmesg(lmp,"Reading data file ...\n");
+      if (firstpass) utils::logmesg(lmp, "Reading data file ...\n");
       open(arg[0]);
-    } else fp = nullptr;
+    } else
+      fp = nullptr;
 
     // read header info
 
@@ -472,8 +505,10 @@ void ReadData::command(int narg, char **arg)
       atom->improper_per_atom = atom->extra_improper_per_atom;
 
       int n;
-      if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
-      else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
+      if (comm->nprocs == 1)
+        n = static_cast<int>(atom->natoms);
+      else
+        n = static_cast<int>(LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
       atom->deallocate_topology();
@@ -482,16 +517,21 @@ void ReadData::command(int narg, char **arg)
 
       bigint nbig = n;
       nbig = atom->avec->roundup(nbig);
-      n = static_cast<int> (nbig);
+      n = static_cast<int>(nbig);
       atom->avec->grow(n);
 
-      domain->boxlo[0] = boxlo[0]; domain->boxhi[0] = boxhi[0];
-      domain->boxlo[1] = boxlo[1]; domain->boxhi[1] = boxhi[1];
-      domain->boxlo[2] = boxlo[2]; domain->boxhi[2] = boxhi[2];
+      domain->boxlo[0] = boxlo[0];
+      domain->boxhi[0] = boxhi[0];
+      domain->boxlo[1] = boxlo[1];
+      domain->boxhi[1] = boxhi[1];
+      domain->boxlo[2] = boxlo[2];
+      domain->boxhi[2] = boxhi[2];
 
       if (triclinic) {
         domain->triclinic = 1;
-        domain->xy = xy; domain->xz = xz; domain->yz = yz;
+        domain->xy = xy;
+        domain->xz = xz;
+        domain->yz = yz;
       }
 
       domain->print_box("  ");
@@ -505,12 +545,12 @@ void ReadData::command(int narg, char **arg)
     // only done if firstpass and not first data file
 
     if (firstpass && addflag != NONE) {
-      domain->boxlo[0] = MIN(domain->boxlo[0],boxlo[0]+shift[0]);
-      domain->boxhi[0] = MAX(domain->boxhi[0],boxhi[0]+shift[0]);
-      domain->boxlo[1] = MIN(domain->boxlo[1],boxlo[1]+shift[1]);
-      domain->boxhi[1] = MAX(domain->boxhi[1],boxhi[1]+shift[1]);
-      domain->boxlo[2] = MIN(domain->boxlo[2],boxlo[2]+shift[2]);
-      domain->boxhi[2] = MAX(domain->boxhi[2],boxhi[2]+shift[2]);
+      domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
+      domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]);
+      domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]);
+      domain->boxhi[1] = MAX(domain->boxhi[1], boxhi[1] + shift[1]);
+      domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
+      domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
 
       // NOTE: not sure what to do about tilt value in subsequent data files
       //if (triclinic) {
@@ -524,244 +564,338 @@ void ReadData::command(int narg, char **arg)
       domain->set_local_box();
     }
 
+    // allocate space for type label map
+
+    if (firstpass) {
+      delete lmap;
+      lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
+    }
+
     // customize for new sections
     // read rest of file in free format
 
     while (strlen(keyword)) {
 
-      if (strcmp(keyword,"Atoms") == 0) {
+      if (strcmp(keyword, "Atoms") == 0) {
         atomflag = 1;
         if (firstpass) {
-          if (me == 0 && !style_match(style,atom->atom_style))
-            error->warning(FLERR,"Atom style in data file differs "
-                           "from currently defined atom style");
+          if (me == 0 && !style_match(style, atom->atom_style))
+            error->warning(FLERR,
+                           "Atom style in data file differs from currently defined atom style");
           atoms();
-        } else skip_lines(natoms);
+        } else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Velocities") == 0) {
-        if (atomflag == 0)
-          error->all(FLERR,"Must read Atoms before Velocities");
-        if (firstpass) velocities();
-        else skip_lines(natoms);
+      } else if (strcmp(keyword, "Velocities") == 0) {
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Velocities");
+        if (firstpass)
+          velocities();
+        else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Bonds") == 0) {
+      } else if (strcmp(keyword, "Bonds") == 0) {
         topoflag = bondflag = 1;
-        if (nbonds == 0) error->all(FLERR,"Invalid data file section: Bonds");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bonds");
+        if (nbonds == 0) error->all(FLERR, "Invalid data file section: Bonds");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bonds");
         bonds(firstpass);
 
-      } else if (strcmp(keyword,"Angles") == 0) {
+      } else if (strcmp(keyword, "Angles") == 0) {
         topoflag = angleflag = 1;
-        if (nangles == 0) error->all(FLERR,"Invalid data file section: Angles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Angles");
+        if (nangles == 0) error->all(FLERR, "Invalid data file section: Angles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Angles");
         angles(firstpass);
 
-      } else if (strcmp(keyword,"Dihedrals") == 0) {
+      } else if (strcmp(keyword, "Dihedrals") == 0) {
         topoflag = dihedralflag = 1;
-        if (ndihedrals == 0) error->all(FLERR,"Invalid data file section: Dihedrals");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Dihedrals");
+        if (ndihedrals == 0) error->all(FLERR, "Invalid data file section: Dihedrals");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Dihedrals");
         dihedrals(firstpass);
 
-      } else if (strcmp(keyword,"Impropers") == 0) {
+      } else if (strcmp(keyword, "Impropers") == 0) {
         topoflag = improperflag = 1;
-        if (nimpropers == 0) error->all(FLERR,"Invalid data file section: Impropers");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Impropers");
+        if (nimpropers == 0) error->all(FLERR, "Invalid data file section: Impropers");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Impropers");
         impropers(firstpass);
 
-      } else if (strcmp(keyword,"Ellipsoids") == 0) {
+      } else if (strcmp(keyword, "Ellipsoids") == 0) {
         ellipsoidflag = 1;
-        if (!avec_ellipsoid) error->all(FLERR,"Invalid data file section: Ellipsoids");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Ellipsoids");
+        if (!avec_ellipsoid) error->all(FLERR, "Invalid data file section: Ellipsoids");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Ellipsoids");
         if (firstpass)
-          bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids");
-        else skip_lines(nellipsoids);
+          bonus(nellipsoids, (AtomVec *) avec_ellipsoid, "ellipsoids");
+        else
+          skip_lines(nellipsoids);
 
-      } else if (strcmp(keyword,"Lines") == 0) {
+      } else if (strcmp(keyword, "Lines") == 0) {
         lineflag = 1;
-        if (!avec_line) error->all(FLERR,"Invalid data file section: Lines");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines");
-        if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines");
-        else skip_lines(nlines);
+        if (!avec_line) error->all(FLERR, "Invalid data file section: Lines");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Lines");
+        if (firstpass)
+          bonus(nlines, (AtomVec *) avec_line, "lines");
+        else
+          skip_lines(nlines);
 
-      } else if (strcmp(keyword,"Triangles") == 0) {
+      } else if (strcmp(keyword, "Triangles") == 0) {
         triflag = 1;
-        if (!avec_tri) error->all(FLERR,"Invalid data file section: Triangles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles");
-        if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles");
-        else skip_lines(ntris);
+        if (!avec_tri) error->all(FLERR, "Invalid data file section: Triangles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Triangles");
+        if (firstpass)
+          bonus(ntris, (AtomVec *) avec_tri, "triangles");
+        else
+          skip_lines(ntris);
 
-      } else if (strcmp(keyword,"Bodies") == 0) {
+      } else if (strcmp(keyword, "Bodies") == 0) {
         bodyflag = 1;
-        if (!avec_body)
-          error->all(FLERR,"Invalid data file section: Bodies");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bodies");
-        bodies(firstpass,(AtomVec *) avec_body);
+        if (!avec_body) error->all(FLERR, "Invalid data file section: Bodies");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bodies");
+        bodies(firstpass, (AtomVec *) avec_body);
 
-      } else if (strcmp(keyword,"Masses") == 0) {
-        if (firstpass) mass();
-        else skip_lines(ntypes);
-      } else if (strcmp(keyword,"Pair Coeffs") == 0) {
-        if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before Pair Coeffs");
+      } else if (strcmp(keyword, "Masses") == 0) {
+        if (firstpass)
+          mass();
+        else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "Pair Coeffs") == 0) {
+        if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
-                           "from currently defined pair style");
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs from currently defined pair style");
           paircoeffs();
-        } else skip_lines(ntypes);
-      } else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
+        } else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "PairIJ Coeffs") == 0) {
         if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
+          error->all(FLERR, "Must define pair_style before PairIJ Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs "
                            "from currently defined pair style");
           pairIJcoeffs();
-        } else skip_lines(ntypes*(ntypes+1)/2);
-      } else if (strcmp(keyword,"Bond Coeffs") == 0) {
+        } else
+          skip_lines(ntypes * (ntypes + 1) / 2);
+      } else if (strcmp(keyword, "Bond Coeffs") == 0) {
         if (atom->avec->bonds_allow == 0)
-          error->all(FLERR,"Invalid data file section: Bond Coeffs");
-        if (force->bond == nullptr)
-          error->all(FLERR,"Must define bond_style before Bond Coeffs");
+          error->all(FLERR, "Invalid data file section: Bond Coeffs");
+        if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->bond_style))
-            error->warning(FLERR,"Bond style in data file differs "
-                           "from currently defined bond style");
+          if (me == 0 && !style_match(style, force->bond_style))
+            error->warning(FLERR,
+                           "Bond style in data file differs from currently defined bond style");
           bondcoeffs();
-        } else skip_lines(nbondtypes);
-      } else if (strcmp(keyword,"Angle Coeffs") == 0) {
+        } else
+          skip_lines(nbondtypes);
+      } else if (strcmp(keyword, "Angle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: Angle Coeffs");
+          error->all(FLERR, "Invalid data file section: Angle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before Angle Coeffs");
+          error->all(FLERR, "Must define angle_style before Angle Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->angle_style))
-            error->warning(FLERR,"Angle style in data file differs "
-                           "from currently defined angle style");
+          if (me == 0 && !style_match(style, force->angle_style))
+            error->warning(FLERR,
+                           "Angle style in data file differs from currently defined angle style");
           anglecoeffs(0);
-        } else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
+        } else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "Dihedral Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: Dihedral Coeffs");
+          error->all(FLERR, "Invalid data file section: Dihedral Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before Dihedral Coeffs");
+          error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->dihedral_style))
-            error->warning(FLERR,"Dihedral style in data file differs "
+          if (me == 0 && !style_match(style, force->dihedral_style))
+            error->warning(FLERR,
+                           "Dihedral style in data file differs "
                            "from currently defined dihedral style");
           dihedralcoeffs(0);
-        } else skip_lines(ndihedraltypes);
-      } else if (strcmp(keyword,"Improper Coeffs") == 0) {
+        } else
+          skip_lines(ndihedraltypes);
+      } else if (strcmp(keyword, "Improper Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: Improper Coeffs");
+          error->all(FLERR, "Invalid data file section: Improper Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before Improper Coeffs");
+          error->all(FLERR, "Must define improper_style before Improper Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->improper_style))
-            error->warning(FLERR,"Improper style in data file differs "
+          if (me == 0 && !style_match(style, force->improper_style))
+            error->warning(FLERR,
+                           "Improper style in data file differs "
                            "from currently defined improper style");
           impropercoeffs(0);
-        } else skip_lines(nimpropertypes);
+        } else
+          skip_lines(nimpropertypes);
 
-      } else if (strcmp(keyword,"BondBond Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondBond Coeffs");
-        if (firstpass) anglecoeffs(1);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before BondBond Coeffs");
+        if (firstpass)
+          anglecoeffs(1);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondAngle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: BondAngle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
-        if (firstpass) anglecoeffs(2);
-        else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
+          error->all(FLERR, "Must define angle_style before BondAngle Coeffs");
+        if (firstpass)
+          anglecoeffs(2);
+        else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "UreyBradley Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
+          error->all(FLERR, "Invalid data file section: UreyBradley Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
-        if (firstpass) anglecoeffs(3);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before UreyBradley Coeffs");
+        if (firstpass)
+          anglecoeffs(3);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: MiddleBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: MiddleBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before MiddleBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(1);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before MiddleBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(1);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "EndBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: EndBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before EndBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(2);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before EndBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(2);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(3);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(3);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleAngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(4);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleAngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(4);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond13 Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond13 Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond13 Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before BondBond13 Coeffs");
-        if (firstpass) dihedralcoeffs(5);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before BondBond13 Coeffs");
+        if (firstpass)
+          dihedralcoeffs(5);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngle Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngle Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before AngleAngle Coeffs");
-        if (firstpass) impropercoeffs(1);
-        else skip_lines(nimpropertypes);
+          error->all(FLERR, "Must define improper_style before AngleAngle Coeffs");
+        if (firstpass)
+          impropercoeffs(1);
+        else
+          skip_lines(nimpropertypes);
 
-      // if specified fix matches, it processes section
+      } else if (strcmp(keyword, "Atom Type Labels") == 0) {
+        if (firstpass) {
+          if (atomflag == 1) error->all(FLERR, "Must read Atom Type Labels before Atoms");
+          tlabelflag = 1;
+          typelabels(Atom::ATOM);
+        } else
+          skip_lines(ntypes);
+
+      } else if (strcmp(keyword, "Bond Type Labels") == 0) {
+        if (nbondtypes) {
+          if (firstpass) {
+            if (bondflag == 1) error->all(FLERR, "Must read Bond Type Labels before Bonds");
+            blabelflag = 1;
+            typelabels(Atom::BOND);
+          } else
+            skip_lines(nbondtypes);
+        }
+
+      } else if (strcmp(keyword, "Angle Type Labels") == 0) {
+        if (nangletypes) {
+          if (firstpass) {
+            if (angleflag == 1) error->all(FLERR, "Must read Angle Type Labels before Angles");
+            alabelflag = 1;
+            typelabels(Atom::ANGLE);
+          } else
+            skip_lines(nangletypes);
+        }
+
+      } else if (strcmp(keyword, "Dihedral Type Labels") == 0) {
+        if (ndihedraltypes) {
+          if (firstpass) {
+            if (dihedralflag == 1)
+              error->all(FLERR, "Must read Dihedral Type Labels before Dihedrals");
+            dlabelflag = 1;
+            typelabels(Atom::DIHEDRAL);
+          } else
+            skip_lines(ndihedraltypes);
+        }
+
+      } else if (strcmp(keyword, "Improper Type Labels") == 0) {
+        if (nimpropertypes) {
+          if (firstpass) {
+            if (improperflag == 1)
+              error->all(FLERR, "Must read Improper Type Labels before Impropers");
+            ilabelflag = 1;
+            typelabels(Atom::IMPROPER);
+          } else
+            skip_lines(nimpropertypes);
+        }
+
+        // if specified fix matches, it processes section
 
       } else if (nfix) {
         int i;
         for (i = 0; i < nfix; i++)
-          if (strcmp(keyword,fix_section[i]) == 0) {
-            if (firstpass) fix(fix_index[i],keyword);
-            else skip_lines(fix_index[i]->read_data_skip_lines(keyword));
+          if (strcmp(keyword, fix_section[i]) == 0) {
+            if (firstpass)
+              fix(fix_index[i], keyword);
+            else
+              skip_lines(fix_index[i]->read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
-          error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+          error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
-      } else error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+      } else
+        error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
       parse_keyword(0);
     }
 
     // error if natoms > 0 yet no atoms were read
 
-    if (natoms > 0 && atomflag == 0)
-      error->all(FLERR,"No atoms in data file");
+    if (natoms > 0 && atomflag == 0) error->all(FLERR, "No valid atoms found in data file");
 
     // close file
 
     if (me == 0) {
-      if (compressed) platform::pclose(fp);
-      else fclose(fp);
+      if (compressed)
+        platform::pclose(fp);
+      else
+        fclose(fp);
       fp = nullptr;
     }
 
@@ -772,13 +906,23 @@ void ReadData::command(int narg, char **arg)
     // at end of 1st pass, error check for required sections
     // customize for new sections
 
-    if ((nbonds && !bondflag) || (nangles && !angleflag) ||
-        (ndihedrals && !dihedralflag) || (nimpropers && !improperflag))
-      error->one(FLERR,"Needed molecular topology not in data file");
+    if (nbonds && !bondflag)
+      error->one(FLERR, "Bonds section for {} bonds not found", nbonds);
+    if (nangles && !angleflag)
+      error->one(FLERR, "Angles section for {} angles not found", nangles);
+    if (ndihedrals && !dihedralflag)
+      error->one(FLERR, "Dihedrals section for {} dihedrals not found", ndihedrals);
+    if (nimpropers && !improperflag)
+      error->one(FLERR, "Impropers section for {} impropers not found", nimpropers);
 
-    if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) ||
-        (ntris && !triflag) || (nbodies && !bodyflag))
-      error->one(FLERR,"Needed bonus data not in data file");
+    if (nellipsoids && !ellipsoidflag)
+      error->one(FLERR, "Ellipsoids section for {} ellipsoids not found", nellipsoids);
+    if (nlines && !lineflag)
+      error->one(FLERR, "Lines section for {} lines not found", nlines);
+    if (ntris && !triflag)
+      error->one(FLERR, "Triangles section for {} triangles not found", ntris);
+    if (nbodies && !bodyflag)
+      error->one(FLERR, "Bodies section for {} bodies not found", nbodies);
 
     // break out of loop if no molecular topology in file
     // else make 2nd pass
@@ -797,15 +941,14 @@ void ReadData::command(int narg, char **arg)
 
   // init per-atom fix/compute/variable values for created atoms
 
-  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+  atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
 
   // assign atoms added by this data file to specified group
 
   if (groupbit) {
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
-    for (int i = nlocal_previous; i < nlocal; i++)
-      mask[i] |= groupbit;
+    for (int i = nlocal_previous; i < nlocal; i++) mask[i] |= groupbit;
   }
 
   // create special bond lists for molecular systems
@@ -823,14 +966,14 @@ void ReadData::command(int narg, char **arg)
     int *molatom = atom->molatom;
     int nlocal = atom->nlocal;
 
-    int imol,iatom;
-    bigint nbonds,nangles,ndihedrals,nimpropers;
+    int imol, iatom;
+    bigint nbonds, nangles, ndihedrals, nimpropers;
     nbonds = nangles = ndihedrals = nimpropers = 0;
 
     for (int i = 0; i < nlocal; i++) {
       imol = molindex[i];
       iatom = molatom[i];
-      if (imol >=0) {
+      if (imol >= 0) {
         nbonds += onemols[imol]->num_bond[iatom];
         nangles += onemols[imol]->num_angle[iatom];
         ndihedrals += onemols[imol]->num_dihedral[iatom];
@@ -838,24 +981,20 @@ void ReadData::command(int narg, char **arg)
       }
     }
 
-    MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nbonds, &atom->nbonds, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nangles, &atom->nangles, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&ndihedrals, &atom->ndihedrals, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nimpropers, &atom->nimpropers, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     if (me == 0) {
       std::string mesg;
 
-      if (atom->nbonds)
-        mesg += fmt::format("  {} template bonds\n",atom->nbonds);
-      if (atom->nangles)
-        mesg += fmt::format("  {} template angles\n",atom->nangles);
-      if (atom->ndihedrals)
-        mesg += fmt::format("  {} template dihedrals\n",atom->ndihedrals);
-      if (atom->nimpropers)
-        mesg += fmt::format("  {} template impropers\n",atom->nimpropers);
+      if (atom->nbonds) mesg += fmt::format("  {} template bonds\n", atom->nbonds);
+      if (atom->nangles) mesg += fmt::format("  {} template angles\n", atom->nangles);
+      if (atom->ndihedrals) mesg += fmt::format("  {} template dihedrals\n", atom->ndihedrals);
+      if (atom->nimpropers) mesg += fmt::format("  {} template impropers\n", atom->nimpropers);
 
-      utils::logmesg(lmp,mesg);
+      utils::logmesg(lmp, mesg);
     }
   }
 
@@ -898,9 +1037,9 @@ void ReadData::command(int narg, char **arg)
 
     bigint natoms;
     bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nblocal, &natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     if (natoms != atom->natoms)
-      error->all(FLERR,"Read_data shrink wrap did not assign all atoms correctly");
+      error->all(FLERR, "Read_data shrink wrap did not assign all atoms correctly");
   }
 
   // restore old styles, when reading with nocoeff flag given
@@ -940,7 +1079,7 @@ void ReadData::command(int narg, char **arg)
   MPI_Barrier(world);
 
   if (comm->me == 0)
-    utils::logmesg(lmp,"  read_data CPU = {:.3f} seconds\n",platform::walltime()-time1);
+    utils::logmesg(lmp, "  read_data CPU = {:.3f} seconds\n", platform::walltime() - time1);
 }
 
 /* ----------------------------------------------------------------------
@@ -972,8 +1111,8 @@ void ReadData::header(int firstpass)
   // skip 1st line of file
 
   if (me == 0) {
-    char *eof = utils::fgets_trunc(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+    char *eof = utils::fgets_trunc(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
   }
 
   while (true) {
@@ -981,10 +1120,12 @@ void ReadData::header(int firstpass)
     // read a line and bcast length
 
     if (me == 0) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(line) + 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr)
+        n = 0;
+      else
+        n = strlen(line) + 1;
     }
-    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
     // if n = 0 then end-of-file so return with blank line
 
@@ -993,13 +1134,13 @@ void ReadData::header(int firstpass)
       return;
     }
 
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     // trim anything from '#' onward
     // if line is blank, continue
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    if ((ptr = strchr(line, '#'))) *ptr = '\0';
+    if (strspn(line, " \t\n\r") == strlen(line)) continue;
 
     // allow special fixes first chance to match and process the line
     // if fix matches, continue to next header line
@@ -1007,7 +1148,7 @@ void ReadData::header(int firstpass)
     if (nfix) {
       for (n = 0; n < nfix; n++) {
         if (!fix_header[n]) continue;
-        if (strstr(line,fix_header[n])) {
+        if (strstr(line, fix_header[n])) {
           fix_index[n]->read_data_header(line);
           break;
         }
@@ -1021,170 +1162,181 @@ void ReadData::header(int firstpass)
     int extra_flag_value = 0;
     auto words = utils::split_words(line);
 
-    if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) {
+    if (utils::strmatch(line, "^\\s*\\d+\\s+atoms\\s")) {
       natoms = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->natoms = natoms;
-      else if (firstpass) atom->natoms += natoms;
+      if (addflag == NONE)
+        atom->natoms = natoms;
+      else if (firstpass)
+        atom->natoms += natoms;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) {
-      if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+ellipsoids\\s")) {
+      if (!avec_ellipsoid) error->all(FLERR, "No ellipsoids allowed with this atom style");
       nellipsoids = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nellipsoids = nellipsoids;
-      else if (firstpass) atom->nellipsoids += nellipsoids;
+      if (addflag == NONE)
+        atom->nellipsoids = nellipsoids;
+      else if (firstpass)
+        atom->nellipsoids += nellipsoids;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) {
-      if (!avec_line) error->all(FLERR,"No lines allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+lines\\s")) {
+      if (!avec_line) error->all(FLERR, "No lines allowed with this atom style");
       nlines = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nlines = nlines;
-      else if (firstpass) atom->nlines += nlines;
+      if (addflag == NONE)
+        atom->nlines = nlines;
+      else if (firstpass)
+        atom->nlines += nlines;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) {
-      if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+triangles\\s")) {
+      if (!avec_tri) error->all(FLERR, "No triangles allowed with this atom style");
       ntris = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ntris = ntris;
-      else if (firstpass) atom->ntris += ntris;
+      if (addflag == NONE)
+        atom->ntris = ntris;
+      else if (firstpass)
+        atom->ntris += ntris;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) {
-      if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bodies\\s")) {
+      if (!avec_body) error->all(FLERR, "No bodies allowed with this atom style");
       nbodies = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbodies = nbodies;
-      else if (firstpass) atom->nbodies += nbodies;
+      if (addflag == NONE)
+        atom->nbodies = nbodies;
+      else if (firstpass)
+        atom->nbodies += nbodies;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bonds\\s")) {
       nbonds = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbonds = nbonds;
-      else if (firstpass) atom->nbonds += nbonds;
+      if (addflag == NONE)
+        atom->nbonds = nbonds;
+      else if (firstpass)
+        atom->nbonds += nbonds;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angles\\s")) {
       nangles = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nangles = nangles;
-      else if (firstpass) atom->nangles += nangles;
+      if (addflag == NONE)
+        atom->nangles = nangles;
+      else if (firstpass)
+        atom->nangles += nangles;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedrals\\s")) {
       ndihedrals = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ndihedrals = ndihedrals;
-      else if (firstpass) atom->ndihedrals += ndihedrals;
+      if (addflag == NONE)
+        atom->ndihedrals = ndihedrals;
+      else if (firstpass)
+        atom->ndihedrals += ndihedrals;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+impropers\\s")) {
       nimpropers = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nimpropers = nimpropers;
-      else if (firstpass) atom->nimpropers += nimpropers;
+      if (addflag == NONE)
+        atom->nimpropers = nimpropers;
+      else if (firstpass)
+        atom->nimpropers += nimpropers;
 
-    // Atom class type settings are only set by first data file
+      // Atom class type settings are only set by first data file
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
       ntypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
 
-    } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) {
+    } else if (utils::strmatch(line, "\\s*\\d+\\s+bond\\s+types\\s")) {
       nbondtypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angle\\s+types\\s")) {
       nangletypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedral\\s+types\\s")) {
       ndihedraltypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+improper\\s+types\\s")) {
       nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
-    // these settings only used by first data file
-    // also, these are obsolescent. we parse them to maintain backward
-    // compatibility, but the recommended way is to set them via keywords
-    // in the LAMMPS input file. In case these flags are set in both,
-    // the input and the data file, we use the larger of the two.
+      // these settings only used by first data file
+      // also, these are obsolescent. we parse them to maintain backward
+      // compatibility, but the recommended way is to set them via keywords
+      // in the LAMMPS input file. In case these flags are set in both,
+      // the input and the data file, we use the larger of the two.
 
-    } else if (strstr(line,"extra bond per atom")) {
+    } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra angle per atom")) {
+      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra angle per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra dihedral per atom")) {
+      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra dihedral per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra improper per atom")) {
+      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra improper per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra special per atom")) {
+      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra special per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      force->special_extra = MAX(force->special_extra,extra_flag_value);
+      force->special_extra = MAX(force->special_extra, extra_flag_value);
 
-    // local copy of box info
-    // so can treat differently for first vs subsequent data files
+      // local copy of box info
+      // so can treat differently for first vs subsequent data files
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
       boxlo[0] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[0] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
       boxlo[1] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[1] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
       boxlo[2] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[2] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
       triclinic = 1;
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
 
-    } else break;
+    } else
+      break;
   }
 
   // error check on total system size
 
-  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
-      atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
-      atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
-      atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
-      atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
-      atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
-      atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
-      atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
-      atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
-    error->all(FLERR,"System in data file is too big");
+  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT || atom->nellipsoids < 0 ||
+      atom->nellipsoids >= MAXBIGINT || atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
+      atom->ntris < 0 || atom->ntris >= MAXBIGINT || atom->nbodies < 0 ||
+      atom->nbodies >= MAXBIGINT || atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
+      atom->nangles < 0 || atom->nangles >= MAXBIGINT || atom->ndihedrals < 0 ||
+      atom->ndihedrals >= MAXBIGINT || atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
+    error->all(FLERR, "System in data file is too big");
 
   // check that exiting string is a valid section keyword
 
   parse_keyword(1);
-  if (!is_data_section(keyword))
-    error->all(FLERR,"Unknown identifier in data file: {}",keyword);
+  if (!is_data_section(keyword)) error->all(FLERR, "Unknown identifier in data file: {}", keyword);
 
   // error checks on header values
   // must be consistent with atom style and other header values
 
-  if ((atom->nbonds || atom->nbondtypes) &&
-      atom->avec->bonds_allow == 0)
-    error->all(FLERR,"No bonds allowed with this atom style");
-  if ((atom->nangles || atom->nangletypes) &&
-      atom->avec->angles_allow == 0)
-    error->all(FLERR,"No angles allowed with this atom style");
-  if ((atom->ndihedrals || atom->ndihedraltypes) &&
-      atom->avec->dihedrals_allow == 0)
-    error->all(FLERR,"No dihedrals allowed with this atom style");
-  if ((atom->nimpropers || atom->nimpropertypes) &&
-      atom->avec->impropers_allow == 0)
-    error->all(FLERR,"No impropers allowed with this atom style");
+  if ((atom->nbonds || atom->nbondtypes) && atom->avec->bonds_allow == 0)
+    error->all(FLERR, "No bonds allowed with this atom style");
+  if ((atom->nangles || atom->nangletypes) && atom->avec->angles_allow == 0)
+    error->all(FLERR, "No angles allowed with this atom style");
+  if ((atom->ndihedrals || atom->ndihedraltypes) && atom->avec->dihedrals_allow == 0)
+    error->all(FLERR, "No dihedrals allowed with this atom style");
+  if ((atom->nimpropers || atom->nimpropertypes) && atom->avec->impropers_allow == 0)
+    error->all(FLERR, "No impropers allowed with this atom style");
 
   if (atom->nbonds > 0 && atom->nbondtypes <= 0)
-    error->all(FLERR,"Bonds defined but no bond types");
+    error->all(FLERR, "Bonds defined but no bond types");
   if (atom->nangles > 0 && atom->nangletypes <= 0)
-    error->all(FLERR,"Angles defined but no angle types");
+    error->all(FLERR, "Angles defined but no angle types");
   if (atom->ndihedrals > 0 && atom->ndihedraltypes <= 0)
-    error->all(FLERR,"Dihedrals defined but no dihedral types");
+    error->all(FLERR, "Dihedrals defined but no dihedral types");
   if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
-    error->all(FLERR,"Impropers defined but no improper types");
+    error->all(FLERR, "Impropers defined but no improper types");
 
   if (atom->molecular == Atom::TEMPLATE) {
     if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
-      error->all(FLERR,"No molecule topology allowed with atom style template");
+      error->all(FLERR, "No molecule topology allowed with atom style template");
   }
 }
 
@@ -1194,17 +1346,20 @@ void ReadData::header(int firstpass)
 
 void ReadData::atoms()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading atoms ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading atoms ...\n");
 
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+      error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
+                     lmap->lmap2lmap.atom);
     nread += nchunk;
   }
 
@@ -1214,27 +1369,29 @@ void ReadData::atoms()
 
   if (comm->me == 0) {
     if (atom->reset_image_flag[0])
-      error->warning(FLERR,"Non-zero imageflag(s) in x direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in x direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[1])
-      error->warning(FLERR,"Non-zero imageflag(s) in y direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in y direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[2])
-      error->warning(FLERR,"Non-zero imageflag(s) in z direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in z direction for "
+                     "non-periodic boundary reset to zero");
   }
 
   // check that all atoms were assigned correctly
 
   bigint n = atom->nlocal;
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   bigint nassign = sum - (atom->natoms - natoms);
 
-  if (me == 0) utils::logmesg(lmp,"  {} atoms\n",nassign);
+  if (me == 0) utils::logmesg(lmp, "  {} atoms\n", nassign);
 
-  if (sum != atom->natoms)
-    error->all(FLERR,"Did not assign all atoms correctly");
+  if (sum != atom->natoms) error->all(FLERR, "Did not assign all atoms correctly");
 
   // check that atom IDs are valid
 
@@ -1259,9 +1416,9 @@ void ReadData::atoms()
 
 void ReadData::velocities()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading velocities ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading velocities ...\n");
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1273,10 +1430,10 @@ void ReadData::velocities()
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_vels(nchunk,buffer,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_vels(nchunk, buffer, id_offset);
     nread += nchunk;
   }
 
@@ -1285,7 +1442,7 @@ void ReadData::velocities()
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0) utils::logmesg(lmp,"  {} velocities\n",natoms);
+  if (me == 0) utils::logmesg(lmp, "  {} velocities\n", natoms);
 }
 
 /* ----------------------------------------------------------------------
@@ -1294,11 +1451,13 @@ void ReadData::velocities()
 
 void ReadData::bonds(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning bonds ...\n");
-    else utils::logmesg(lmp,"  reading bonds ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning bonds ...\n");
+    else
+      utils::logmesg(lmp, "  reading bonds ...\n");
   }
 
   // allocate count if firstpass
@@ -1306,8 +1465,8 @@ void ReadData::bonds(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process bonds
@@ -1315,10 +1474,14 @@ void ReadData::bonds(int firstpass)
   bigint nread = 0;
 
   while (nread < nbonds) {
-    nchunk = MIN(nbonds-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonds(nchunk,buffer,count,id_offset,boffset);
+    nchunk = MIN(nbonds - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (blabelflag && !lmap->is_complete(Atom::BOND))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_bonds(nchunk, buffer, count, id_offset, boffset, blabelflag, lmap->lmap2lmap.bond);
     nread += nchunk;
   }
 
@@ -1328,19 +1491,20 @@ void ReadData::bonds(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_bond_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max bonds/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max bonds/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->bond_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many bonds per atom");
-    } else atom->bond_per_atom = maxall;
+    } else
+      atom->bond_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1351,15 +1515,13 @@ void ReadData::bonds(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_bond[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 2;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} bonds\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} bonds\n", sum / factor);
 
-  if (sum != factor*nbonds)
-    error->all(FLERR,"Bonds assigned incorrectly");
+  if (sum != factor * nbonds) error->all(FLERR, "Bonds assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1368,11 +1530,13 @@ void ReadData::bonds(int firstpass)
 
 void ReadData::angles(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning angles ...\n");
-    else utils::logmesg(lmp,"  reading angles ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning angles ...\n");
+    else
+      utils::logmesg(lmp, "  reading angles ...\n");
   }
 
   // allocate count if firstpass
@@ -1380,8 +1544,8 @@ void ReadData::angles(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process angles
@@ -1389,10 +1553,14 @@ void ReadData::angles(int firstpass)
   bigint nread = 0;
 
   while (nread < nangles) {
-    nchunk = MIN(nangles-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_angles(nchunk,buffer,count,id_offset,aoffset);
+    nchunk = MIN(nangles - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_angles(nchunk, buffer, count, id_offset, aoffset, alabelflag, lmap->lmap2lmap.angle);
     nread += nchunk;
   }
 
@@ -1402,19 +1570,20 @@ void ReadData::angles(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_angle_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max angles/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max angles/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->angle_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many angles per atom");
-    } else atom->angle_per_atom = maxall;
+    } else
+      atom->angle_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1425,15 +1594,13 @@ void ReadData::angles(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_angle[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 3;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} angles\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} angles\n", sum / factor);
 
-  if (sum != factor*nangles)
-    error->all(FLERR,"Angles assigned incorrectly");
+  if (sum != factor * nangles) error->all(FLERR, "Angles assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1442,11 +1609,13 @@ void ReadData::angles(int firstpass)
 
 void ReadData::dihedrals(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning dihedrals ...\n");
-    else utils::logmesg(lmp,"  reading dihedrals ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning dihedrals ...\n");
+    else
+      utils::logmesg(lmp, "  reading dihedrals ...\n");
   }
 
   // allocate count if firstpass
@@ -1454,8 +1623,8 @@ void ReadData::dihedrals(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process dihedrals
@@ -1463,10 +1632,15 @@ void ReadData::dihedrals(int firstpass)
   bigint nread = 0;
 
   while (nread < ndihedrals) {
-    nchunk = MIN(ndihedrals-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset);
+    nchunk = MIN(ndihedrals - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_dihedrals(nchunk, buffer, count, id_offset, doffset, dlabelflag,
+                         lmap->lmap2lmap.dihedral);
     nread += nchunk;
   }
 
@@ -1476,19 +1650,20 @@ void ReadData::dihedrals(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max dihedrals/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max dihedrals/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->dihedral_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many dihedrals per atom");
-    } else atom->dihedral_per_atom = maxall;
+    } else
+      atom->dihedral_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1499,15 +1674,13 @@ void ReadData::dihedrals(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_dihedral[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} dihedrals\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} dihedrals\n", sum / factor);
 
-  if (sum != factor*ndihedrals)
-    error->all(FLERR,"Dihedrals assigned incorrectly");
+  if (sum != factor * ndihedrals) error->all(FLERR, "Dihedrals assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1516,11 +1689,13 @@ void ReadData::dihedrals(int firstpass)
 
 void ReadData::impropers(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning impropers ...\n");
-    else utils::logmesg(lmp,"  reading impropers ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning impropers ...\n");
+    else
+      utils::logmesg(lmp, "  reading impropers ...\n");
   }
 
   // allocate count if firstpass
@@ -1528,8 +1703,8 @@ void ReadData::impropers(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process impropers
@@ -1537,10 +1712,15 @@ void ReadData::impropers(int firstpass)
   bigint nread = 0;
 
   while (nread < nimpropers) {
-    nchunk = MIN(nimpropers-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_impropers(nchunk,buffer,count,id_offset,ioffset);
+    nchunk = MIN(nimpropers - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_impropers(nchunk, buffer, count, id_offset, ioffset, ilabelflag,
+                         lmap->lmap2lmap.improper);
     nread += nchunk;
   }
 
@@ -1550,19 +1730,18 @@ void ReadData::impropers(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_improper_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max impropers/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max impropers/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->improper_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
-                   "too many impropers per atom");
-    } else atom->improper_per_atom = maxall;
+        error->all(FLERR, "Subsequent read data induced too many impropers per atom");
+    } else
+      atom->improper_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1573,15 +1752,13 @@ void ReadData::impropers(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_improper[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} impropers\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} impropers\n", sum / factor);
 
-  if (sum != factor*nimpropers)
-    error->all(FLERR,"Impropers assigned incorrectly");
+  if (sum != factor * nimpropers) error->all(FLERR, "Impropers assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1591,7 +1768,7 @@ void ReadData::impropers(int firstpass)
 
 void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1604,10 +1781,10 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
   bigint natoms = nbonus;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonus(nchunk,buffer,ptr,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_bonus(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1616,8 +1793,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} {}\n",natoms,type);
+  if (me == 0) utils::logmesg(lmp, "  {} {}\n", natoms, type);
 }
 
 /* ----------------------------------------------------------------------
@@ -1629,7 +1805,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 
 void ReadData::bodies(int firstpass, AtomVec *ptr)
 {
-  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody;
+  int m, nchunk, nline, nmax, ninteger, ndouble, nword, ncount, onebody;
   char *eof;
 
   int mapflag = 0;
@@ -1646,18 +1822,20 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
   bigint nblocks = nbodies;
 
   while (nread < nblocks) {
-    if (nblocks-nread > CHUNK) nmax = CHUNK;
-    else nmax = nblocks-nread;
+    if (nblocks - nread > CHUNK)
+      nmax = CHUNK;
+    else
+      nmax = nblocks - nread;
 
     if (me == 0) {
       nchunk = 0;
       nline = 0;
       m = 0;
 
-      while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
-        eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
+      while (nchunk < nmax && nline <= CHUNK - MAXBODY) {
+        eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
         const char *buf = &buffer[m];
-        if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+        if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
         try {
           auto values = ValueTokenizer(utils::trim_comment(buf));
           tagint tagdata = values.next_tagint() + id_offset;
@@ -1667,12 +1845,11 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
             throw TokenizerException("Invalid atom ID in body header", utils::trim(buf));
           if (ninteger < 0)
             throw TokenizerException("Invalid number of integers", utils::trim(buf));
-          if (ndouble < 0)
-            throw TokenizerException("Invalid number of doubles", utils::trim(buf));
+          if (ndouble < 0) throw TokenizerException("Invalid number of doubles", utils::trim(buf));
           if (values.has_next())
             throw TokenizerException("Too many tokens in body header", utils::trim(buf));
         } catch (TokenizerException &e) {
-          error->one(FLERR,std::string(e.what()) + " while reading Bodies section of data file");
+          error->one(FLERR, std::string(e.what()) + " while reading Bodies section of data file");
         }
         m += strlen(buf);
 
@@ -1683,48 +1860,44 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
 
         nword = 0;
         while (nword < ninteger) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ninteger)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ninteger) error->one(FLERR, "Too many values in body lines in data file");
 
         nword = 0;
         while (nword < ndouble) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ndouble)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ndouble) error->one(FLERR, "Too many values in body lines in data file");
 
-        if (onebody+1 > MAXBODY)
-          error->one(FLERR,"Too many lines in one body in data file - boost MAXBODY");
+        if (onebody + 1 > MAXBODY)
+          error->one(FLERR, "Too many lines in one body in data file - boost MAXBODY");
 
         nchunk++;
-        nline += onebody+1;
+        nline += onebody + 1;
       }
 
-      if (buffer[m-1] != '\n') strcpy(&buffer[m++],"\n");
+      if (buffer[m - 1] != '\n') strcpy(&buffer[m++], "\n");
       m++;
     }
 
-    MPI_Bcast(&nchunk,1,MPI_INT,0,world);
-    MPI_Bcast(&m,1,MPI_INT,0,world);
-    MPI_Bcast(buffer,m,MPI_CHAR,0,world);
+    MPI_Bcast(&nchunk, 1, MPI_INT, 0, world);
+    MPI_Bcast(&m, 1, MPI_INT, 0, world);
+    MPI_Bcast(buffer, m, MPI_CHAR, 0, world);
 
-    if (firstpass) atom->data_bodies(nchunk,buffer,ptr,id_offset);
+    if (firstpass) atom->data_bodies(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1733,25 +1906,27 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0 && firstpass)
-    utils::logmesg(lmp,"  {} bodies\n",nblocks);
+  if (me == 0 && firstpass) utils::logmesg(lmp, "  {} bodies\n", nblocks);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ReadData::mass()
 {
+  settypeflag = 1;
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    atom->set_mass(FLERR,buf,toffset);
+    atom->set_mass(FLERR, buf, toffset, tlabelflag, lmap->lmap2lmap.atom);
     buf = next + 1;
   }
   delete[] original;
@@ -1762,19 +1937,21 @@ void ReadData::mass()
 void ReadData::paircoeffs()
 {
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,1,2,toffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-    force->pair->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 1, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+    force->pair->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1784,24 +1961,28 @@ void ReadData::paircoeffs()
 
 void ReadData::pairIJcoeffs()
 {
-  int i,j;
+  int i, j;
   char *next;
 
-  int nsq = ntypes * (ntypes+1) / 2;
+  int nsq = ntypes * (ntypes + 1) / 2;
   auto buf = new char[nsq * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nsq,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nsq, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
     for (j = i; j < ntypes; j++) {
-      next = strchr(buf,'\n');
+      next = strchr(buf, '\n');
       *next = '\0';
-      parse_coeffs(buf,nullptr,0,2,toffset);
-      if (ncoeffarg == 0)
-        error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-      force->pair->coeff(ncoeffarg,coeffarg);
+      parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+      if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+      force->pair->coeff(ncoeffarg, coeffarg);
       buf = next + 1;
     }
   delete[] original;
@@ -1814,19 +1995,23 @@ void ReadData::bondcoeffs()
   if (!nbondtypes) return;
 
   char *next;
-  auto buf = new char[nbondtypes*MAXLINE];
+  auto buf = new char[nbondtypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nbondtypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nbondtypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (blabelflag && !lmap->is_complete(Atom::BOND))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,0,1,boffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in BondCoeffs section");
-    force->bond->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 0, 1, boffset, blabelflag, lmap->lmap2lmap.bond);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in BondCoeffs section");
+    force->bond->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1839,21 +2024,30 @@ void ReadData::anglecoeffs(int which)
   if (!nangletypes) return;
 
   char *next;
-  auto buf = new char[nangletypes*MAXLINE];
+  auto buf = new char[nangletypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nangletypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nangletypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
-    else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
-    else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
-    else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
-    force->angle->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 1)
+      parse_coeffs(buf, "bb", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 2)
+      parse_coeffs(buf, "ba", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 3)
+      parse_coeffs(buf, "ub", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in AngleCoeffs section");
+    force->angle->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1866,24 +2060,34 @@ void ReadData::dihedralcoeffs(int which)
   if (!ndihedraltypes) return;
 
   char *next;
-  auto buf = new char[ndihedraltypes*MAXLINE];
+  auto buf = new char[ndihedraltypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ndihedraltypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,doffset);
-    else if (which == 1) parse_coeffs(buf,"mbt",0,1,doffset);
-    else if (which == 2) parse_coeffs(buf,"ebt",0,1,doffset);
-    else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
-    else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
-    else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
-    force->dihedral->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 1)
+      parse_coeffs(buf, "mbt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 2)
+      parse_coeffs(buf, "ebt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 3)
+      parse_coeffs(buf, "at", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 4)
+      parse_coeffs(buf, "aat", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 5)
+      parse_coeffs(buf, "bb13", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in DihedralCoeffs section");
+    force->dihedral->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1896,24 +2100,121 @@ void ReadData::impropercoeffs(int which)
   if (!nimpropertypes) return;
 
   char *next;
-  auto buf = new char[nimpropertypes*MAXLINE];
+  auto buf = new char[nimpropertypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nimpropertypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nimpropertypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nimpropertypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset);
-    else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
-    force->improper->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    else if (which == 1)
+      parse_coeffs(buf, "aa", 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in ImproperCoeffs section");
+    force->improper->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ReadData::typelabels(int mode)
+{
+  if (settypeflag) error->all(FLERR, "Must read Type Labels before any section involving types");
+
+  int lntypes = 0;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  if (me == 0)
+    utils::logmesg(lmp, "  reading {} labelmap ...\n", utils::lowercase(labeltypes[mode]));
+
+  switch (mode) {
+    case Atom::ATOM:
+      lntypes = lmap->natomtypes;
+      labels = &lmap->typelabel;
+      labels_map = &lmap->typelabel_map;
+      break;
+    case Atom::BOND:
+      lntypes = lmap->nbondtypes;
+      labels = &lmap->btypelabel;
+      labels_map = &lmap->btypelabel_map;
+      break;
+    case Atom::ANGLE:
+      lntypes = lmap->nangletypes;
+      labels = &lmap->atypelabel;
+      labels_map = &lmap->atypelabel_map;
+      break;
+    case Atom::DIHEDRAL:
+      lntypes = lmap->ndihedraltypes;
+      labels = &lmap->dtypelabel;
+      labels_map = &lmap->dtypelabel_map;
+      break;
+    case Atom::IMPROPER:
+      lntypes = lmap->nimpropertypes;
+      labels = &lmap->itypelabel;
+      labels_map = &lmap->itypelabel_map;
+      break;
+  }
+
+  if (lntypes == 0) return;
+
+  if (!atom->labelmapflag) atom->add_label_map();
+
+  char *buf = new char[lntypes * MAXLINE];
+  int eof = utils::read_lines_from_file(fp, lntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  char *original = buf;
+  char *next;
+  for (int i = 0; i < lntypes; i++) {
+    next = strchr(buf, '\n');
+    *next = '\0';
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2)
+      error->all(FLERR, "Invalid format in section: {} Type Labels: {}", labeltypes[mode], buf);
+    values[1] = utils::utf8_subst(values[1]);
+    if (utils::is_type(values[1]) != 1) error->all(FLERR, "Invalid type label {}", values[1]);
+    int itype = utils::inumeric(FLERR, values[0], false, lmp);
+    if ((itype < 1) || (itype > lntypes))
+      error->all(FLERR, "Invalid type {} in section: {} Type Labels: {}", labeltypes[mode], buf);
+
+    (*labels)[itype - 1] = values[1];
+    (*labels_map)[values[1]] = itype;
+    buf = next + 1;
+  }
+  delete[] original;
+
+  for (int i = 0; i < lntypes; ++i) {
+    if ((*labels)[i].empty())
+      error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+  }
+  if ((int) (*labels_map).size() != lntypes)
+    error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+
+  // merge this read_data label map to atom class
+  // determine mapping to let labels override numeric types
+  // valid operations for first or subsequent data files
+
+  atom->lmap->merge_lmap(lmap, mode);
+  lmap->create_lmap2lmap(atom->lmap, mode);
+}
+
 /* ----------------------------------------------------------------------
    read fix section, pass lines to fix to process
    n = index of fix
@@ -1921,16 +2222,16 @@ void ReadData::impropercoeffs(int which)
 
 void ReadData::fix(Fix *ifix, char *keyword)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   bigint nline = ifix->read_data_skip_lines(keyword);
 
   bigint nread = 0;
   while (nread < nline) {
-    nchunk = MIN(nline-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file while reading section {}",keyword);
-    ifix->read_data_section(keyword,nchunk,buffer,id_offset);
+    nchunk = MIN(nline - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file while reading section {}", keyword);
+    ifix->read_data_section(keyword, nchunk, buffer, id_offset);
     nread += nchunk;
   }
 }
@@ -1943,10 +2244,10 @@ void ReadData::fix(Fix *ifix, char *keyword)
 int ReadData::reallocate(int **pcount, int cmax, int amax)
 {
   int *count = *pcount;
-  memory->grow(count,amax+1,"read_data:count");
+  memory->grow(count, amax + 1, "read_data:count");
   for (int i = cmax; i <= amax; i++) count[i] = 0;
   *pcount = count;
-  return amax+1;
+  return amax + 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1959,11 +2260,11 @@ void ReadData::open(const std::string &file)
   if (platform::has_compress_extension(file)) {
     compressed = 1;
     fp = platform::compressed_read(file);
-    if (!fp) error->one(FLERR,"Cannot open compressed file {}", file);
+    if (!fp) error->one(FLERR, "Cannot open compressed file {}", file);
   } else {
     compressed = 0;
-    fp = fopen(file.c_str(),"r");
-    if (!fp) error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
+    fp = fopen(file.c_str(), "r");
+    if (!fp) error->one(FLERR, "Cannot open file {}: {}", file, utils::getsyserror());
   }
 }
 
@@ -1987,15 +2288,16 @@ void ReadData::parse_keyword(int first)
 
   if (me == 0) {
     if (!first) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
     }
     while (eof == 0 && done == 0) {
-      int blank = strspn(line," \t\n\r");
-      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
-        if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
-      } else done = 1;
+      int blank = strspn(line, " \t\n\r");
+      if ((blank == (int) strlen(line)) || (line[blank] == '#')) {
+        if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
+      } else
+        done = 1;
     }
-    if (utils::fgets_trunc(buffer,MAXLINE,fp) == nullptr) {
+    if (utils::fgets_trunc(buffer, MAXLINE, fp) == nullptr) {
       eof = 1;
       buffer[0] = '\0';
     }
@@ -2003,7 +2305,7 @@ void ReadData::parse_keyword(int first)
 
   // if eof, set keyword empty and return
 
-  MPI_Bcast(&eof,1,MPI_INT,0,world);
+  MPI_Bcast(&eof, 1, MPI_INT, 0, world);
   if (eof) {
     keyword[0] = '\0';
     return;
@@ -2013,30 +2315,30 @@ void ReadData::parse_keyword(int first)
 
   int n;
   if (me == 0) n = strlen(line) + 1;
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
   // store optional "style" following comment char '#' after keyword
 
   char *ptr;
-  if ((ptr = strchr(line,'#'))) {
+  if ((ptr = strchr(line, '#'))) {
     *ptr++ = '\0';
     while (*ptr == ' ' || *ptr == '\t') ptr++;
     int stop = strlen(ptr) - 1;
-    while (ptr[stop] == ' ' || ptr[stop] == '\t'
-           || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
-    ptr[stop+1] = '\0';
-    strcpy(style,ptr);
-  } else style[0] = '\0';
+    while (ptr[stop] == ' ' || ptr[stop] == '\t' || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
+    ptr[stop + 1] = '\0';
+    strcpy(style, ptr);
+  } else
+    style[0] = '\0';
 
   // copy non-whitespace portion of line into keyword
 
-  int start = strspn(line," \t\n\r");
+  int start = strspn(line, " \t\n\r");
   int stop = strlen(line) - 1;
-  while (line[stop] == ' ' || line[stop] == '\t'
-         || line[stop] == '\n' || line[stop] == '\r') stop--;
-  line[stop+1] = '\0';
-  strcpy(keyword,&line[start]);
+  while (line[stop] == ' ' || line[stop] == '\t' || line[stop] == '\n' || line[stop] == '\r')
+    stop--;
+  line[stop + 1] = '\0';
+  strcpy(keyword, &line[start]);
 }
 
 /* ----------------------------------------------------------------------
@@ -2049,8 +2351,8 @@ void ReadData::skip_lines(bigint n)
   if (me) return;
   if (n <= 0) return;
   char *eof = nullptr;
-  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 }
 
 /* ----------------------------------------------------------------------
@@ -2062,32 +2364,34 @@ void ReadData::skip_lines(bigint n)
      else add addstr before 2nd word
    if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
    if noffset, add offset to first noffset args, which are atom/bond/etc types
+   if labelflag, use ilabel to find the correct remapping of numeric type
 ------------------------------------------------------------------------- */
 
-void ReadData::parse_coeffs(char *line, const char *addstr,
-                            int dupflag, int noffset, int offset)
+void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag, int noffset, int offset,
+                            int labelmode, int *ilabel)
 {
+  settypeflag = 1;
   char *ptr;
-  if ((ptr = strchr(line,'#'))) *ptr = '\0';
+  if ((ptr = strchr(line, '#'))) *ptr = '\0';
 
   ncoeffarg = 0;
   char *word = line;
-  char *end = line + strlen(line)+1;
+  char *end = line + strlen(line) + 1;
 
   while (word < end) {
-    word += strspn(word," \t\r\n\f");
-    word[strcspn(word," \t\r\n\f")] = '\0';
+    word += strspn(word, " \t\r\n\f");
+    word[strcspn(word, " \t\r\n\f")] = '\0';
     if (strlen(word) == 0) break;
     if (ncoeffarg == maxcoeffarg) {
       maxcoeffarg += DELTA;
-      coeffarg = (char **)
-        memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg");
+      coeffarg =
+          (char **) memory->srealloc(coeffarg, maxcoeffarg * sizeof(char *), "read_data:coeffarg");
     }
     if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     coeffarg[ncoeffarg++] = word;
     if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word;
-    word += strlen(word)+1;
+    word += strlen(word) + 1;
   }
 
   // to avoid segfaults on empty lines
@@ -2095,12 +2399,14 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
   if (ncoeffarg == 0) return;
 
   if (noffset) {
-    int value = utils::inumeric(FLERR,coeffarg[0],false,lmp);
-    sprintf(argoffset1,"%d",value+offset);
+    int value = utils::inumeric(FLERR, coeffarg[0], false, lmp);
+    if (labelmode) value = ilabel[value - 1];
+    sprintf(argoffset1, "%d", value + offset);
     coeffarg[0] = argoffset1;
     if (noffset == 2) {
-      value = utils::inumeric(FLERR,coeffarg[1],false,lmp);
-      sprintf(argoffset2,"%d",value+offset);
+      value = utils::inumeric(FLERR, coeffarg[1], false, lmp);
+      if (labelmode) value = ilabel[value - 1];
+      sprintf(argoffset2, "%d", value + offset);
       coeffarg[1] = argoffset2;
     }
   }
@@ -2114,7 +2420,7 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
 
 int ReadData::style_match(const char *one, const char *two)
 {
-  int i,delta,len,len1,len2;
+  int i, delta, len, len1, len2;
 
   if ((one == nullptr) || (two == nullptr)) return 1;
 
@@ -2124,11 +2430,11 @@ int ReadData::style_match(const char *one, const char *two)
   for (i = 0; suffixes[i] != nullptr; i++) {
     len = strlen(suffixes[i]);
     if ((delta = len1 - len) > 0)
-      if (strcmp(one+delta,suffixes[i]) == 0) len1 = delta;
+      if (strcmp(one + delta, suffixes[i]) == 0) len1 = delta;
     if ((delta = len2 - len) > 0)
-      if (strcmp(two+delta,suffixes[i]) == 0) len2 = delta;
+      if (strcmp(two + delta, suffixes[i]) == 0) len2 = delta;
   }
 
-  if ((len1 == 0) || (len1 == len2) || (strncmp(one,two,len1) == 0)) return 1;
+  if ((len1 == 0) || (len1 == len2) || (strncmp(one, two, len1) == 0)) return 1;
   return 0;
 }
diff --git a/src/read_data.h b/src/read_data.h
index 5002894019..aef35f99a1 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -44,8 +44,7 @@ class ReadData : public Command {
   int nlocal_previous;
   bigint natoms;
   bigint nbonds, nangles, ndihedrals, nimpropers;
-  int ntypes;
-  int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  int ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
 
   bigint nellipsoids;
   class AtomVecEllipsoid *avec_ellipsoid;
@@ -56,6 +55,10 @@ class ReadData : public Command {
   bigint nbodies;
   class AtomVecBody *avec_body;
 
+  // type labels
+
+  class LabelMap *lmap;
+
   // box info
 
   double boxlo[3], boxhi[3];
@@ -64,7 +67,8 @@ class ReadData : public Command {
 
   // optional args
 
-  int addflag, offsetflag, shiftflag, coeffflag;
+  int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
+  int tlabelflag, blabelflag, alabelflag, dlabelflag, ilabelflag;
   tagint addvalue;
   int toffset, boffset, aoffset, doffset, ioffset;
   double shift[3];
@@ -85,7 +89,7 @@ class ReadData : public Command {
   void header(int);
   void parse_keyword(int);
   void skip_lines(bigint);
-  void parse_coeffs(char *, const char *, int, int, int);
+  void parse_coeffs(char *, const char *, int, int, int, int, int *);
   int style_match(const char *, const char *);
 
   void atoms();
@@ -107,6 +111,7 @@ class ReadData : public Command {
   void anglecoeffs(int);
   void dihedralcoeffs(int);
   void impropercoeffs(int);
+  void typelabels(int);
 
   void fix(Fix *, char *);
 };
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index a7fb5a828d..949e4e7057 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -27,6 +27,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -559,6 +560,10 @@ std::string ReadRestart::file_search(const std::string &inpfile)
   bigint maxnum = -1;
   loc = pattern.find('*');
   if (loc != std::string::npos) {
+    // the regex matcher in utils::strmatch() only checks the first 256 characters.
+    if (loc > 256)
+      error->one(FLERR, "Filename part before '*' is too long to find restart with largest step");
+
     // convert pattern to equivalent regexp
     pattern.replace(loc,1,"\\d+");
 
@@ -889,6 +894,11 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete[] mass;
 
+    } else if (flag == LABELMAP) {
+      read_int();
+      atom->add_label_map();
+      atom->lmap->read_restart(fp);
+
     } else error->all(FLERR,
                       "Invalid flag in type arrays section of restart file");
 
diff --git a/src/utils.cpp b/src/utils.cpp
index eb9e48985a..9e6aa8e5d1 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -20,6 +20,7 @@
 #include "fix.h"
 #include "fmt/chrono.h"
 #include "input.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "text_file_reader.h"
@@ -766,6 +767,34 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
   return newarg;
 }
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper"};
+
+/* -------------------------------------------------------------------------
+   Expand type string to numeric string from labelmap.
+   Return copy of expanded type or null pointer.
+------------------------------------------------------------------------- */
+
+char *utils::expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp)
+{
+  if (!lmp) return nullptr;
+  if (!lmp->atom->labelmapflag) return nullptr;
+
+  const std::string typestr = utils::utf8_subst(utils::trim(str));
+  if (is_type(typestr) == 1) {
+    if (!lmp->atom->labelmapflag)
+      lmp->error->all(file, line, "{} type string {} cannot be used without a labelmap",
+                      labeltypes[mode], typestr);
+
+    int type = lmp->atom->lmap->find(typestr, mode);
+    if (type == -1)
+      lmp->error->all(file, line, "{} type string {} not found in labelmap", labeltypes[mode],
+                      typestr);
+
+    return utils::strdup(std::to_string(type));
+  } else
+    return nullptr;
+}
+
 /* ----------------------------------------------------------------------
    Make copy of string in new storage. Works like the (non-portable)
    C-style strdup() but also accepts a C++ string as argument.
@@ -1139,6 +1168,36 @@ bool utils::is_id(const std::string &str)
   return true;
 }
 
+/* ----------------------------------------------------------------------
+   Check whether string is a valid type or type label string
+------------------------------------------------------------------------- */
+
+int utils::is_type(const std::string &str)
+{
+  if (str.empty()) return -1;
+
+  bool numeric = true;
+  int nstar = 0;
+  for (auto c : str) {
+    if (isdigit(c)) continue;
+    if (c == '*') {
+      ++nstar;
+      continue;
+    }
+    numeric = false;
+  }
+  if (numeric && (nstar < 2)) return 0;
+
+  // TODO: the first two checks below are not really needed with this function.
+  // If a type label has at least one character that is not a digit or '*'
+  // it can be identified by this function as type label due to the check above.
+  // Whitespace and multi-byte characters are not allowed.
+  if (isdigit(str[0]) || (str[0] == '*') || (str[0] == '#')) return -1;
+  if (str.find_first_of(" \t\r\n\f") != std::string::npos) return -1;
+  if (has_utf8(utf8_subst(str))) return -1;
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    try to find potential file as specified by name
    search current directory and the LAMMPS_POTENTIALS directory if
@@ -1516,8 +1575,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
-#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */
-#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in.   */
+#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */
+#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in.   */
 
 enum {
   RX_UNUSED,
diff --git a/src/utils.h b/src/utils.h
index 279491e501..28f48d1ab2 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -359,6 +359,24 @@ namespace utils {
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
                   LAMMPS *lmp);
 
+  /*! Expand type label string into its equivalent numeric type
+   *
+   *  This function checks if a given string may be a type label and
+   *  then searches the labelmap type indicated by the *mode* argument
+   *  for the corresponding numeric type.  If this is found a copy of
+   *  the numeric type string is made and returned. Otherwise a null
+   *  pointer is returned.
+   *  If a string is returned, the calling code must free it with delete[].
+   *
+   * \param file  name of source file for error message
+   * \param line  line number in source file for error message
+   * \param str   type string to be expanded
+   * \param mode  select labelmap using constants from Atom class
+   * \param lmp   pointer to top-level LAMMPS class instance
+   * \return      pointer to expanded string or null pointer */
+
+  char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp);
+
   /*! Make C-style copy of string in new storage
    *
    * This allocates a storage buffer and copies the C-style or
@@ -544,6 +562,19 @@ namespace utils {
 
   bool is_id(const std::string &str);
 
+  /*! Check if string is a valid type label, or numeric type, or numeric type range.
+   * Numeric type or type range may only contain digits or the '*' character.
+   * Type label strings may not contain a digit, or a '*', or a '#' character as the
+   * first character to distinguish them from comments and numeric types or type ranges.
+   * They also may not contain any whitespace. If the string is a valid numeric type
+   * or type range the function returns 0, if it is a valid type label the function
+   * returns 1, otherwise it returns -1.
+   *
+   * \param str string that should be checked
+   * \return 0, 1, or -1, depending on whether the string is valid numeric type, valid type label or neither, respectively */
+
+  int is_type(const std::string &str);
+
   /*! Determine full path of potential file. If file is not found in current directory,
    *  search directories listed in LAMMPS_POTENTIALS environment variable
    *
diff --git a/src/variable.cpp b/src/variable.cpp
index da90e8a66f..83280bcc67 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -24,6 +24,7 @@
 #include "group.h"
 #include "info.h"
 #include "input.h"
+#include "label_map.h"
 #include "library.h"
 #include "lmppython.h"
 #include "math_const.h"
@@ -1961,7 +1962,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar);
 
       // ----------------
-      // math/group/special function or atom value/vector or
+      // math/group/special/labelmap function or atom value/vector or
       // constant or thermo keyword
       // ----------------
 
@@ -3946,12 +3947,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
     return 0;
 
   // parse contents for comma-separated args
   // narg = number of args, args = strings between commas
 
+  std::string contents_copy(contents); // for label2type
+
   char *args[MAXFUNCARG];
   int narg = parse_args(contents,args);
 
@@ -4374,6 +4377,47 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       newtree->value = value;
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"label2type") == 0) {
+    if (!atom->labelmapflag)
+      print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
+
+    auto pos = contents_copy.find_first_of(',');
+    if (pos == std::string::npos)
+      print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
+                                       contents_copy), ivar);
+    std::string typestr = contents_copy.substr(pos+1);
+    std::string kind = contents_copy.substr(0, pos);
+
+    int value = -1;
+    if (kind == "atom") {
+      value = atom->lmap->find(typestr,Atom::ATOM);
+    } else if (kind == "bond") {
+      value = atom->lmap->find(typestr,Atom::BOND);
+    } else if (kind == "angle") {
+      value = atom->lmap->find(typestr,Atom::ANGLE);
+    } else if (kind == "dihedral") {
+      value = atom->lmap->find(typestr,Atom::DIHEDRAL);
+    } else if (kind == "improper") {
+      value = atom->lmap->find(typestr,Atom::IMPROPER);
+    } else {
+      print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
+    }
+
+    if (value == -1)
+      print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula",
+                                         kind, typestr), ivar);
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      Tree *newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      newtree->first = newtree->second = nullptr;
+      newtree->nextra = 0;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
   }
 
   // delete stored args
diff --git a/src/write_data.cpp b/src/write_data.cpp
index c2c59fd046..447399c65f 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "force.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "output.h"
@@ -71,6 +72,8 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  lmapflag = 1;
+  atom->types_style = Atom::NUMERIC;
   int noinit = 0;
 
   int iarg = 1;
@@ -90,6 +93,15 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
+    } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
+      lmapflag = 0;
+      iarg++;
+    } else if (strcmp(arg[iarg],"types") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal write_data command");
+      if (strcmp(arg[iarg+1],"numeric") == 0) atom->types_style = Atom::NUMERIC;
+      else if (strcmp(arg[iarg+1],"labels") == 0) atom->types_style = Atom::LABELS;
+      else error->all(FLERR,"Illegal write_data command");
+      iarg += 2;
     } else error->all(FLERR,"Illegal write_data command");
   }
 
@@ -181,9 +193,11 @@ void WriteData::write(const std::string &file)
   }
 
   // proc 0 writes header, ntype-length arrays, force fields
+  // label map must come before coeffs
 
   if (me == 0) {
     header();
+    if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp);
     type_arrays();
     if (coeffflag) force_fields();
   }
diff --git a/src/write_data.h b/src/write_data.h
index bd98a962a3..74466dae05 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -35,6 +35,7 @@ class WriteData : public Command {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int lmapflag;
   FILE *fp;
   bigint nbonds_local, nbonds;
   bigint nangles_local, nangles;
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index bd21f65a3f..828d9e6057 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -26,6 +26,7 @@
 #include "force.h"
 #include "group.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -523,6 +524,10 @@ void WriteRestart::header()
 void WriteRestart::type_arrays()
 {
   if (atom->mass) write_double_vec(MASS,atom->ntypes,&atom->mass[1]);
+  if (atom->labelmapflag) {
+    write_int(LABELMAP,atom->labelmapflag);
+    atom->lmap->write_restart(fp);
+  }
 
   // -1 flag signals end of type arrays
 
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
index a6f1615809..63224db0f1 100644
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ b/tools/msi2lmp/src/WriteDataFile.c
@@ -207,7 +207,7 @@ void WriteDataFile(char *nameroot)
         for ( j = 0; j < 6; j++)
           fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
 
-        if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
+        if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
                               atomtypes[dihedraltypes[i].types[0]].potential,
                               atomtypes[dihedraltypes[i].types[1]].potential,
                               atomtypes[dihedraltypes[i].types[2]].potential,
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index 297bd11054..858e6068e0 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -33,6 +33,11 @@ add_executable(test_set_property test_set_property.cpp)
 target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
 add_test(NAME SetProperty COMMAND test_set_property)
 
+add_executable(test_labelmap test_labelmap.cpp)
+target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
+add_test(NAME Labelmap COMMAND test_labelmap)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp
new file mode 100644
index 0000000000..f847beba13
--- /dev/null
+++ b/unittest/commands/test_labelmap.cpp
@@ -0,0 +1,319 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "info.h"
+#include "label_map.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class LabelMapTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "LabelMapTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+};
+
+TEST_F(LabelMapTest, Atoms)
+{
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(domain->box_exist, 1);
+    EXPECT_EQ(atom->lmap, nullptr);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(utils::expand_type(FLERR, "C1", Atom::ATOM, lmp), nullptr);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("mass * 1.0");
+    command("mass O1 3.0");
+    command("mass N1 2.0");
+    command("mass H1 4.0");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_DOUBLE_EQ(atom->mass[1], 1.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 2.0);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 3.0);
+    EXPECT_DOUBLE_EQ(atom->mass[4], 4.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 1 C1 2 N2 3 ' O#' 1 C1 4 H# 2 N3"); // second '#' starts comment
+    command("mass \"O#\" 10.0");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("O#", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("H", Atom::ATOM), 4);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 10.0);
+
+    EXPECT_EQ(utils::expand_type(FLERR, "1", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*3", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr);
+
+    auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("3"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Atom type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ATOM, lmp););
+
+    TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
+                 command("labelmap atom 0 C1"););
+    TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
+                 command("labelmap atom 5 C1"););
+    TEST_FAILURE(".*ERROR: Type label string 1C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 1C"););
+    TEST_FAILURE(".*ERROR: Type label string #C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 '#C'"););
+    TEST_FAILURE(".*ERROR: Type label string CA CB for atom type 1 is invalid.*",
+                 command("labelmap atom 1 ' CA CB '"););
+    TEST_FAILURE(".*ERROR: Type label string \\*C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 *C"););
+    TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
+                 command("labelmap atom 1 N2"););
+
+    TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
+                 command("labelmap bond 1 C1-C1"););
+    TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
+                 command("labelmap angle 1 C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
+                 command("labelmap dihedral 1 C1-C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
+                 command("labelmap improper 1 C1-C1-C1-C1"););
+
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 atom 2 C2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom bond"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write filename xxx"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom 1"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 3 C1 2 N2");
+    END_HIDE_OUTPUT();
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 \"C1'\" 2 'C2\"' 3 \"\"\"C1'-C2\" \"\"\" 4 \"\"\" C2\"-C1'\"\"\"");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1'", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("C2\"", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1'-C2\"", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("C2\"-C1'", Atom::ATOM), 4);
+}
+
+TEST_F(LabelMapTest, Topology)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(atom->nbonds, 0);
+    EXPECT_EQ(atom->nangles, 0);
+    EXPECT_EQ(atom->ndihedrals, 0);
+    EXPECT_EQ(atom->nimpropers, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("mass C1 12.0");
+    command("mass \"N2'\" 14.0");
+    command("labelmap write labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[1], 12.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 14.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("include labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    platform::unlink("labelmap_topology.inc");
+
+    auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1", Atom::ANGLE, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::DIHEDRAL, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::IMPROPER, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Bond type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::BOND, lmp););
+    TEST_FAILURE(".*ERROR: Angle type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ANGLE, lmp););
+    TEST_FAILURE(".*ERROR: Dihedral type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::DIHEDRAL, lmp););
+    TEST_FAILURE(".*ERROR: Improper type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::IMPROPER, lmp););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 848331abe2..a64a75e2fe 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -33,10 +33,10 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
+using MathConst::MY_PI;
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
-using MathConst::MY_PI;
 
 class VariableTest : public LAMMPSTest {
 protected:
@@ -196,8 +196,10 @@ TEST_F(VariableTest, CreateDelete)
 
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
     TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
-    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*", command("variable dummy delete xxx"););
-    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*", command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*",
+                 command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*",
+                 command("variable dummy loop -1"););
     TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
     TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
@@ -402,8 +404,9 @@ TEST_F(VariableTest, Functions)
                  command("print \"$(extract_setting()\""););
     TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
                  command("print \"$(extract_setting(one,two))\""););
-    TEST_FAILURE(".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
-                 command("print \"$(extract_setting(nprocs))\""););
+    TEST_FAILURE(
+        ".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
+        command("print \"$(extract_setting(nprocs))\""););
 }
 
 TEST_F(VariableTest, IfCommand)
@@ -576,6 +579,65 @@ TEST_F(VariableTest, NextCommand)
     TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
                  command("next five four"););
 }
+
+TEST_F(VariableTest, Label2TypeAtomic)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal label2type(atom,N1)");
+    command("variable t3 equal label2type(atom,O1)");
+    command("variable t4 equal label2type(atom,H1)");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
+    ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
+
+    TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*",
+                 command("print \"${t1}\""););
+    TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
+                 variable->compute_equal("label2type(bond,H1)"););
+}
+
+TEST_F(VariableTest, Label2TypeMolecular)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal \"label2type(atom,N2')\"");
+    command("variable b1 equal label2type(bond,C1-N2)");
+    command("variable b2 equal label2type(bond,[C1][C1])");
+    command("variable a1 equal label2type(angle,C1-N2-C1)");
+    command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
+    command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
+    command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
diff --git a/unittest/force-styles/tests/data.dielectric b/unittest/force-styles/tests/data.dielectric
new file mode 100644
index 0000000000..668a4292fb
--- /dev/null
+++ b/unittest/force-styles/tests/data.dielectric
@@ -0,0 +1,223 @@
+LAMMPS data file via write_data, version 5 May 2020, timestep = 0
+
+29 atoms
+5 atom types
+24 bonds
+5 bond types
+30 angles
+4 angle types
+31 dihedrals
+5 dihedral types
+2 impropers
+2 improper types
+
+ -6.024572 8.975428  xlo xhi
+ -7.692866 7.307134  ylo yhi
+ -8.086924 6.913076  zlo zhi
+
+Masses
+
+1 12.0107
+2 4.00794
+3 14.0067
+4 15.9994
+5 15.9994
+
+Pair Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Bond Coeffs # zero
+
+1 1.5
+2 1.1
+3 1.3
+4 1.2
+5 1
+
+Angle Coeffs # zero
+
+1 110.1
+2 111
+3 120
+4 108.5
+
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
+Atoms # dielectric
+
+10 2 1  7.0000000000000007e-02  2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+11 2 2  8.9999999999999997e-02  1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+12 2 1 -2.7000000000000002e-01  3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+13 2 2  8.9999999999999997e-02  4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+14 2 2  8.9999999999999997e-02  2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 2 1 2  3.1000000000000000e-01  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 4 1 2  8.9999999999999997e-02 -1.5771614164685133e+00  1.4915333140468066e+00 -1.2487126845040522e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 6 1 1  5.1000000000000001e-01  2.9412607937706009e-01  2.2719282656652909e-01 -1.2843094067857870e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 7 1 4 -5.1000000000000001e-01  3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+19 3 2  4.2359999999999998e-01  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+15 2 2  8.9999999999999997e-02  2.9756315249791303e+00  5.6334269722969288e-01 -1.2437650754599008e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+18 3 4 -8.4719999999999995e-01  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+20 3 2  4.2359999999999998e-01  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 8 2 3 -4.6999999999999997e-01  1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 9 2 2  3.1000000000000000e-01  1.3777459838125838e+00 -2.5366338669522998e-01  2.6877644730326306e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+16 2 1  5.1000000000000001e-01  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+17 2 4 -5.1000000000000001e-01  2.2309964792710639e+00 -2.1022918943319384e+00  1.1491948328949437e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 5 1 2  8.9999999999999997e-02 -8.9501761359359255e-01  9.3568128743071344e-01  4.0227731871484346e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+21 4 5 -8.4719999999999995e-01  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+22 4 2  4.2359999999999998e-01  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+23 4 2  4.2359999999999998e-01  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+24 5 5 -8.4719999999999995e-01  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+25 5 2  4.2359999999999998e-01  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+26 5 2  4.2359999999999998e-01  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+28 6 2  4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+29 6 2  4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+
+Velocities
+
+1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
+2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
+3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
+4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
+5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
+6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
+7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
+8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
+9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
+10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
+11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
+14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
+16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
+17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
+18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
+20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
+21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
+22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
+23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
+24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
+25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
+26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
+27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
+28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
+29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
+
+Bonds
+
+1 5 1 2
+2 3 1 3
+3 2 3 4
+4 2 3 5
+5 1 3 6
+6 3 6 8
+7 4 6 7
+8 5 8 9
+9 3 8 10
+10 2 10 11
+11 1 10 12
+12 1 10 16
+13 2 12 13
+14 2 12 14
+15 2 12 15
+16 4 16 17
+17 5 18 19
+18 5 18 20
+19 5 21 22
+20 5 21 23
+21 5 24 25
+22 5 24 26
+23 5 27 28
+24 5 27 29
+
+Angles
+
+1 4 2 1 3
+2 4 1 3 5
+3 4 1 3 4
+4 4 1 3 6
+5 4 4 3 5
+6 2 5 3 6
+7 2 4 3 6
+8 3 3 6 7
+9 3 3 6 8
+10 3 7 6 8
+11 2 6 8 9
+12 2 9 8 10
+13 3 6 8 10
+14 2 8 10 11
+15 3 8 10 16
+16 2 11 10 12
+17 1 12 10 16
+18 1 8 10 12
+19 2 11 10 16
+20 2 10 12 15
+21 2 10 12 14
+22 2 10 12 13
+23 4 13 12 15
+24 4 13 12 14
+25 4 14 12 15
+26 4 10 16 17
+27 1 19 18 20
+28 1 22 21 23
+29 1 25 24 26
+30 1 28 27 29
+
+Dihedrals
+
+1 2 2 1 3 6
+2 2 2 1 3 4
+3 3 2 1 3 5
+4 1 1 3 6 8
+5 1 1 3 6 7
+6 5 4 3 6 8
+7 5 4 3 6 7
+8 5 5 3 6 8
+9 5 5 3 6 7
+10 4 3 6 8 9
+11 3 3 6 8 10
+12 3 7 6 8 9
+13 4 7 6 8 10
+14 2 6 8 10 12
+15 2 6 8 10 16
+16 2 6 8 10 11
+17 2 9 8 10 12
+18 4 9 8 10 16
+19 5 9 8 10 11
+20 5 8 10 12 13
+21 1 8 10 12 14
+22 5 8 10 12 15
+23 4 8 10 16 17
+24 5 11 10 12 13
+25 5 11 10 12 14
+26 5 11 10 12 15
+27 2 11 10 16 17
+28 2 12 10 16 17
+29 5 16 10 12 13
+30 5 16 10 12 14
+31 5 16 10 12 15
+
+Impropers
+
+1 1 6 3 8 7
+2 2 8 6 10 9
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
index 3564dabf02..5ae9df3a06 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
@@ -1,6 +1,5 @@
 ---
 lammps_version: 3 Aug 2022
-tags: generated
 date_generated: Mon Aug 15 01:14:02 2022
 epsilon: 4e-14
 skip_tests:
diff --git a/unittest/force-styles/tests/in.dielectric b/unittest/force-styles/tests/in.dielectric
new file mode 100644
index 0000000000..1df2f6b785
--- /dev/null
+++ b/unittest/force-styles/tests/in.dielectric
@@ -0,0 +1,30 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+variable  bond_factor     index  0.10
+variable  angle_factor    index  0.25
+variable  dihedral_factor index  0.50
+variable  units           index  real
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.dielectric
+variable  pair_style      index 'zero 8.0'
+variable  bond_style      index zero
+variable  angle_style     index zero
+variable  dihedral_style  index zero
+variable  improper_style  index zero
+variable  t_target        index 100.0
+
+atom_style       dielectric
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+units            ${units}
+timestep         0.1
+newton           ${newton_pair} ${newton_bond}
+special_bonds    lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
+
+pair_style       ${pair_style}
+bond_style       ${bond_style}
+angle_style      ${angle_style}
+dihedral_style   ${dihedral_style}
+improper_style   ${improper_style}
+
+read_data        ${data_file}
diff --git a/unittest/force-styles/tests/kspace-msm_dielectric.yaml b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
new file mode 100644
index 0000000000..1c23e9ceef
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 10 Feb 2021
+tags: slow
+date_generated: Fri Feb 26 23:09:26 2021
+epsilon: 5e-11
+prerequisites: ! |
+  atom dielectric
+  pair coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: coul/msm/dielectric 12.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -1.2431042274554520e-01  1.9802439635164294e-02 -1.2934560805652109e-01
+    2  2.8269278524385981e-02 -3.4942207920179560e-02  1.0640770297542697e-01
+    3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
+    4  4.7243507011203875e-02  5.7225810677036214e-03  2.2981157415777751e-02
+    5  4.3987668885808254e-02  2.8248082526437083e-03  1.9808257579061947e-02
+    6  8.8800593109410506e-02  3.0616972893154053e-02  1.7757857593900081e-01
+    7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
+    8  1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
+    9 -1.8208650616643934e-02  2.4182790534936032e-02  9.4524210516868185e-02
+   10 -2.0672900504789076e-02  1.6267660397450753e-02  3.1642325617085749e-02
+   11 -2.6077347154308362e-02  2.5698647975433354e-02  3.9926142487441321e-02
+   12  1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
+   13 -5.8109748793923867e-02  2.0198435165201065e-02  4.3686597342588833e-02
+   14 -4.1188291677340401e-02  1.5483839448333378e-02  3.3581503274580475e-02
+   15 -4.1921005103050787e-02  4.6161233544482179e-03  4.0635456166781297e-02
+   16 -2.2170937444674826e-01  1.5851926934095659e-01  1.9868545500611781e-01
+   17  1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
+   18  2.9446307550914391e-01  2.1107871134197267e-01 -2.3822295188757561e-01
+   19 -1.1497979411501752e-01 -9.8017275380857638e-02  6.3040972959571770e-02
+   20 -1.7622648355130471e-01 -1.3725908418675883e-01  1.0944379079200225e-01
+   21  3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
+   22 -2.1179780459421113e-01  1.1630259668318758e-01  5.7538328830163223e-02
+   23 -1.5378773433013196e-01  8.2471585685037790e-02  8.8670855699777451e-02
+   24  2.1889058460877792e-01  1.9224905198267170e-01  2.0132393658378891e-01
+   25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
+   26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
+   27 -3.3273527730870717e-01  2.9848870486028883e-02 -1.1257620438329453e-01
+   28  2.1291483938325045e-01 -4.0520384302646095e-02  8.8122927793408815e-02
+   29  1.5537778047382528e-01  2.1826593660998664e-02  4.1685376599454566e-02
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -1.2395679232547130e-01  2.0146109106531619e-02 -1.2827365729808804e-01
+    2  2.7886755727419794e-02 -3.5343748985890343e-02  1.0575224704522333e-01
+    3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03
+    4  4.7257086969317325e-02  5.6839684424246639e-03  2.2777634266735503e-02
+    5  4.3963228900686525e-02  2.8319210572596903e-03  1.9581568716000513e-02
+    6  8.8542111460945233e-02  3.0663687272810280e-02  1.7623835677487854e-01
+    7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01
+    8  1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01
+    9 -1.8485411346972853e-02  2.4302377543661862e-02  9.3708642953056934e-02
+   10 -2.0733723484382856e-02  1.6330981289874657e-02  3.1460670609309009e-02
+   11 -2.6150839514591746e-02  2.5829754004203991e-02  3.9722511565340235e-02
+   12  1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01
+   13 -5.8193952783161113e-02  2.0243309422281770e-02  4.3465650724609249e-02
+   14 -4.1278872269097378e-02  1.5532496933615860e-02  3.3394515434061488e-02
+   15 -4.1987051617676026e-02  4.5853844307510777e-03  4.0398393863355121e-02
+   16 -2.2207024887164900e-01  1.5899349683620562e-01  1.9759979720199139e-01
+   17  1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02
+   18  2.9554517271933162e-01  2.1285036802508378e-01 -2.3751859151483867e-01
+   19 -1.1535768373316745e-01 -9.8724859420955033e-02  6.3073202014246779e-02
+   20 -1.7685479806222060e-01 -1.3828729248251947e-01  1.0929448326376728e-01
+   21  3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01
+   22 -2.1209914094730067e-01  1.1729389051786178e-01  5.7400236525319739e-02
+   23 -1.5388644254257433e-01  8.3394125813440953e-02  8.8340605318399698e-02
+   24  2.1948400481473562e-01  1.9247712275756429e-01  2.0106466883697480e-01
+   25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02
+   26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01
+   27 -3.3281163635093119e-01  2.9767190575698314e-02 -1.1185904907137413e-01
+   28  2.1299846015761997e-01 -4.0390340379764550e-02  8.7603408024505169e-02
+   29  1.5539855333679903e-01  2.1856782655404510e-02  4.1246381941839563e-02
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
new file mode 100644
index 0000000000..2ad84b3478
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 2 Jun 2022
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 1.5e-13
+skip_tests:
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.dielectric
+pair_style: coul/long/dielectric 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -9.5704063239170824e-03  1.3440401839656547e-03  3.9938351166047105e-03
+    2  4.2546747552535428e-03 -4.6394704924901569e-03 -1.8639383905026156e-03
+    3 -6.2689436339003596e-04 -1.1923832294754119e-04  3.1024334072044251e-04
+    4  2.8904653542133046e-03  4.0048286752677591e-04 -1.1881079811383200e-03
+    5  2.8067481142527392e-03  1.1249538111229643e-03 -7.8992757739952202e-04
+    6  1.0523465137115526e-02  5.7444835008325897e-03 -9.4171156316220847e-03
+    7 -6.0442808532858950e-03 -5.8528007629445105e-03  5.2900162100588104e-03
+    8 -2.9095138717290920e-03 -9.0050388447901180e-03  4.4014558257614057e-03
+    9  3.2886707142652893e-03  4.4648703522243427e-03  3.8291771586486379e-04
+   10 -9.0909991198697099e-04  1.7647045143455965e-03 -2.4537591861546526e-06
+   11 -1.5002813696751375e-03  2.4776755287400877e-03 -2.6041426800205674e-04
+   12  8.2255495247906246e-03 -6.8126223463819621e-03 -8.3464377417941820e-04
+   13 -2.8154328633420100e-03  1.8626508137035600e-03  9.2570078297929057e-04
+   14 -2.9991011482475407e-03  2.2193552769033294e-03  4.5675765704394564e-04
+   15 -2.4422674405748931e-03  1.3779216258678446e-03  1.5087422119394080e-04
+   16 -6.3065226817821248e-03  8.0994785421873144e-03  7.7948169511488970e-03
+   17  2.1712932472423164e-03 -7.7092752926742779e-03 -9.9843183915653676e-03
+   18  1.2250633518865794e-02  2.3931580719148072e-02 -2.3032783639349450e-02
+   19 -4.5739325868170509e-03 -1.2083425237677518e-02  1.3127920656307673e-02
+   20 -6.3509675186534543e-03 -1.1554317452880160e-02  1.2513366661911501e-02
+   21  7.2370604334770303e-03  9.4214770437382137e-03 -2.0582480710702272e-02
+   22 -5.0302962829462793e-03 -2.3954421805390562e-03  9.6853611331667918e-03
+   23 -3.1397831881129165e-03 -4.7636081827106625e-03  9.7394906276265063e-03
+   24  9.1592606135343238e-04  2.7705153422388124e-02 -5.8648725733196610e-03
+   25  1.9389266275156363e-03 -1.0450682262511200e-02  2.6060479368781131e-03
+   26 -3.5468346395038284e-03 -1.5670009179897540e-02  1.9825521897942600e-03
+   27 -1.3499137089964794e-02  2.6091966390167483e-02 -1.5098953238706988e-02
+   28  9.4647573055174836e-03 -1.4728281444592208e-02  8.8519568594155693e-03
+   29  6.2965813400663821e-03 -1.2246582589825026e-02  6.7066960491971583e-03
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -9.5512367296693348e-03  1.3481986228832394e-03  4.0360496920819845e-03
+    2  4.2310095077217249e-03 -4.6520267411891266e-03 -1.8873891848711444e-03
+    3 -6.2657635097199582e-04 -1.1896339414013587e-04  3.1228053952145037e-04
+    4  2.8929119769660746e-03  3.9833099588961228e-04 -1.1948966254162630e-03
+    5  2.8036607264009267e-03  1.1250824895483655e-03 -7.9977001904481899e-04
+    6  1.0517775415299555e-02  5.7363868487737019e-03 -9.4753365739491131e-03
+    7 -6.0484479858843492e-03 -5.8590676715711935e-03  5.3263656833568585e-03
+    8 -2.8902731245966352e-03 -9.0037174743433958e-03  4.4633941645762475e-03
+    9  3.2719440551636165e-03  4.4604792993012321e-03  3.4264400361289614e-04
+   10 -9.1214291344286910e-04  1.7671332579526759e-03 -1.0718060181645637e-05
+   11 -1.5036983613157409e-03  2.4849579312452809e-03 -2.6767344531034297e-04
+   12  8.2370000539625232e-03 -6.8149518655650299e-03 -7.9828139230475636e-04
+   13 -2.8188931760921637e-03  1.8650744557518759e-03  9.1426138691727598e-04
+   14 -3.0020345361480650e-03  2.2216374831535396e-03  4.4819872834903844e-04
+   15 -2.4434489580208332e-03  1.3746131141371646e-03  1.3692983090348620e-04
+   16 -6.3290560550783867e-03  8.1123385965123744e-03  7.7558668570284657e-03
+   17  2.1893044938489075e-03 -7.6981064388344927e-03 -9.9464802743007962e-03
+   18  1.2326575373962534e-02  2.4035949736671783e-02 -2.2966596407517550e-02
+   19 -4.5945299269544680e-03 -1.2120131566157018e-02  1.3105619820168259e-02
+   20 -6.3956048954198911e-03 -1.1610478112584980e-02  1.2479235193738019e-02
+   21  7.2449337028217256e-03  9.2775525645935504e-03 -2.0499726162547745e-02
+   22 -5.0276728424607717e-03 -2.3257295140813555e-03  9.6505434927086856e-03
+   23 -3.1414718347009523e-03 -4.7050318098388480e-03  9.7005400386281204e-03
+   24  9.4171169493705606e-04  2.7631000472134227e-02 -5.8324765686082400e-03
+   25  1.9197188048042241e-03 -1.0419799501124184e-02  2.5868533348110123e-03
+   26 -3.5519466566892540e-03 -1.5629585791677170e-02  1.9678442785116389e-03
+   27 -1.3518109991418836e-02  2.6086722910789121e-02 -1.5022292876012720e-02
+   28  9.4744709425719827e-03 -1.4720145605462569e-02  8.8095347267501904e-03
+   29  6.3041275904037030e-03 -1.2247723292768253e-02  6.6654758184014956e-03
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
new file mode 100644
index 0000000000..351583833e
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 2 Jun 2022
+tags: slow
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 2.5e-13
+skip_tests: intel
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/disp/dielectric 1.0e-5
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..015f1efbf9
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 1e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1
+  2 2 7.0
+  2 3 7.5
+  3 3
+  4 4 8.0
+  5 5
+extract: ! |
+  cut_coul 2
+natoms: 29
+init_vdwl: 0
+init_coul: -1.6270720580997668
+init_stress: ! |-
+  -3.5713714207793729e-01 -2.8078935505683300e-01 -9.8914556096499540e-01 -7.2262043240912760e-02 -1.2264220430160169e-01  4.5748472823212760e-02
+init_forces: ! |2
+    1  3.8969278764694713e-02 -1.0246334132546393e-03  7.4206330179761026e-03
+    2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02
+    3 -2.6973608856894799e-04 -1.5002594313647160e-03  5.2813178596309521e-04
+    4  8.9662063621354137e-04  1.7643306885217823e-04 -5.3680195131562483e-03
+    5 -6.9342562701838577e-03  1.2264882646071867e-02 -1.3569098786614022e-03
+    6  3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02
+    7 -5.7191356035078871e-03  1.3045634164130269e-02  6.7754689993642384e-02
+    8 -2.9718083669643798e-02  7.2727093180817270e-02  4.2243873275634086e-02
+    9  3.1789583921195103e-02 -9.8651998343020422e-02  2.8717723394066582e-02
+   10 -5.1067808250566862e-03  7.3934394012401834e-03 -3.5334581341062892e-03
+   11 -1.6844266093789088e-02  2.2293015808582266e-02 -7.1243259593589334e-03
+   12  5.7572504009300952e-02 -1.3308179061057249e-02  2.2098332489433652e-02
+   13 -5.3720613841083276e-03  4.3657854099130224e-03  1.8555178030664056e-03
+   14 -2.1973243711431761e-02  1.0322839978677868e-02  3.4951863342062546e-03
+   15  5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02
+   16 -1.8288281884380322e-02 -6.3875839946378118e-03  4.8674090580776146e-02
+   17 -4.2213783031065884e-02  8.9535611157287601e-02 -1.2129715116075911e-01
+   18 -5.8126235563822183e-03  1.8205768400956471e-01 -1.6618574733715125e-01
+   19  3.1593965218707880e-02 -2.5150637821907903e-02  1.3136720115037517e-01
+   20 -5.6272372172188848e-02 -6.7250121511075012e-02  9.3456324515715367e-02
+   21  6.9952408748007414e-02  2.8056259338065222e-02 -1.7811685153312032e-01
+   22  2.4999207017236989e-02 -1.6635890602519493e-02  1.1474919942476801e-01
+   23 -7.7177080204682058e-02 -6.7734866104500482e-02  7.1667456048558287e-02
+   24 -2.6517940754153507e-02  2.0371901343696727e-01 -1.0477951882351583e-01
+   25  5.5476284150380126e-02 -7.1938288352785110e-02  6.7995800159027120e-02
+   26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02
+   27 -6.4051467101888859e-02  1.8163546376478723e-01 -6.5777131190689814e-02
+   28  9.3967890617017130e-02 -7.7834513810279476e-02  6.4029117642704053e-02
+   29 -2.2480005763165722e-02 -1.0559672149328110e-01  1.2773655773676701e-03
+run_vdwl: 0
+run_coul: -1.6279844338440619
+run_stress: ! |-
+  -3.5884511139918035e-01 -2.8085342226235216e-01 -9.8828590018253004e-01 -7.2896447086299526e-02 -1.2402649890512313e-01  4.4478009742746190e-02
+run_forces: ! |2
+    1  3.8998940510124883e-02 -9.9335721351631948e-04  7.5194893057167547e-03
+    2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02
+    3 -2.7096175843409592e-04 -1.5058130591018063e-03  5.2836414640139505e-04
+    4  9.1509088372596211e-04  1.7565022910291986e-04 -5.3864454603514567e-03
+    5 -6.9227097121450504e-03  1.2268329346267551e-02 -1.3755742929802191e-03
+    6  3.4985360414218375e-02 -6.5098418591521934e-02 -5.1635766701810561e-02
+    7 -5.6837337590225565e-03  1.2960003036661474e-02  6.7587550645274774e-02
+    8 -2.9554241666170503e-02  7.2645593425338620e-02  4.2315040009575700e-02
+    9  3.1740453111601487e-02 -9.8735486009139381e-02  2.8800352343835975e-02
+   10 -5.1150696583262146e-03  7.3888397241221515e-03 -3.5573833210676606e-03
+   11 -1.6843460984247334e-02  2.2304487259702525e-02 -7.1066220435402547e-03
+   12  5.7578786217636020e-02 -1.3289528590667673e-02  2.2169337456854860e-02
+   13 -5.3914355339089587e-03  4.3479916222814814e-03  1.8435970296558886e-03
+   14 -2.1980924862075129e-02  1.0346259172502811e-02  3.4972212533679603e-03
+   15  5.9716302120347443e-03 -2.7716690498504320e-04 -1.8769428665793817e-02
+   16 -1.8313254373362897e-02 -6.3755156908270189e-03  4.8624598933467815e-02
+   17 -4.2234002922777805e-02  8.9692275403849359e-02 -1.2135319243926365e-01
+   18 -6.6047567089239489e-03  1.8123360864653804e-01 -1.6541512462842878e-01
+   19  3.2209502117907324e-02 -2.4647338596010374e-02  1.3159027407059617e-01
+   20 -5.6078558470800607e-02 -6.6914262640868860e-02  9.2473232017072082e-02
+   21  7.0113224905005336e-02  2.7597233530514690e-02 -1.7802511887564279e-01
+   22  2.5428861163362564e-02 -1.6245400458843602e-02  1.1482535093513113e-01
+   23 -7.7750413052134898e-02 -6.7709008035909360e-02  7.1495473475670382e-02
+   24 -2.6922553723502204e-02  2.0404525778535060e-01 -1.0509187319606532e-01
+   25  5.6143083191674117e-02 -7.1840045498035035e-02  6.8585168460760002e-02
+   26 -3.9581615146914148e-02 -1.4925314633281192e-01 -2.0354055075273672e-02
+   27 -6.4367318662883727e-02  1.8189807095953728e-01 -6.5475178095861092e-02
+   28  9.4278607870065576e-02 -7.7938627869362773e-02  6.3984738236822089e-02
+   29 -2.2498484464890389e-02 -1.0577249139886814e-01  1.0148939898702580e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
new file mode 100644
index 0000000000..1233db733a
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.708394739954706
+init_stress: ! |-
+  -4.4682500146741194e-01 -8.6047509216713802e-01 -6.4553825218803351e-01  1.0922786061031881e-01 -7.4123098855942093e-02  1.7858417444213537e-01
+init_forces: ! |2
+    1  4.0718617791585518e-02 -8.6848060265624916e-03  1.2223963574482556e-02
+    2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02
+    3 -1.6299293500063886e-04 -1.6000702244690730e-03  6.5180280243197183e-04
+    4  3.8377792378158993e-04  6.3348003204196453e-04 -5.7533095923449212e-03
+    5 -7.6125358311800694e-03  1.2686938137510954e-02 -2.0153527368468776e-03
+    6  3.8469082962678217e-02 -6.5217854057375985e-02 -6.0006359647611696e-02
+    7 -7.7228666498734971e-03  7.3276096021923781e-03  7.0113295285282914e-02
+    8 -2.9689393609897214e-02  7.0304582267010446e-02  4.8930711596521993e-02
+    9  3.1439386330386662e-02 -9.6683916954682286e-02  2.4353513684989982e-02
+   10 -4.7620897146457382e-03  7.6119123898980099e-03 -4.7156704941444111e-03
+   11 -1.6681209782508977e-02  1.8797255312384263e-02 -1.2001959564574555e-02
+   12  5.3106685964160905e-02 -1.6172054781054886e-02  2.8869888289774749e-02
+   13 -3.3598227957416247e-03  2.1096459367165553e-03 -2.2262167045026928e-03
+   14 -2.0775058289170645e-02  8.5438630191695206e-03 -8.3516208228363430e-04
+   15  5.0159376724109236e-03 -1.7282069828867155e-03 -1.8726535698268827e-02
+   16 -1.4987370854910899e-02  5.2138066289255068e-03  3.9381960957419616e-02
+   17 -4.2162872780614584e-02  9.6684374783728350e-02 -1.2029505512080804e-01
+   18  1.3722003500117458e-02  1.0609244077520950e-01 -1.5675758800594211e-01
+   19  3.1573730584433378e-02 -1.9969747895520411e-02  9.9776252863569420e-02
+   20 -5.3229155813995434e-02 -8.0176573696013206e-02  7.7642936492535258e-02
+   21  3.6006048272019135e-02  9.1617299886146766e-02 -1.6995412990158698e-01
+   22  2.9437208813316601e-02 -1.5715339379487880e-02  1.1148654601095871e-01
+   23 -7.8603977235563102e-02 -6.2881181091032051e-02  7.0626713065279415e-02
+   24 -2.9177741668964835e-02  1.9056323322159069e-01 -7.9400826479073275e-02
+   25  5.5745163826299682e-02 -6.4691903733206671e-02  6.4895507112163825e-02
+   26 -3.4790078229010590e-02 -1.3383426931487952e-01  1.4124310062255840e-02
+   27 -4.0921803565278178e-02  2.0976460822257670e-01 -8.0511377954894908e-02
+   28  7.9094836612276023e-02 -9.1920739351317601e-02  7.0131183449478468e-02
+   29 -2.8350621313942739e-02 -1.1253496829002332e-01  6.0979130852948926e-03
+run_vdwl: 0
+run_coul: -14.71783473652635
+run_stress: ! |-
+  -4.4852030899131456e-01 -8.6065441058496228e-01 -6.4453725069726231e-01  1.0854806534578959e-01 -7.5572045511377264e-02  1.7722268039484423e-01
+run_forces: ! |2
+    1  4.0736613047264239e-02 -8.6547341993472946e-03  1.2288479044148651e-02
+    2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02
+    3 -1.6446952419070618e-04 -1.6055882223535436e-03  6.5048219958935565e-04
+    4  4.0248203472264383e-04  6.3247350793437646e-04 -5.7657542025619998e-03
+    5 -7.5995659142657863e-03  1.2689746536036410e-02 -2.0266752696882656e-03
+    6  3.8393761232536808e-02 -6.5134688704732907e-02 -5.9880836394182894e-02
+    7 -7.6877772986243542e-03  7.2548601813971787e-03  6.9907702608312194e-02
+    8 -2.9533992536434892e-02  7.0233119570818833e-02  4.8956063510027403e-02
+    9  3.1396779561556953e-02 -9.6773338097016826e-02  2.4466214261375879e-02
+   10 -4.7690212201087429e-03  7.6052730356584624e-03 -4.7330631502984777e-03
+   11 -1.6678433826489383e-02  1.8807312151992283e-02 -1.1975743752775898e-02
+   12  5.3105413140669855e-02 -1.6147554360061076e-02  2.8915728013515128e-02
+   13 -3.3767990177223034e-03  2.0907700242810186e-03 -2.2311179530814258e-03
+   14 -2.0781183289094309e-02  8.5652808548341407e-03 -8.2493674898999748e-04
+   15  5.0465805766285697e-03 -1.7643272635958058e-03 -1.8783423404516532e-02
+   16 -1.5003807185207109e-02  5.2082898138609123e-03  3.9382246972384474e-02
+   17 -4.2185258312420378e-02  9.6842681075127418e-02 -1.2038012463575014e-01
+   18  1.2902805802065266e-02  1.0524773985780653e-01 -1.5602711794141519e-01
+   19  3.2199490062134184e-02 -1.9459545867486459e-02  9.9997355707979754e-02
+   20 -5.3015220417372673e-02 -7.9815726773032794e-02  7.6665387129688234e-02
+   21  3.6166175558857296e-02  9.1210569776501604e-02 -1.6989964928929338e-01
+   22  2.9864650987965636e-02 -1.5346336420997815e-02  1.1157901001651836e-01
+   23 -7.9174213877052146e-02 -6.2875806663683184e-02  7.0468389553018623e-02
+   24 -2.9597989772195521e-02  1.9091672222994871e-01 -7.9730945645722945e-02
+   25  5.6423745282354124e-02 -6.4609452383197569e-02  6.5504044877983475e-02
+   26 -3.5020899736745936e-02 -1.3423140162815500e-01  1.3923926318076926e-02
+   27 -4.1227240547854038e-02  2.1003029538655682e-01 -8.0241324887319457e-02
+   28  7.9405192117892806e-02 -9.2021040250254205e-02  7.0103551793884639e-02
+   29 -2.8376413316394705e-02 -1.1270986668936725e-01  5.8527210099402031e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
new file mode 100644
index 0000000000..52fb0dd450
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.7083948637962
+init_stress: ! |-
+  -4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01  1.0922781028842514e-01 -7.4123017150187639e-02  1.7858412765344514e-01
+init_forces: ! |2
+    1  4.0718629303545417e-02 -8.6848345072482007e-03  1.2223950255874087e-02
+    2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02
+    3 -1.6299453906738564e-04 -1.6000675820772199e-03  6.5180434461624393e-04
+    4  3.8377477242138914e-04  6.3347869304757444e-04 -5.7533088290839026e-03
+    5 -7.6125430847795500e-03  1.2686934872739527e-02 -2.0153478530481024e-03
+    6  3.8469079778974721e-02 -6.5217837001378190e-02 -6.0006366076055834e-02
+    7 -7.7228837940251007e-03  7.3276071680954949e-03  7.0113285173821829e-02
+    8 -2.9689373387361249e-02  7.0304584111449783e-02  4.8930705184739083e-02
+    9  3.1439386239387052e-02 -9.6683921399452866e-02  2.4353520496461851e-02
+   10 -4.7620906912803074e-03  7.6119024857069402e-03 -4.7156599507792189e-03
+   11 -1.6681215502655784e-02  1.8797258567450001e-02 -1.2001962916228600e-02
+   12  5.3106686222648157e-02 -1.6172060907788301e-02  2.8869902168035012e-02
+   13 -3.3598200726315313e-03  2.1096486287416260e-03 -2.2262187405096292e-03
+   14 -2.0775061858630935e-02  8.5438679055167797e-03 -8.3516353465867246e-04
+   15  5.0159397668908118e-03 -1.7282027262685239e-03 -1.8726539463839696e-02
+   16 -1.4987375069672539e-02  5.2138193624810848e-03  3.9381960411477526e-02
+   17 -4.2162875036932647e-02  9.6684357122641090e-02 -1.2029503611875349e-01
+   18  1.3721995660096516e-02  1.0609242960150758e-01 -1.5675756704096369e-01
+   19  3.1573739741894577e-02 -1.9969735840308162e-02  9.9776249136363043e-02
+   20 -5.3229166775010925e-02 -8.0176579593933817e-02  7.7642933948796178e-02
+   21  3.6006059825720742e-02  9.1617292454743010e-02 -1.6995414461455080e-01
+   22  2.9437216651728701e-02 -1.5715329965787339e-02  1.1148655631599073e-01
+   23 -7.8603996380307795e-02 -6.2881183639271601e-02  7.0626713709282071e-02
+   24 -2.9177736919177188e-02  1.9056323899062622e-01 -7.9400803870844916e-02
+   25  5.5745168053398866e-02 -6.4691901344630195e-02  6.4895503807129745e-02
+   26 -3.4790087336250719e-02 -1.3383428087909088e-01  1.4124296970789499e-02
+   27 -4.0921791437594210e-02  2.0976461385522538e-01 -8.0511378552231033e-02
+   28  7.9094841692925605e-02 -9.1920737966984523e-02  7.0131188951262580e-02
+   29 -2.8350626818352681e-02 -1.1253496430752330e-01  6.0979008985069527e-03
+run_vdwl: 0
+run_coul: -14.717834907673769
+run_stress: ! |-
+  -4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01  1.0854804314076144e-01 -7.5571991730931154e-02  1.7722268826576132e-01
+run_forces: ! |2
+    1  4.0736628521230313e-02 -8.6547654533287149e-03  1.2288478820629799e-02
+    2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02
+    3 -1.6447080669822618e-04 -1.6055851102309289e-03  6.5048400867261796e-04
+    4  4.0247975645484936e-04  6.3247288372521011e-04 -5.7657529806321110e-03
+    5 -7.5995742388226817e-03  1.2689743298797459e-02 -2.0266718929023856e-03
+    6  3.8393754662575760e-02 -6.5134683094689644e-02 -5.9880842512765250e-02
+    7 -7.6877886918894373e-03  7.2548677252569976e-03  6.9907685958524798e-02
+    8 -2.9533970702740747e-02  7.0233113588337642e-02  4.8956067847706120e-02
+    9  3.1396771688960518e-02 -9.6773345190941329e-02  2.4466213256827803e-02
+   10 -4.7690225276792349e-03  7.6052630149667519e-03 -4.7330532074229695e-03
+   11 -1.6678439647715954e-02  1.8807315842874456e-02 -1.1975746418129350e-02
+   12  5.3105417458152039e-02 -1.6147559896694735e-02  2.8915738640526080e-02
+   13 -3.3767965827751932e-03  2.0907733290088893e-03 -2.2311194293080337e-03
+   14 -2.0781188434689027e-02  8.5652842919134182e-03 -8.2493642991144332e-04
+   15  5.0465820851922846e-03 -1.7643242576956381e-03 -1.8783427500018771e-02
+   16 -1.5003817197243835e-02  5.2083078180583369e-03  3.9382238153523007e-02
+   17 -4.2185255608004735e-02  9.6842671020534940e-02 -1.2038011138082241e-01
+   18  1.2902796770694119e-02  1.0524772571815993e-01 -1.5602710279661905e-01
+   19  3.2199503093889435e-02 -1.9459534599638836e-02  9.9997352817517440e-02
+   20 -5.3015228248040398e-02 -7.9815730400043194e-02  7.6665376831517168e-02
+   21  3.6166184625483544e-02  9.1210563934803493e-02 -1.6989966047628491e-01
+   22  2.9864665426751754e-02 -1.5346328185442293e-02  1.1157902108122958e-01
+   23 -7.9174238360585653e-02 -6.2875810492694015e-02  7.0468389100587031e-02
+   24 -2.9597987505448745e-02  1.9091673407267659e-01 -7.9730917009396746e-02
+   25  5.6423750496706851e-02 -6.4609446175403873e-02  6.5504048625286360e-02
+   26 -3.5020905937028085e-02 -1.3423141168457395e-01  1.3923918284055540e-02
+   27 -4.1227230645270299e-02  2.1003030163502062e-01 -8.0241325665874122e-02
+   28  7.9405197583642145e-02 -9.2021039102542751e-02  7.0103557758053658e-02
+   29 -2.8376417873796106e-02 -1.1270986315500200e-01  5.8527090556668611e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..55ac82e21d
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -2.2172971529979915
+init_stress: ! |2-
+   2.1789192047888469e+03  2.1981451110187290e+03  4.6643993475530497e+03 -7.5957971667789900e+02  2.4613875798211151e+01  6.6657375281113514e+02
+init_forces: ! |2
+    1 -2.3294420995765872e+01  2.6994465150249829e+02  3.3273569913923376e+02
+    2  1.5829093411789319e+02  1.3021228374705882e+02 -1.8632945386356391e+02
+    3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02
+    4 -7.8702130499372025e+00  2.1352282956040529e+00 -5.6008212380423972e+00
+    5 -2.5246099829977968e+00 -4.0398861854152157e+00  1.2151347148105136e+01
+    6 -8.3187159492168303e+02  9.6387646547301028e+02  1.1508584380475938e+03
+    7  5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03
+    8  1.4448420837926491e+02 -1.0920203343172346e+02  3.9994818672657021e+02
+    9  7.9188734867030234e+01  8.5174357785743453e+01  3.5035047470796894e+02
+   10  5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02
+   11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00
+   12  1.7584727701368713e+01  1.0619811335621414e+01 -7.9033414578991836e+00
+   13  8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01
+   14 -3.4066383520829762e+00  6.9414041196824527e-01 -8.7509858912485736e+00
+   15 -2.0070909472290605e-01  8.4817754715280760e+00  2.9963654510440163e+00
+   16  4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03
+   17 -4.5338399021972424e+02  3.1564818799492878e+02  1.2057072634902349e+03
+   18  3.3072958725370257e-03  8.2686831829560201e-02 -1.4141521125196704e-01
+   19  2.8459875391372545e-02 -2.9094338388449888e-02  1.0007958562857909e-01
+   20 -6.1026908971505089e-02 -5.6297427422897783e-02  7.4437575547572160e-02
+   21 -7.1522837931185663e+01 -8.1589893899844739e+01  2.2571304904039144e+02
+   22 -1.0806236681683178e+02 -2.6175168695454843e+01 -1.6946188687048647e+02
+   23  1.7956661108786219e+02  1.0775461836960672e+02 -5.6231347196777250e+01
+   24  3.6549340495486632e+01 -2.1164434470324997e+02  1.1214205240399124e+02
+   25 -1.4845269285608160e+02  2.3853075761507686e+01 -1.2478778352905718e+02
+   26  1.1187525664619609e+02  1.8776504782676210e+02  1.2642307891010475e+01
+   27  5.1760890406149173e+01 -2.2686143761501393e+02  9.0772192790296970e+01
+   28 -1.8032886976019998e+02  7.7442061025399042e+01 -1.2199865251972031e+02
+   29  1.2858865665314352e+02  1.4941984445229608e+02  3.1232078244627552e+01
+run_vdwl: 719.4458960925226
+run_coul: -2.2156577501695
+run_stress: ! |2-
+   2.1325579099546162e+03  2.1540265268193689e+03  4.3966693260214452e+03 -7.3874465321305490e+02  4.1609142199223399e+01  6.2793323789270698e+02
+run_forces: ! |2
+    1 -2.0260531951381804e+01  2.6686052784433116e+02  3.2359555220480814e+02
+    2  1.5299170089009351e+02  1.2592759290794491e+02 -1.7964598235350664e+02
+    3 -1.3353652546725917e+02 -3.7923887988981301e+02 -1.4291784973471849e+02
+    4 -7.8366134415663895e+00  2.1278676750112937e+00 -5.5898964494329730e+00
+    5 -2.5083849916365812e+00 -4.0127357703699351e+00  1.2102205857291970e+01
+    6 -8.0678115807471670e+02  9.2159344278035815e+02  1.0270338070726250e+03
+    7  5.5774821870815444e+01 -3.1116354948428966e+02 -1.5746388509468688e+03
+    8  1.3450247100776051e+02 -1.0057564707130840e+02  3.8856072474290994e+02
+    9  7.6778366141014004e+01  8.2402096081899671e+01  3.3947310197303244e+02
+   10  5.2127425712041918e+02 -5.9919256607504383e+02 -1.8126358126168137e+02
+   11 -2.3745570686925803e+00 -5.8420113500500408e+00 -9.6144372705267589e+00
+   12  1.7561596535878479e+01  1.0613629923614488e+01 -8.0380519651317766e+00
+   13  8.0463786776931787e+00 -3.1758448811635676e+00 -1.4639227171188526e-01
+   14 -3.3631175465035383e+00  6.7273297497123064e-01 -8.6347855486297149e+00
+   15 -2.1870412271670844e-01  8.4996404149031815e+00  3.0200752209232498e+00
+   16  4.3474681501166117e+02 -3.1171887585935428e+02 -1.1134782385353265e+03
+   17 -4.2474141573792792e+02  2.9626134493330642e+02  1.1301272573095521e+03
+   18  2.3957681115096144e-03  8.2179971666255180e-02 -1.4027401818299437e-01
+   19  2.9063031074173674e-02 -2.8836609606349092e-02  1.0020420544989680e-01
+   20 -6.0775047707873134e-02 -5.6004629690699984e-02  7.3371184808290135e-02
+   21 -7.0448596189866336e+01 -7.9725267757565916e+01  2.2153177496901853e+02
+   22 -1.0636274410178511e+02 -2.5930893397513000e+01 -1.6634176391811641e+02
+   23  1.7679267525790843e+02  1.0564576591596762e+02 -5.5170103621208746e+01
+   24  3.8163479194199411e+01 -2.1006049447420966e+02  1.1256741714722961e+02
+   25 -1.4912825256676118e+02  2.3708553201270167e+01 -1.2542464198802914e+02
+   26  1.1093663251134454e+02  1.8632577272877964e+02  1.2853758609408283e+01
+   27  5.0752788066787673e+01 -2.2277623008397347e+02  8.8532781226689181e+01
+   28 -1.7686116000861398e+02  7.5939433036194600e+01 -1.1943685874340260e+02
+   29  1.2612909523237487e+02  1.4683725694373280e+02  3.0909676902728020e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
new file mode 100644
index 0000000000..f22955f0fb
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/debye/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/debye/dielectric 1.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -0.453841549211297
+init_stress: ! |2-
+   2.1790428027393882e+03  2.1985671135552925e+03  4.6649942248548887e+03 -7.5966836897522398e+02  2.4669597896455837e+01  6.6656388121858902e+02
+init_forces: ! |2
+    1 -2.3307229383266996e+01  2.6995776712265945e+02  3.3270161124718533e+02
+    2  1.5826349417165275e+02  1.3023112365488237e+02 -1.8627245039605054e+02
+    3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02
+    4 -7.8705167734825743e+00  2.1360802287231948e+00 -5.5950662047806370e+00
+    5 -2.5184199182855949e+00 -4.0470424000266414e+00  1.2152507070255092e+01
+    6 -8.3188786389030179e+02  9.6391346618050454e+02  1.1508688957029192e+03
+    7  5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03
+    8  1.4450698429825641e+02 -1.0924757120516352e+02  3.9994374941876833e+02
+    9  7.9160005637673436e+01  8.5239895625877139e+01  3.5029842997040635e+02
+   10  5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02
+   11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00
+   12  1.7536760274894299e+01  1.0631770975177549e+01 -7.9244108105262008e+00
+   13  8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01
+   14 -3.3898246634555722e+00  6.8826494283852357e-01 -8.7473430931886238e+00
+   15 -2.0401444076167513e-01  8.4808618305012260e+00  3.0091548053886652e+00
+   16  4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03
+   17 -4.5333769606790270e+02  3.1555453542829514e+02  1.2057891726204259e+03
+   18 -1.3113356669009686e-02  5.3131278982315577e-03 -9.5860868041130490e-02
+   19  4.3525005616197279e-02  1.9995225193793889e-02  7.7722754774731020e-02
+   20 -5.2117000417509170e-02 -6.0620666412504624e-02  5.6105318261131423e-02
+   21 -7.1530401630796788e+01 -8.1569781069296994e+01  2.2576552612751630e+02
+   22 -1.0805303505596230e+02 -2.6191731778096035e+01 -1.6949164436057049e+02
+   23  1.7957302207638850e+02  1.0777356501993265e+02 -5.6262495822096504e+01
+   24  3.6564206294440261e+01 -2.1169726480030889e+02  1.1211485024785971e+02
+   25 -1.4845227161458564e+02  2.3877504212907702e+01 -1.2479697980238090e+02
+   26  1.1187424329195983e+02  1.8780793785667282e+02  1.2656889827926859e+01
+   27  5.1790732915559545e+01 -2.2692432382662844e+02  9.0802827722164437e+01
+   28 -1.8034484450981202e+02  7.7484602679937353e+01 -1.2201795083491248e+02
+   29  1.2856273071478316e+02  1.4944646662042760e+02  3.1210545803020260e+01
+run_vdwl: 719.4454512689834
+run_coul: -0.4523971147852765
+run_stress: ! |2-
+   2.1326803818980484e+03  2.1544485300669253e+03  4.3972606339552049e+03 -7.3883316594752330e+02  4.1663294159898385e+01  6.2792364063903528e+02
+run_forces: ! |2
+    1 -2.0274215780044702e+01  2.6687309856417193e+02  3.2356233345725599e+02
+    2  1.5296509276086505e+02  1.2594701888239310e+02 -1.7958977746082724e+02
+    3 -1.3353643631635461e+02 -3.7923844065251450e+02 -1.4291860232396255e+02
+    4 -7.8368980095852887e+00  2.1286998947899232e+00 -5.5841216601346666e+00
+    5 -2.5021799738629249e+00 -4.0199000851740667e+00  1.2103336843159427e+01
+    6 -8.0679620992595130e+02  9.2162924992589387e+02  1.0270430648975223e+03
+    7  5.5777145289063959e+01 -3.1116547648946187e+02 -1.5746658117291361e+03
+    8  1.3452311370572608e+02 -1.0062025667445143e+02  3.8855428217701109e+02
+    9  7.6749746718599766e+01  8.2468560441180159e+01  3.3942206100249615e+02
+   10  5.2127731447063024e+02 -5.9919582177169434e+02 -1.8126092419658204e+02
+   11 -2.3613071952349625e+00 -5.8573604096643876e+00 -9.6076657998819410e+00
+   12  1.7513584089234932e+01  1.0625571456230373e+01 -8.0592569119631481e+00
+   13  8.0499029240931925e+00 -3.1734415316583364e+00 -1.4691186863171010e-01
+   14 -3.3461929782909210e+00  6.6684808204226864e-01 -8.6311436240637889e+00
+   15 -2.2200687594516827e-01  8.4987958613697607e+00  3.0329455695241143e+00
+   16  4.3475136279816758e+02 -3.1170569899728292e+02 -1.1134813344481831e+03
+   17 -4.2469445455853690e+02  2.9616683900897692e+02  1.1302079682990006e+03
+   18 -1.3816225483336542e-02  4.6132773686957092e-03 -9.5323836801513587e-02
+   19  4.3937450380342337e-02  2.0362298061827096e-02  7.7872174056515225e-02
+   20 -5.1827021353879843e-02 -6.0260400878327083e-02  5.5430288956599773e-02
+   21 -7.0456019835851336e+01 -7.9704677128320341e+01  2.2158319696585517e+02
+   22 -1.0635312013028287e+02 -2.5947608124953252e+01 -1.6637083302377721e+02
+   23  1.7679870234611414e+02  1.0566436183455650e+02 -5.5200949924275783e+01
+   24  3.8178905565980521e+01 -2.1011241275925656e+02  1.1254022939712873e+02
+   25 -1.4912778589827099e+02  2.3732897098033703e+01 -1.2543383922594604e+02
+   26  1.1093504056810859e+02  1.8636769189170676e+02  1.2868349520615510e+01
+   27  5.0781894030947456e+01 -2.2283867869321264e+02  8.8562633418380500e+01
+   28 -1.7687618782159447e+02  7.5981595077790985e+01 -1.1945539475239681e+02
+   29  1.2610291582873170e+02  1.4686383012395589e+02  3.0888186775600918e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..fa28fd5552
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.708394739954706
+init_stress: ! |2-
+   2.1789400433718447e+03  2.1980397146355758e+03  4.6647550140640560e+03 -7.5945564545716536e+02  2.4676533122150420e+01  6.6669814022299647e+02
+init_forces: ! |2
+    1 -2.3292588777246699e+01  2.6993731751639575e+02  3.3274039468449547e+02
+    2  1.5828382345778670e+02  1.3019394915153933e+02 -1.8632293060130323e+02
+    3 -1.3528920043365289e+02 -3.8704473357812083e+02 -1.4568913245829896e+02
+    4 -7.8707258926496371e+00  2.1356853425672426e+00 -5.6012065281215877e+00
+    5 -2.5252882625587918e+00 -4.0394641299237755e+00  1.2150688705246949e+01
+    6 -8.3186819214950128e+02  9.6387643956118279e+02  1.1508501455609867e+03
+    7  5.8195693198998470e+01 -3.3608280861184761e+02 -1.7178924873647909e+03
+    8  1.4448423706932473e+02 -1.0920445594263727e+02  3.9995487356489110e+02
+    9  7.9188384669439429e+01  8.5176325867131766e+01  3.5034611049825986e+02
+   10  5.3118399010135454e+02 -6.1040229655343046e+02 -1.8356344259681435e+02
+   11 -2.3696975283542692e+00 -5.8889777298152950e+00 -9.6710851142335130e+00
+   12  1.7580386617310278e+01  1.0617043932432946e+01 -7.8966628005662063e+00
+   13  8.0952875004741713e+00 -3.2076956388794771e+00 -1.5119427465839053e-01
+   14 -3.4060413039933826e+00  6.9491068735290962e-01 -8.7515604769903650e+00
+   15 -1.9952806290214026e-01  8.4828943055508343e+00  2.9944309448884558e+00
+   16  4.6324832731597348e+02 -3.3087210296838902e+02 -1.1892636352561592e+03
+   17 -4.5338538347902175e+02  3.1563966405246697e+02  1.2057220465214600e+03
+   18 -5.2181646965579580e-03  7.2889108135111375e-02 -1.2575414103528226e-01
+   19  3.1885449830491651e-02 -2.0200369715920357e-02  1.0151604330717051e-01
+   20 -5.4227564612496372e-02 -8.1200892813159078e-02  7.7999549632297133e-02
+   21 -7.1530066940430387e+01 -8.1524297267480222e+01  2.2572576371085461e+02
+   22 -1.0805897042584476e+02 -2.6209514775693375e+01 -1.6946764196296860e+02
+   23  1.7956604021794868e+02  1.0775814198609325e+02 -5.6235188692037731e+01
+   24  3.6562250499395432e+01 -2.1162539164274028e+02  1.1210369259577286e+02
+   25 -1.4845921552132396e+02  2.3842437462573887e+01 -1.2479151143350711e+02
+   26  1.1187655655909522e+02  1.8776400665741829e+02  1.2664270889986156e+01
+   27  5.1769276885815401e+01 -2.2684533981674861e+02  9.0768849190625190e+01
+   28 -1.8033407202947618e+02  7.7442136418510415e+01 -1.2199948575756908e+02
+   29  1.2858227699351801e+02  1.4941463786888403e+02  3.1222136998646921e+01
+run_vdwl: 719.4470396574956
+run_coul: -14.67912401921343
+run_stress: ! |2-
+   2.1325789705936336e+03  2.1539215471342850e+03  4.3970250900481115e+03 -7.3862011690601435e+02  4.1671588676557725e+01  6.2805766457360482e+02
+run_forces: ! |2
+    1 -2.0258938197728771e+01  2.6685302382619051e+02  3.2360054172956171e+02
+    2  1.5298485030216648e+02  1.2590948224095322e+02 -1.7963975334499048e+02
+    3 -1.3353643323176092e+02 -3.7923901926316040e+02 -1.4291774890960681e+02
+    4 -7.8371262051092128e+00  2.1283292383076589e+00 -5.5902729529350488e+00
+    5 -2.5090642501108640e+00 -4.0123086247817454e+00  1.2101553457185680e+01
+    6 -8.0677766523563184e+02  9.2159348263532399e+02  1.0270260513196306e+03
+    7  5.5772827534120694e+01 -3.1116938788593848e+02 -1.5746369448315863e+03
+    8  1.3450232209337696e+02 -1.0057806662816827e+02  3.8856713733767839e+02
+    9  7.6778060863082956e+01  8.2404145440177558e+01  3.3946895185311439e+02
+   10  5.2127459557471423e+02 -5.9919234052314641e+02 -1.8126477427140244e+02
+   11 -2.3740416984708759e+00 -5.8428481893634903e+00 -9.6170505448708301e+00
+   12  1.7557252327885823e+01  1.0610854380199145e+01 -8.0313977859781200e+00
+   13  8.0496743297627571e+00 -3.1735284757334794e+00 -1.4846450961086299e-01
+   14 -3.3625160304324582e+00  6.7350505846971664e-01 -8.6353531133002015e+00
+   15 -2.1752112674649707e-01  8.5007654254896448e+00  3.0181471530447892e+00
+   16  4.3474993894718540e+02 -3.1170709645537937e+02 -1.1134870101938732e+03
+   17 -4.2474261479457329e+02  2.9625260630103446e+02  1.1301415222394667e+03
+   18 -6.1427631298689514e-03  7.2309926105250472e-02 -1.2469330083238638e-01
+   19  3.2490701194955465e-02 -1.9907023820765504e-02  1.0164789643354502e-01
+   20 -5.3969093574384938e-02 -8.0876889094963364e-02  7.6947836617562965e-02
+   21 -7.0456070354596733e+01 -7.9659576371915861e+01  2.2154428937656849e+02
+   22 -1.0635918930545733e+02 -2.5965331729225522e+01 -1.6634729564809081e+02
+   23  1.7679221913081423e+02  1.0564927745975157e+02 -5.5173971454399108e+01
+   24  3.8176328121684520e+01 -2.1004160710920615e+02  1.1252900702448888e+02
+   25 -1.4913476641059617e+02  2.3697881643181784e+01 -1.2542833688951691e+02
+   26  1.1093797786206611e+02  1.8632482151937535e+02  1.2875773953575896e+01
+   27  5.0760936952120659e+01 -2.2276035690232783e+02  8.8529337501815661e+01
+   28 -1.7686630128191297e+02  7.5939482546377860e+01 -1.1943762330584524e+02
+   29  1.2612288523965614e+02  1.4683228443032482e+02  3.0899782377657353e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
new file mode 100644
index 0000000000..6b55c8783b
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: gpu single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: lj/cut/coul/msm/dielectric 12.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2346094132243
+init_coul: -14.706914690233697
+init_stress: ! |2-
+   2.1789604565899708e+03  2.1980919499627157e+03  4.6646477918383953e+03 -7.5946835675893374e+02  2.4645973885972793e+01  6.6671172171793467e+02
+init_forces: ! |2
+    1 -2.3293036641030355e+01  2.6994009662099148e+02  3.3273967774089687e+02
+    2  1.5828456542677557e+02  1.3019548569092080e+02 -1.8632394391624678e+02
+    3 -1.3528921535432082e+02 -3.8704476642707192e+02 -1.4568910938104852e+02
+    4 -7.8705035139322028e+00  2.1357641362367263e+00 -5.6014092669594930e+00
+    5 -2.5250472889025550e+00 -4.0393516627803647e+00  1.2150486457500186e+01
+    6 -8.3187230098523503e+02  9.6388086605030389e+02  1.1508506584731485e+03
+    7  5.8196884510589427e+01 -3.3608073012979708e+02 -1.7178868201443331e+03
+    8  1.4448389596053133e+02 -1.0920570166733745e+02  3.9995621847796008e+02
+    9  7.9188699241062736e+01  8.5177111012279312e+01  3.5034562649693140e+02
+   10  5.3118399250392281e+02 -6.1040215396812312e+02 -1.8356362466879733e+02
+   11 -2.3697058764639078e+00 -5.8877169062134147e+00 -9.6702571849839636e+00
+   12  1.7582506509067979e+01  1.0618105511460486e+01 -7.8977947656224758e+00
+   13  8.0956796305938372e+00 -3.2082645570642891e+00 -1.5236046523765348e-01
+   14 -3.4058927035701734e+00  6.9467407739447773e-01 -8.7527965850433880e+00
+   15 -2.0005600809383203e-01  8.4825472107151985e+00  2.9946212467959565e+00
+   16  4.6324840415926536e+02 -3.3088147583766482e+02 -1.1892638227685079e+03
+   17 -4.5338585460625217e+02  3.1564547162221999e+02  1.2057149629960950e+03
+   18 -4.8129988012991900e-03  7.3419971596388647e-02 -1.2607053859343545e-01
+   19  3.2422316673388490e-02 -2.4550051342793772e-02  1.1015337299168851e-01
+   20 -5.5411270510277409e-02 -8.0425460050698783e-02  8.2992024270809886e-02
+   21 -7.1531046389848413e+01 -8.1526491432387999e+01  2.2572505902685663e+02
+   22 -1.0805834012776086e+02 -2.6208165313075508e+01 -1.6946707766785840e+02
+   23  1.7957061917272105e+02  1.0775550973856708e+02 -5.6237134917050376e+01
+   24  3.6561493769188367e+01 -2.1162957183894034e+02  1.1208727707239673e+02
+   25 -1.4845889430693984e+02  2.3845217449962778e+01 -1.2479232890089845e+02
+   26  1.1187456904656550e+02  1.8777035612647003e+02  1.2671235027942247e+01
+   27  5.1766360532432749e+01 -2.2685224279375160e+02  9.0770717133395550e+01
+   28 -1.8033164344153488e+02  7.7445219361580357e+01 -1.2200009551333871e+02
+   29  1.2858166873380662e+02  1.4941176346490306e+02  3.1224961137337743e+01
+run_vdwl: 719.4432950773695
+run_coul: -14.677691617615784
+run_stress: ! |2-
+   2.1325991142348348e+03  2.1539735638063876e+03  4.3969179363860712e+03 -7.3863283556009901e+02  4.1641056200069123e+01  6.2807144554279864e+02
+run_forces: ! |2
+    1 -2.0259372193237134e+01  2.6685579767770241e+02  3.2359978985813552e+02
+    2  1.5298556885115576e+02  1.2591099934752508e+02 -1.7964073866086045e+02
+    3 -1.3353644240364554e+02 -3.7923903213676681e+02 -1.4291771687204826e+02
+    4 -7.8369034937850675e+00  2.1284078596321256e+00 -5.5904763233470813e+00
+    5 -2.5088230191025844e+00 -4.0121964594782575e+00  1.2101351741297592e+01
+    6 -8.0678164265946748e+02  9.2159782927102071e+02  1.0270267702007970e+03
+    7  5.5774033151878001e+01 -3.1116735778243350e+02 -1.5746314175305761e+03
+    8  1.3450184115208577e+02 -1.0057921475070130e+02  3.8856838036119638e+02
+    9  7.6778382498110702e+01  8.2404936007622837e+01  3.3946848612116048e+02
+   10  5.2127460705817282e+02 -5.9919220252394086e+02 -1.8126495804928632e+02
+   11 -2.3740506081122841e+00 -5.8415880007895886e+00 -9.6162248866147202e+00
+   12  1.7559371666403866e+01  1.0611915175342791e+01 -8.0325280446635485e+00
+   13  8.0500651521486510e+00 -3.1740967624734027e+00 -1.4963050767915292e-01
+   14 -3.3623679931319934e+00  6.7326917821660281e-01 -8.6365868360310145e+00
+   15 -2.1804972935988984e-01  8.5004171158236801e+00  3.0183377604151946e+00
+   16  4.3475002943140947e+02 -3.1171650065247678e+02 -1.1134872286050906e+03
+   17 -4.2474310192976344e+02  2.9625845892216392e+02  1.1301344641955479e+03
+   18 -5.7403500992621497e-03  7.2867299983148642e-02 -1.2500475633838962e-01
+   19  3.3031570306363021e-02 -2.4267485367431035e-02  1.1030106495096756e-01
+   20 -5.5154232028042781e-02 -8.0110718379824988e-02  8.1947950864130883e-02
+   21 -7.0456973976990469e+01 -7.9661744076563252e+01  2.2154359498828552e+02
+   22 -1.0635857296524016e+02 -2.5963969377719572e+01 -1.6634675906299137e+02
+   23  1.7679671283800002e+02  1.0564661923217321e+02 -5.5175893435233853e+01
+   24  3.8175685911570667e+01 -2.1004568778654189e+02  1.1251257630301822e+02
+   25 -1.4913447507852914e+02  2.3700681261903114e+01 -1.2542917171119228e+02
+   26  1.1093591179069897e+02  1.8633104988954790e+02  1.2882757054833309e+01
+   27  5.0758010048025099e+01 -2.2276726957704437e+02  8.8531205095649199e+01
+   28 -1.7686386906616417e+02  7.5942572494714980e+01 -1.1943823631291974e+02
+   29  1.2612228857869039e+02  1.4682941735730432e+02  3.0902608898722431e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
new file mode 100644
index 0000000000..043097bc32
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.7083948637962
+init_stress: ! |2-
+   2.1789400432906150e+03  2.1980397145598195e+03  4.6647550140877756e+03 -7.5945564550748588e+02  2.4676533203856106e+01  6.6669814017620774e+02
+init_forces: ! |2
+    1 -2.3292588765734763e+01  2.6993731748791504e+02  3.3274039467117694e+02
+    2  1.5828382346796397e+02  1.3019394917381771e+02 -1.8632293062116526e+02
+    3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02
+    4 -7.8707258958009954e+00  2.1356853412282484e+00 -5.6012065273583236e+00
+    5 -2.5252882698123909e+00 -4.0394641331885479e+00  1.2150688710130748e+01
+    6 -8.3186819215268474e+02  9.6387643957823877e+02  1.1508501455545584e+03
+    7  5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03
+    8  1.4448423708954735e+02 -1.0920445594079295e+02  3.9995487355847928e+02
+    9  7.9188384669348409e+01  8.5176325862687023e+01  3.5034611050507141e+02
+   10  5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02
+   11 -2.3696975340744162e+00 -5.8889777265602286e+00 -9.6710851175851662e+00
+   12  1.7580386617568756e+01  1.0617043926306215e+01 -7.8966627866879486e+00
+   13  8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01
+   14 -3.4060413075628424e+00  6.9491069223925683e-01 -8.7515604784427357e+00
+   15 -1.9952806080766042e-01  8.4828943098074543e+00  2.9944309411228849e+00
+   16  4.6324832731175889e+02 -3.3087210295565546e+02 -1.1892636352567051e+03
+   17 -4.5338538348127810e+02  3.1563966403480572e+02  1.2057220465404623e+03
+   18 -5.2181725365788969e-03  7.2889096961409425e-02 -1.2575412007030390e-01
+   19  3.1885458987952850e-02 -2.0200357660708088e-02  1.0151603957996415e-01
+   20 -5.4227575573511856e-02 -8.1200898711079758e-02  7.7999547088557969e-02
+   21 -7.1530066928876678e+01 -8.1524297274911603e+01  2.2572576369614163e+02
+   22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02
+   23  1.7956604019880396e+02  1.0775814198354502e+02 -5.6235188691393731e+01
+   24  3.6562250504145240e+01 -2.1162539163697124e+02  1.1210369261838107e+02
+   25 -1.4845921551709685e+02  2.3842437464962465e+01 -1.2479151143681214e+02
+   26  1.1187655654998798e+02  1.8776400664585410e+02  1.2664270876894689e+01
+   27  5.1769276897943115e+01 -2.2684533981111593e+02  9.0768849190027851e+01
+   28 -1.8033407202439554e+02  7.7442136419894737e+01 -1.2199948575206730e+02
+   29  1.2858227698801358e+02  1.4941463787286654e+02  3.1222136986460132e+01
+run_vdwl: 719.4470396574953
+run_coul: -14.679124253243254
+run_stress: ! |2-
+   2.1325789704593126e+03  2.1539215469678197e+03  4.3970250900325655e+03 -7.3862011690475742e+02  4.1671588718551654e+01  6.2805766449371913e+02
+run_forces: ! |2
+    1 -2.0258938181153660e+01  2.6685302378855795e+02  3.2360054172735954e+02
+    2  1.5298485031190913e+02  1.2590948226081667e+02 -1.7963975335757499e+02
+    3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02
+    4 -7.8371262083074544e+00  2.1283292379226557e+00 -5.5902729514655007e+00
+    5 -2.5090642557205660e+00 -4.0123086278690421e+00  1.2101553460860075e+01
+    6 -8.0677766523947253e+02  9.2159348264823223e+02  1.0270260513102028e+03
+    7  5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03
+    8  1.3450232211517186e+02 -1.0057806663099079e+02  3.8856713734444173e+02
+    9  7.6778060855709768e+01  8.2404145437825520e+01  3.3946895186015166e+02
+   10  5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02
+   11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00
+   12  1.7557252325475982e+01  1.0610854376978708e+01 -8.0313977779400414e+00
+   13  8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01
+   14 -3.3625160323768650e+00  6.7350506241206365e-01 -8.6353531159274475e+00
+   15 -2.1752112634679505e-01  8.5007654295399746e+00  3.0181471491148644e+00
+   16  4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03
+   17 -4.2474261478600022e+02  2.9625260628935746e+02  1.1301415222570972e+03
+   18 -6.1427733453667211e-03  7.2309912305671076e-02 -1.2469328586456262e-01
+   19  3.2490708287754820e-02 -1.9907013549971677e-02  1.0164789826365245e-01
+   20 -5.3969100158168110e-02 -8.0876892345253762e-02  7.6947829003897669e-02
+   21 -7.0456070347078210e+01 -7.9659576377389470e+01  2.2154428936791317e+02
+   22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02
+   23  1.7679221910769232e+02  1.0564927745679336e+02 -5.5173971453804469e+01
+   24  3.8176328119144245e+01 -2.1004160711351972e+02  1.1252900703487416e+02
+   25 -1.4913476640669779e+02  2.3697881646697873e+01 -1.2542833689482558e+02
+   26  1.1093797785641119e+02  1.8632482150987437e+02  1.2875773942408888e+01
+   27  5.0760936957614206e+01 -2.2276035690123251e+02  8.8529337503971931e+01
+   28 -1.7686630127361011e+02  7.5939482549756050e+01 -1.1943762330290049e+02
+   29  1.2612288523470006e+02  1.4683228443336608e+02  3.0899782367019007e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..bd212f4cb1
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
@@ -0,0 +1,102 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2.5e-09
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify table/disp 0
+  kspace_style pppm/disp/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2372263849394
+init_coul: -12.764472354523122
+init_stress: ! |2-
+   2.1789896124191409e+03  2.1981506635268597e+03  4.6647256305144138e+03 -7.5948722849527928e+02  2.4637932651156468e+01  6.6668896399382447e+02
+init_forces: ! |2
+    1 -2.3286174143980553e+01  2.6993893821321313e+02  3.3273369487474804e+02
+    2  1.5828133163638364e+02  1.3019983831998124e+02 -1.8631981366975324e+02
+    3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02
+    4 -7.8725216791087202e+00  2.1353639321886426e+00 -5.5996517772648398e+00
+    5 -2.5270767162674161e+00 -4.0406072393760333e+00  1.2151492124002500e+01
+    6 -8.3188058140463954e+02  9.6387411657094094e+02  1.1508655167786710e+03
+    7  5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03
+    8  1.4448664584801398e+02 -1.0919588617440031e+02  3.9994713347571548e+02
+    9  7.9185218666034203e+01  8.5171943342215087e+01  3.5034639142939920e+02
+   10  5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02
+   11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00
+   12  1.7576908939234539e+01  1.0624730172398207e+01 -7.9005863300595145e+00
+   13  8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01
+   14 -3.4036114754517417e+00  6.9256385245433427e-01 -8.7523895067493704e+00
+   15 -1.9838785839976880e-01  8.4811355785466347e+00  2.9955798222407606e+00
+   16  4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03
+   17 -4.5338533090950523e+02  3.1565027690762309e+02  1.2057268653197470e+03
+   18 -1.2374146467945003e-02  5.0073709650900328e-02 -1.0609803472411003e-01
+   19  3.4925503806596245e-02 -1.2780723404912769e-02  9.7753529758476301e-02
+   20 -5.1651694671945927e-02 -7.0354643516235618e-02  7.2110190194190821e-02
+   21 -7.1533097401264698e+01 -8.1539714651455853e+01  2.2574085767945007e+02
+   22 -1.0805687633419996e+02 -2.6203694278676625e+01 -1.6947622336778193e+02
+   23  1.7957295281239305e+02  1.0776197954082350e+02 -5.6245239243180713e+01
+   24  3.6564163444481601e+01 -2.1165662588485623e+02  1.1209579542005619e+02
+   25 -1.4846188055766922e+02  2.3856102627265713e+01 -1.2479708577213361e+02
+   26  1.1187590940118515e+02  1.8778521419451323e+02  1.2667708174230883e+01
+   27  5.1775264052549062e+01 -2.2688020067700194e+02  9.0785175512857407e+01
+   28 -1.8033786288346673e+02  7.7460473243539269e+01 -1.2200797020049274e+02
+   29  1.2857721190478520e+02  1.4942614571460496e+02  3.1218045251445680e+01
+run_vdwl: 719.4456731444792
+run_coul: -12.735380452239427
+run_stress: ! |2-
+   2.1326277434189606e+03  2.1540319211274309e+03  4.3969941693404471e+03 -7.3865219002148024e+02  4.1632846446226282e+01  6.2804820439446110e+02
+run_forces: ! |2
+    1 -2.0252579201884870e+01  2.6685458181423871e+02  3.2359388407993112e+02
+    2  1.5298241409528828e+02  1.2591543640824665e+02 -1.7963667094402959e+02
+    3 -1.3353603656118571e+02 -3.7923886687281498e+02 -1.4291812947798795e+02
+    4 -7.8389214359971531e+00  2.1280125500685174e+00 -5.5887048693080867e+00
+    5 -2.5108529039248131e+00 -4.0134453944915096e+00  1.2102355523523880e+01
+    6 -8.0679028747897564e+02  9.2159111835187480e+02  1.0270407076371475e+03
+    7  5.5779147495124910e+01 -3.1116108144509832e+02 -1.5746399501309934e+03
+    8  1.3450499468982719e+02 -1.0056967489512954e+02  3.8855934583308238e+02
+    9  7.6774861780621663e+01  8.2399790304301817e+01  3.3946923108359323e+02
+   10  5.2127507824738632e+02 -5.9919375415095578e+02 -1.8126411002329547e+02
+   11 -2.3730241143161583e+00 -5.8437712780828166e+00 -9.6148365370656634e+00
+   12  1.7553761950433664e+01  1.0618527650868131e+01 -8.0353575511725133e+00
+   13  8.0517481168008871e+00 -3.1757790200037084e+00 -1.4931726529049863e-01
+   14 -3.3600804083765969e+00  6.7115990920333168e-01 -8.6361682069471062e+00
+   15 -2.1638368437397651e-01  8.4990156871977796e+00  3.0193112282013752e+00
+   16  4.3475198408547567e+02 -3.1172110706811338e+02 -1.1134925068040991e+03
+   17 -4.2474237904604553e+02  2.9626311496048527e+02  1.1301458844348390e+03
+   18 -1.3340771288180796e-02  4.9378733726348982e-02 -1.0519157371922092e-01
+   19  3.5546988948818373e-02 -1.2428537986927182e-02  9.7968724837689675e-02
+   20 -5.1366113903541490e-02 -6.9980325983148989e-02  7.1132663248924213e-02
+   21 -7.0458946230165608e+01 -7.9674807338044729e+01  2.2155913668685426e+02
+   22 -1.0635699213251399e+02 -2.5959515545052327e+01 -1.6635573249316354e+02
+   23  1.7679885317690923e+02  1.0565294621165062e+02 -5.5183923226957759e+01
+   24  3.8178454131941301e+01 -2.1007236065687607e+02  1.1252105934035761e+02
+   25 -1.4913731726137928e+02  2.3711543343824502e+01 -1.2543384298894884e+02
+   26  1.1093701334769246e+02  1.8634553167766845e+02  1.2879180727949606e+01
+   27  5.0766748013841763e+01 -2.2279500870258624e+02  8.8545430125882177e+01
+   28 -1.7686973159396905e+02  7.5957723646528365e+01 -1.1944584241209154e+02
+   29  1.2611763281800827e+02  1.4684369998133576e+02  3.0895656415621641e+01
+...
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 0140b1a9e4..6fe4d0e1ae 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -699,6 +699,66 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(dump_file);
 }
 
+TEST_F(DumpAtomTest, frequency)
+{
+    auto dump_file = dump_filename("frequency");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 5 " + dump_file);
+    command("run 15 post no");
+    command("run 12 post no");
+    END_HIDE_OUTPUT();
+
+    // NOTE: must reset to current timestep (27) to avoid unexpected issues with following
+    TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*",
+                 command("reset_timestep 27"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("run 3 post no");
+    command("undump id");
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id append yes");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 10");
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 10 " + dump_file);
+    command("minimize 0.0 0.0 15 30");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "15", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
 //-------------------------------------------------------------------------------------------------
 // dump_modify
 //-------------------------------------------------------------------------------------------------
@@ -730,7 +790,7 @@ TEST_F(DumpAtomTest, colname)
     command("group one id 1");
     command("dump id one atom 10 " + dump_file);
     command("run 5 post no");
-    command("dump_modify id colname id AtomID colname 3 x-scaled colname -1 z-scaled");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
     command("run 10 post no");
     command("dump_modify id colname default");
     command("run 10 post no");
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 77a80c8c5f..1b67d1eec2 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -17,6 +17,7 @@
 #include "input.h"
 #include "lammps.h"
 #include "molecule.h"
+#include "platform.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
@@ -70,17 +71,61 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st
     }
 }
 
+static void create_labelmap_files(const std::string &h2o_filename, const std::string &co2_filename)
+{
+    // create molecule files
+    const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 1.12456 0.09298 1.27452\n"
+                            "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
+                            "Types\n\n1 OW\n2 HO\n3 HO\n\n"
+                            "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
+                            "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n"
+                            "Angles\n\n1 HO-OW-HO 2 1 3\n\n"
+                            "Shake Flags\n\n1 1\n2 1\n3 1\n\n"
+                            "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
+                            "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 "
+                            "OW-HO OW-HO HO-OW-HO\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+    const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
+                            "3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
+                            "Types\n\n1 C\n2 O\n3 O\n\n"
+                            "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
+                            "Bonds\n\n1 C=O 1 2\n2 C=O 1 3\n\n"
+                            "Angles\n\n1 O=C=O 2 1 3\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+
+    FILE *fp = fopen(h2o_filename.c_str(), "w");
+    if (fp) {
+        fputs(h2o_file, fp);
+        fclose(fp);
+    }
+    fp = fopen(co2_filename.c_str(), "w");
+    if (fp) {
+        fputs(co2_file, fp);
+        fclose(fp);
+    }
+}
+
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
 class MoleculeFileTest : public LAMMPSTest {
 protected:
-    static void SetUpTestSuite() { create_molecule_files("moltest.h2o.mol", "moltest.co2.mol"); }
+    static void SetUpTestSuite()
+    {
+        create_molecule_files("moltest.h2o.mol", "moltest.co2.mol");
+        create_labelmap_files("labelmap.h2o.mol", "labelmap.co2.mol");
+    }
 
     static void TearDownTestSuite()
     {
-        remove("moltest.h2o.mol");
-        remove("moltest.co2.mol");
+        platform::unlink("moltest.h2o.mol");
+        platform::unlink("moltest.co2.mol");
+        platform::unlink("labelmap.h2o.mol");
+        platform::unlink("labelmap.co2.mol");
     }
 
     void SetUp() override
@@ -247,6 +292,67 @@ TEST_F(MoleculeFileTest, twofiles)
     ASSERT_EQ(mols.size(), 1);
 }
 
+TEST_F(MoleculeFileTest, labelmap)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+    BEGIN_CAPTURE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box bond/types 2 angle/types 2");
+    command("labelmap atom 1 HO 2 OW 3 C 4 O");
+    command("labelmap bond 1 OW-HO 2 C=O");
+    command("labelmap angle 1 HO-OW-HO 2 O=C=O");
+    command("molecule h2olabel labelmap.h2o.mol");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template h2olabel:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule co2label labelmap.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template co2label:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2onum moltest.h2o.mol");
+    command("molecule co2num moltest.co2.mol offset 2 1 1 0 0");
+    output = END_CAPTURE_OUTPUT();
+
+    auto mark   = output.find("WARNING");
+    auto first  = output.substr(0, mark);
+    mark        = output.find("Read molecule", mark);
+    auto second = output.substr(mark);
+    ASSERT_THAT(
+        first,
+        ContainsRegex(".*Read molecule template h2onum:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n"));
+    ASSERT_THAT(
+        second,
+        ContainsRegex(".*Read molecule template co2num:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("h2onum");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2num");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("h2olabel");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2label");
+    ASSERT_EQ(mols.size(), 1);
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("labelmap atom 1 A 2 B");
+    END_CAPTURE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*",
+                 command("molecule fail labelmap.h2o.mol"););
+}
+
 TEST_F(MoleculeFileTest, bonds)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index decd7d6379..cff7375aeb 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -141,8 +141,8 @@ TEST(Utils, count_words_with_extra_spaces)
 
 TEST(Utils, join_words)
 {
-    std::vector<std::string> words = {"one", "two", "three" };
-    auto combined = utils::join_words(words, " ");
+    std::vector<std::string> words = {"one", "two", "three"};
+    auto combined                  = utils::join_words(words, " ");
     ASSERT_THAT(combined, StrEq("one two three"));
     combined = utils::join_words(words, "");
     ASSERT_THAT(combined, StrEq("onetwothree"));
@@ -440,6 +440,53 @@ TEST(Utils, invalid_id4)
     ASSERT_FALSE(utils::is_id("a$12"));
 }
 
+TEST(Utils, valid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1"), 0);
+    ASSERT_EQ(utils::is_type("21"), 0);
+    ASSERT_EQ(utils::is_type("05"), 0);
+    ASSERT_EQ(utils::is_type("1*"), 0);
+    ASSERT_EQ(utils::is_type("*2"), 0);
+    ASSERT_EQ(utils::is_type("1*4"), 0);
+}
+
+TEST(Utils, invalid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1*2*"), -1);
+    ASSERT_EQ(utils::is_type("**2"), -1);
+    ASSERT_EQ(utils::is_type("*4*"), -1);
+    ASSERT_EQ(utils::is_type("30**"), -1);
+}
+
+TEST(Utils, valid_label)
+{
+    ASSERT_EQ(utils::is_type("A"), 1);
+    ASSERT_EQ(utils::is_type("c1"), 1);
+    ASSERT_EQ(utils::is_type("o1_"), 1);
+    ASSERT_EQ(utils::is_type("C1'"), 1);
+    ASSERT_EQ(utils::is_type("N2\"-C1'"), 1);
+    ASSERT_EQ(utils::is_type("[N2\"][C1']"), 1);
+    ASSERT_EQ(utils::is_type("@X2=&X1"), 1);
+    ASSERT_EQ(utils::is_type("|Na|Cl|H2O|"), 1);
+    ASSERT_EQ(utils::is_type("CA(1)/CB(1)"), 1);
+    ASSERT_EQ(utils::is_type("A-B"), 1); // ASCII
+    ASSERT_EQ(utils::is_type("A−B"), 1); // UTF-8
+}
+
+TEST(Utils, invalid_label)
+{
+    ASSERT_EQ(utils::is_type("1A"), -1);
+    ASSERT_EQ(utils::is_type("#c"), -1);
+    ASSERT_EQ(utils::is_type("*B"), -1);
+    ASSERT_EQ(utils::is_type(" B"), -1);
+    ASSERT_EQ(utils::is_type("A "), -1);
+    ASSERT_EQ(utils::is_type("A B"), -1);
+    ASSERT_EQ(utils::is_type("\tB"), -1);
+    ASSERT_EQ(utils::is_type("C\n"), -1);
+    ASSERT_EQ(utils::is_type("d\r"), -1);
+    ASSERT_EQ(utils::is_type(""), -1);
+}
+
 TEST(Utils, strmatch_beg)
 {
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));