diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index c164233b7e480ac78856ede108ed65dc8fb33ccd..eeee6275fa9656d05fb6daffa4e9ada7ddd262ca 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -4,7 +4,6 @@ import logging
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.simple_parser import extractOnCloseTriggers
 from nomadcore.caching_backend import CachingLevel
-from nomadcore.baseclasses import CacheMode
 from inputparser import CP2KInputParser
 logger = logging.getLogger("nomad")
 
@@ -48,11 +47,11 @@ class CommonMatcher(object):
 
         #=======================================================================
         # Cached values
-        self.cache_service.add_cache_object("simulation_cell", CacheMode.SINGLE_IN_MULTI_OUT)
-        self.cache_service.add_cache_object("number_of_scf_iterations", CacheMode.MULTI_IN_MULTI_OUT, 0)
-        self.cache_service.add_cache_object("atom_positions", CacheMode.MULTI_IN_MULTI_OUT)
-        self.cache_service.add_cache_object("atom_labels", CacheMode.SINGLE_IN_MULTI_OUT)
-        self.cache_service.add_cache_object("number_of_atoms", CacheMode.SINGLE_IN_MULTI_OUT)
+        self.cache_service.add_cache_object("simulation_cell", single=False, update=False)
+        self.cache_service.add_cache_object("number_of_scf_iterations", 0)
+        self.cache_service.add_cache_object("atom_positions", single=False, update=True)
+        self.cache_service.add_cache_object("atom_labels", single=False, update=False)
+        self.cache_service.add_cache_object("number_of_atoms", single=False, update=False)
 
     #===========================================================================
     # SimpleMatchers
@@ -259,9 +258,6 @@ class CommonMatcher(object):
     def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
         """
         """
-        self.cache_service.push_value("number_of_scf_iterations")
-        self.cache_service["number_of_scf_iterations"] = 0
-
         # Write the references to section_method and section_system
         backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
         backend.addValue('single_configuration_calculation_to_system_ref', self.section_system_index)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index bb37082c6a2163a02103b05f9ac1bd81f4c414b5..04f154d77f0813782c8b9ebb717ae8a8ff7ceda3 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -1,8 +1,9 @@
 from nomadcore.simple_parser import SimpleMatcher as SM
-from nomadcore.baseclasses import MainHierarchicalParser, CacheMode
+from nomadcore.baseclasses import MainHierarchicalParser
 from commonmatcher import CommonMatcher
 from nomadcore.caching_backend import CachingLevel
 import logging
+import ase.io
 logger = logging.getLogger("nomad")
 
 
@@ -16,11 +17,12 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         """
         super(CP2KGeoOptParser, self).__init__(file_path, parser_context)
         self.setup_common_matcher(CommonMatcher(parser_context))
+        self.traj_iterator = None
 
         #=======================================================================
         # Cached values
-        self.cache_service.add_cache_object("number_of_frames_in_sequence", CacheMode.MULTI_IN_MULTI_OUT, 0)
-        self.cache_service.add_cache_object("frame_sequence_potential_energy", CacheMode.MULTI_IN_MULTI_OUT, [])
+        self.cache_service.add_cache_object("number_of_frames_in_sequence", 0, single=True, update=True)
+        self.cache_service.add_cache_object("frame_sequence_potential_energy", [], single=True, update=True)
 
         #=======================================================================
         # Cache levels
@@ -34,7 +36,8 @@ class CP2KGeoOptParser(MainHierarchicalParser):
             " ***                     STARTING GEOMETRY OPTIMIZATION                      ***".replace("*", "\*"),
             sections=["section_frame_sequence", "section_sampling_method"],
             subMatchers=[
-                SM( " REQUESTED STRUCTURE DATA",
+                SM( " --------  Informations at step =\s+{}\s+------------".format(self.cm.regex_i),
+                    forwardMatch=True,
                     name="geooptstep",
                     repeats=True,
                     sections=["section_single_configuration_calculation", "section_system"],
@@ -78,7 +81,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
                     subMatchers=[
                         self.cm.header(),
                         self.cm.quickstep(),
-                    ]
+                    ],
                 ),
                 self.geo_opt
             ]
@@ -94,6 +97,15 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         energy = section["x_cp2k_optimization_energy"][0]
         self.cache_service["frame_sequence_potential_energy"].append(energy)
 
+    def onClose_section_method(self, backend, gIndex, section):
+        traj_file = self.file_service.get_file_by_id("trajectory")
+        try:
+            if traj_file is not None:
+                self.traj_iterator = ase.io.iread(traj_file)
+        except ValueError:
+            # The format was not supported by ase
+            pass
+
     #===========================================================================
     # adHoc functions
     def adHoc_geo_opt_converged(self):
@@ -111,8 +123,26 @@ class CP2KGeoOptParser(MainHierarchicalParser):
         return wrapper
 
     def adHoc_step(self):
-        """Called when the geometry optimization did not converge.
+        """Called when all the step information has been retrieved from the
+        output file. Here further information is gathered from external files.
         """
         def wrapper(parser):
             self.cache_service["number_of_frames_in_sequence"] += 1
+
+            # Get the next position from the trajectory file
+            if self.traj_iterator is not None:
+                atoms = next(self.traj_iterator)
+                pos = atoms.positions
+                self.cache_service["atom_positions"] = pos
+
+        return wrapper
+
+    def adHoc_setup_traj_file(self):
+        def wrapper(parser):
+            print "HERE"
+        return wrapper
+
+    def debug(self):
+        def wrapper(parser):
+            print "FOUND"
         return wrapper
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index f19e113799169672592876b10712c694b637f48c..e7eeaf733e77fc46127a173b63f45cbd94018163 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -3,7 +3,7 @@ import re
 import logging
 import cPickle as pickle
 import numpy as np
-from nomadcore.baseclasses import BasicParser, CacheMode
+from nomadcore.baseclasses import BasicParser
 from cp2kparser.generic.inputparsing import *
 logger = logging.getLogger("nomad")
 
@@ -40,9 +40,11 @@ class CP2KInputParser(BasicParser):
         self.input_tree = None
         self.input_lines = None
         self.force_file_name = None
+        self.trajectory_file_name = ""
 
-        # Declare the cached values here
-        self.cache_service.add_cache_object("configuration_periodic_dimensions", CacheMode.SINGLE_IN_MULTI_OUT)
+        #=======================================================================
+        # Cached values
+        self.cache_service.add_cache_object("configuration_periodic_dimensions", single=False, update=False)
 
     def parse(self):
 
@@ -143,11 +145,11 @@ class CP2KInputParser(BasicParser):
 
         #=======================================================================
         # Single point force file name
-        # force_file = self.input_tree.get_keyword("FORCE_EVAL/PRINT/FORCES/FILENAME")
-        force_file = self.force_file_name
-        if force_file is not None and force_file != "__STD_OUT__":
-            force_file_path = self.normalize_x_cp2k_path(force_file, "xyz")
-            self.file_service.set_file_id(force_file_path, "force_file_single_point")
+        self.setup_force_file_name()
+
+        #=======================================================================
+        # Trajectory file name
+        self.setup_trajectory_file_name()
 
         #=======================================================================
         # Stress tensor calculation method
@@ -163,21 +165,40 @@ class CP2KInputParser(BasicParser):
             if stress_tensor_method is not None:
                 self.backend.addValue("stress_tensor_method", stress_tensor_method)
 
-    def normalize_x_cp2k_path(self, path, extension, name=""):
+    def normalize_x_cp2k_path(self, path):
         """The paths in CP2K input can be given in many ways. This function
         tries to normalize these forms into a valid path.
         """
-        if name:
-            name = "-" + name
-        project_name = self.input_tree.get_keyword("GLOBAL/PROJECT_NAME")
+        # Path is exactly as given
         if path.startswith("="):
             normalized_path = path[1:]
+        # Path is relative, no project name added
         elif re.match(r"./", path):
-            normalized_path = "{}{}-1_0.{}".format(path, name, extension)
+            normalized_path = path
+        # Path is relative, project name added
         else:
-            normalized_path = "{}-{}{}-1_0.{}".format(project_name, path, name, extension)
+            project_name = self.input_tree.get_keyword("GLOBAL/PROJECT_NAME")
+            normalized_path = "{}-{}".format(project_name, path)
         return normalized_path
 
+    def setup_force_file_name(self):
+        """Setup the force file path.
+        """
+        force_file = self.force_file_name
+        extension = "xyz"
+        if force_file is not None and force_file != "__STD_OUT__":
+            normalized_path = self.normalize_x_cp2k_path(self.force_file_name)
+            final_path = "{}-1_0.{}".format(normalized_path, extension)
+            self.file_service.set_file_id(final_path, "force_file_single_point")
+
+    def setup_trajectory_file_name(self):
+        """Setup the trajectory file path.
+        """
+        extension = "xyz"
+        normalized_path = self.normalize_x_cp2k_path(self.trajectory_file_name)
+        final_path = "{}pos-1.{}".format(normalized_path, extension)
+        self.file_service.set_file_id(final_path, "trajectory")
+
     def fill_input_tree(self, file_path):
         """Parses a CP2K input file into an object tree.
 
@@ -256,6 +277,9 @@ class CP2KInputParser(BasicParser):
                 if path == "FORCE_EVAL/PRINT/FORCES":
                     if keyword_name == "FILENAME":
                         self.force_file_name = keyword_value
+                if path == "MOTION/PRINT/TRAJECTORY":
+                    if keyword_name == "FILENAME":
+                        self.trajectory_file_name = keyword_value
 
     def fill_metadata(self):
         """Goes through the input data and pushes everything to the
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
index 20ecb95dacf6c022b50a7c92fd91fa0fd960a943..709210e77d52d4ddc35ec909c422d225dd619e44 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
@@ -47,5 +47,11 @@ class CP2KSinglePointParser(MainHierarchicalParser):
             else:
                 logger.warning("The file containing the forces printed by ENERGY_FORCE calculation could not be found.")
 
+        # Only in the single configuration calculations the number of scf
+        # iterations is given. E.g. in geometry optimization there are multiple
+        # scf calculations so this loses it's meaning sort of.
+        self.cache_service.push_value("number_of_scf_iterations")
+        self.cache_service["number_of_scf_iterations"] = 0
+
     #===========================================================================
     # adHoc functions
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out b/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out
deleted file mode 100644
index 6e4979d50b5602a903f5c7e0dafa30a5eda8e6d4..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out
+++ /dev/null
@@ -1,9 +0,0 @@
-
-
- NONBONDED NEIGHBOR LISTS IN angstrom (PROCESS 0)
-  Atom-A     X          Y          Z     Atom-B     X          Y          Z      Cell(i,j,k)          Distance ONFO VDW-scale EI-scale
-       3  -0.491324   1.573799  -2.426806     1  -0.178478   1.376642  -1.543920   0   0   0            0.9572
-       1  -0.178478   1.376642  -1.543920     2   0.001339   2.233125  -1.156189   0   0   0            0.9572
-       3  -0.491324   1.573799  -2.426806     2   0.001339   2.233125  -1.156189   0   0   0            1.5139
-
- Total number of neighbor interactions for process 0: 3
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
deleted file mode 100644
index bce84df00adc4ba84de0a0a71fced3c0304b3ae1..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
+++ /dev/null
@@ -1,60 +0,0 @@
-       3
- i =        1, E =       -17.1643447508
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4189404412        2.2491702452       11.2652097702
-  H        11.9149490419        1.5748472981        9.9693615826
-       3
- i =        2, E =       -17.1643578234
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4200101767        2.2468980462       11.2643381000
-  H        11.9115895109        1.5703371433        9.9671556911
-       3
- i =        3, E =       -17.1643766833
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4233662348        2.2477209582       11.2631307672
-  H        11.9069167231        1.5604096790        9.9689943947
-       3
- i =        4, E =       -17.1644565615
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4423251455        2.2644837735       11.2309777118
-  H        11.8922856584        1.5514786478        9.9754905025
-       3
- i =        5, E =       -17.1645203350
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4431348352        2.2577511412       11.2267313861
-  H        11.8919233389        1.5518052357        9.9721549140
-       3
- i =        6, E =       -17.1646190312
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4736086753        2.2567157451       11.2132013565
-  H        11.9047281262        1.5469224568        9.9655629396
-       3
- i =        7, E =       -17.1646198446
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4742379375        2.2563137117       11.2125606428
-  H        11.9051180271        1.5469372555        9.9662564829
-       3
- i =        8, E =       -17.1646203294
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4749724176        2.2565225180       11.2119388324
-  H        11.9039582865        1.5481084051        9.9667841313
-       3
- i =        9, E =       -17.1646204547
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4752917518        2.2561254118       11.2121163217
-  H        11.9031806595        1.5481019598        9.9671120050
-       3
- i =       10, E =       -17.1646204237
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4755864059        2.2562726297       11.2125118440
-  H        11.9026358443        1.5480115451        9.9673498890
-       3
- i =       11, E =       -17.1646204766
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4754906682        2.2560912723       11.2123985687
-  H        11.9026556670        1.5480524898        9.9673305122
-       3
- i =       12, E =       -17.1646347711
-  O        12.2353220000        1.3766420000       10.8698800000
-  H        12.4754916182        2.2560930719       11.2123996927
-  H        11.9026554703        1.5480520836        9.9673307045
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
deleted file mode 100644
index f0fa6a0242d611ba2cbc6e8b639574c932862298..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
+++ /dev/null
@@ -1,80 +0,0 @@
-&GLOBAL
-  PROJECT H2O
-  RUN_TYPE GEO_OPT
-  PRINT_LEVEL MEDIUM
-&END GLOBAL
-&FORCE_EVAL
-  METHOD QS
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    &COORD
-      O      12.235322       1.376642      10.869880
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-    &END COORD
-    &KIND H
-      BASIS_SET DZVP-GTH-PADE
-      POTENTIAL GTH-PADE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET DZVP-GTH-PADE
-      POTENTIAL GTH-PADE-q6
-    &END KIND
-  &END SUBSYS
-  &DFT
-    BASIS_SET_FILE_NAME ../BASIS_SET
-    POTENTIAL_FILE_NAME ../GTH_POTENTIALS
-    &QS
-      EPS_DEFAULT 1.0E-7
-    &END QS
-    &MGRID
-      CUTOFF 200
-      NGRIDS 4
-      REL_CUTOFF 30
-    &END MGRID
-    &SCF
-      SCF_GUESS ATOMIC
-      EPS_SCF 1.0E-05
-      MAX_SCF 200
-      &DIAGONALIZATION T
-        ALGORITHM STANDARD
-      &END DIAGONALIZATION
-      &MIXING T
-        ALPHA 0.5
-        METHOD PULAY_MIXING
-        NPULAY 5
-      &END MIXING
-      &PRINT
-        &RESTART OFF
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PADE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-&END FORCE_EVAL
-&MOTION
-  &GEO_OPT
-    TYPE MINIMIZATION
-    MAX_DR    1.0E-03
-    MAX_FORCE 1.0E-03
-    RMS_DR    1.0E-03
-    RMS_FORCE 1.0E-03
-    MAX_ITER 200
-    OPTIMIZER CG
-    &CG
-      MAX_STEEP_STEPS  0
-      RESTART_LIMIT 9.0E-01
-    &END CG
-  &END GEO_OPT
-  &CONSTRAINT
-    &FIXED_ATOMS
-      COMPONENTS_TO_FIX XYZ
-      LIST 1
-    &END FIXED_ATOMS
-  &END CONSTRAINT
-&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/unittest.out
deleted file mode 100644
index 2e9bed07bc14e0f7cfb037335f5691c040e65163..0000000000000000000000000000000000000000
--- a/test/unittests/cp2k_2.6.2/geo_opt/unittest.out
+++ /dev/null
@@ -1,30642 +0,0 @@
- DBCSR| Multiplication driver                                                SMM
- DBCSR| Multrec recursion limit                                              512
- DBCSR| Multiplication stack size                                           1000
- DBCSR| Multiplication size stacks                                             3
- DBCSR| Use subcommunicators                                                   T
- DBCSR| Use MPI combined types                                                 F
- DBCSR| Use MPI memory allocation                                              T
- DBCSR| Use Communication thread                                               T
- DBCSR| Communication thread load                                             87
-
-
-  **** **** ******  **  PROGRAM STARTED AT               2016-05-09 11:59:11.783
- ***** ** ***  *** **   PROGRAM STARTED ON                   lauri-Lenovo-Z50-70
- **    ****   ******    PROGRAM STARTED BY                                 lauri
- ***** **    ** ** **   PROGRAM PROCESS ID                                  5612
-  **** **  *******  **  PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
-                                           ab-base/parsers/cp2k/test/unittests/c
-                                           p2k_2.6.2/geo_opt
-
- CP2K| version string:                                        CP2K version 2.6.2
- CP2K| source code revision number:                                    svn:15893
- CP2K| is freely available from                             http://www.cp2k.org/
- CP2K| Program compiled at                           ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on                                   lauri-Lenovo-Z50-70
- CP2K| Program compiled for                          Linux-x86-64-gfortran_basic
- CP2K| Input file name                                               geo_opt.inp
-
- GLOBAL| Force Environment number                                              1
- GLOBAL| Basis set file name                                        ../BASIS_SET
- GLOBAL| Geminal file name                                         BASIS_GEMINAL
- GLOBAL| Potential file name                                   ../GTH_POTENTIALS
- GLOBAL| MM Potential file name                                     MM_POTENTIAL
- GLOBAL| Coordinate file name                                      __STD_INPUT__
- GLOBAL| Method name                                                        CP2K
- GLOBAL| Project name                                                        H2O
- GLOBAL| Preferred FFT library                                             FFTW3
- GLOBAL| Preferred diagonalization lib.                                       SL
- GLOBAL| Run type                                                        GEO_OPT
- GLOBAL| All-to-all communication in single precision                          F
- GLOBAL| FFTs using library dependent lengths                                  F
- GLOBAL| Global print level                                                 HIGH
- GLOBAL| Total number of message passing processes                             1
- GLOBAL| Number of threads for this process                                    1
- GLOBAL| This output is from process                                           0
-
- MEMORY| system memory details [Kb]
- MEMORY|                        rank 0           min           max       average
- MEMORY| MemTotal              8070380       8070380       8070380       8070380
- MEMORY| MemFree               3393448       3393448       3393448       3393448
- MEMORY| Buffers                894928        894928        894928        894928
- MEMORY| Cached                1914816       1914816       1914816       1914816
- MEMORY| Slab                   467252        467252        467252        467252
- MEMORY| SReclaimable           431224        431224        431224        431224
- MEMORY| MemLikelyFree         6634416       6634416       6634416       6634416
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- ***             CODATA recommended values of the fundamental physical
- ***             constants: 2006, Web Version 5.1
- ***             http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s]                             2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
- Planck constant (h) [J*s]                                  6.62606896000000E-34
- Planck constant (h-bar) [J*s]                              1.05457162825177E-34
- Elementary charge [C]                                      1.60217648700000E-19
- Electron mass [kg]                                         9.10938215000000E-31
- Electron g factor [ ]                                     -2.00231930436220E+00
- Proton mass [kg]                                           1.67262163700000E-27
- Fine-structure constant                                    7.29735253760000E-03
- Rydberg constant [1/m]                                     1.09737315685270E+07
- Avogadro constant [1/mol]                                  6.02214179000000E+23
- Boltzmann constant [J/K]                                   1.38065040000000E-23
- Atomic mass unit [kg]                                      1.66053878200000E-27
- Bohr radius [m]                                            5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.]                                              1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
- [a.u.] -> [s]                                              2.41888432650478E-17
- [a.u.] -> [fs]                                             2.41888432650478E-02
- [a.u.] -> [J]                                              4.35974393937059E-18
- [a.u.] -> [N]                                              8.23872205491840E-08
- [a.u.] -> [K]                                              3.15774647902944E+05
- [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
- [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
- [a.u.] -> [Pa]                                             2.94210107994716E+13
- [a.u.] -> [bar]                                            2.94210107994716E+08
- [a.u.] -> [atm]                                            2.90362800883016E+08
- [a.u.] -> [eV]                                             2.72113838565563E+01
- [a.u.] -> [Hz]                                             6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
- 
-
- CELL_TOP| Volume [angstrom^3]:                                         1912.997
- CELL_TOP| Vector a [angstrom    12.414     0.000     0.000    |a| =      12.414
- CELL_TOP| Vector b [angstrom     0.000    12.414     0.000    |b| =      12.414
- CELL_TOP| Vector c [angstrom     0.000     0.000    12.414    |c| =      12.414
- CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
- CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
- CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
- CELL_TOP| Numerically orthorhombic:                                         YES
-
-
- SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS
-
-    NUMBER OF SUBCELLS             ::                   5         5         5
-    NUMBER OF PERIODIC      IMAGES ::                   1         1         1
-    NUMBER OF INTERACTING SUBCELLS ::                   2         2         2
-
- GENERATE|  Preliminary Number of Bonds generated:                             0
- GENERATE|  Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]:                                             1912.997
- CELL| Vector a [angstrom]:      12.414     0.000     0.000    |a| =      12.414
- CELL| Vector b [angstrom]:       0.000    12.414     0.000    |b| =      12.414
- CELL| Vector c [angstrom]:       0.000     0.000    12.414    |c| =      12.414
- CELL| Angle (b,c), alpha [degree]:                                       90.000
- CELL| Angle (a,c), beta  [degree]:                                       90.000
- CELL| Angle (a,b), gamma [degree]:                                       90.000
- CELL| Numerically orthorhombic:                                             YES
-
- CELL_REF| Volume [angstrom^3]:                                         1912.997
- CELL_REF| Vector a [angstrom    12.414     0.000     0.000    |a| =      12.414
- CELL_REF| Vector b [angstrom     0.000    12.414     0.000    |b| =      12.414
- CELL_REF| Vector c [angstrom     0.000     0.000    12.414    |c| =      12.414
- CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
- CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
- CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
- CELL_REF| Numerically orthorhombic:                                         YES
-
- *******************************************************************************
- *******************************************************************************
- **                                                                           **
- **     #####                         ##              ##                      **
- **    ##   ##            ##          ##              ##                      **
- **   ##     ##                       ##            ######                    **
- **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
- **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
- **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
- **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
- **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
- **           ##                                                    ##        **
- **                                                                           **
- **                                                ... make the atoms dance   **
- **                                                                           **
- **            Copyright (C) by CP2K Developers Group (2000 - 2014)           **
- **                                                                           **
- *******************************************************************************
-
- RADII: ORBITAL BASIS in angstrom            Kind   Label     Radius  OCE Radius
-                                                1   O       3.301342    3.301342
-                                                2   H       3.280507    3.280507
-
- RADII: SHELL SETS OF ORBITAL BASIS in angstrom   Kind  Label   Set       Radius
-                                                     1  O         1     3.301342
-                                                                  2     1.994997
-                                                     2  H         1     3.280507
-                                                                  2     1.924550
-
- RADII: PRIMITIVE GAUSSIANS OF ORBITAL BASIS in anKindomLabel   Set       Radius
-                                                     1  O         1     0.544133
-                                                                        1.011788
-                                                                        1.773692
-                                                                        3.301342
-                                                     1  O         2     1.994997
-                                                     2  H         1     0.431962
-                                                                        0.980203
-                                                                        1.830135
-                                                                        3.280507
-                                                     2  H         2     1.924550
-
- RADII: GEMINAL BASIS in angstrom                     Kind   Label       Radius
-                                                          1   O         no basis
-                                                          2   H         no basis
-
- RADII: SHELL SETS OF GEMINAL BASIS in angstrom   Kind  Label   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: PRIMITIVE GEMINALS OF GEMINAL BASIS in angKindm Label   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: AUXILLIARY BASIS in angstrom         Kind   Label     Radius  OCE Radius
-                                                          1   O         no basis
-                                                          2   H         no basis
-
- RADII: SHELL SETS OF AUXILLIARY BASIS in angstromKind  Label   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: PRIMITIVE GAUSSIANS OF AUXILLIARY BASIS inKindstLabel   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: LOCAL RI BASIS in angstrom           Kind   Label     Radius  OCE Radius
-                                                          1   O         no basis
-                                                          2   H         no basis
-
- RADII: SHELL SETS OF LOCAL RI BASIS in angstrom  Kind  Label   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: PRIMITIVE GAUSSIANS OF LOCAL RI BASIS in aKindroLabel   Set       Radius
-                                                     1   O              no basis
-                                                     2   H              no basis
-
- RADII: CORE CHARGE DISTRIBUTIONS in angstrom          Kind   Label       Radius
-                                                          1   O         0.906813
-                                                          2   H         0.714601
-
- RADII: LOCAL PART OF GTH/ELP PP in angstrom           Kind   Label       Radius
-                                                          1   O         0.533449
-                                                          2   H         0.393440
-
- RADII: NON-LOCAL PART OF GTH PP in angstrom           Kind   Label       Radius
-                                                          1   O         0.543564
-                                                          2   H         0.000000
-
- RADII: ONE CENTER PROJECTORS in angstrom              Kind   Label       Radius
-
- DISTRIBUTION OF THE MOLECULES                    Process    Number of molecules
-                                                        0                      3
-                                                      Sum                      3
-
-  Process   Kind   Local molecules (global indices)
-        0      1         1
-               2         2
-               3         3
-
- DISTRIBUTION OF THE PARTICLES                    Process    Number of particles
-                                                        0                      3
-                                                      Sum                      3
-
-  Process   Kind   Local particles (global indices)
-        0      1        1
-               2        2     3
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
- DFT| Multiplicity                                                             1
- DFT| Number of spin states                                                    1
- DFT| Charge                                                                   0
- DFT| Self-interaction correction (SIC)                                       NO
- DFT| Cutoffs: density                                              1.000000E-10
- DFT|          gradient                                             1.000000E-10
- DFT|          tau                                                  1.000000E-10
- DFT|          cutoff_smoothing_range                               0.000000E+00
- DFT| XC density smoothing                                                  NONE
- DFT| XC derivatives                                                          PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method:                                                                 GPW
- QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
- QS| Number of grid levels:                                                    4
- QS| Density cutoff [a.u.]:                                                100.0
- QS| Multi grid cutoff [a.u.]: 1) grid level                               100.0
- QS|                           2) grid level                                33.3
- QS|                           3) grid level                                11.1
- QS|                           4) grid level                                 3.7
- QS| Grid level progression factor:                                          3.0
- QS| Relative density cutoff [a.u.]:                                        15.0
- QS| Consistent realspace mapping and integration 
- QS| Interaction thresholds: eps_pgf_orb:                                3.2E-04
- QS|                         eps_filter_matrix:                          0.0E+00
- QS|                         eps_core_charge:                            1.0E-09
- QS|                         eps_rho_gspace:                             1.0E-07
- QS|                         eps_rho_rspace:                             1.0E-07
- QS|                         eps_gvg_rspace:                             3.2E-04
- QS|                         eps_ppl:                                    1.0E-02
- QS|                         eps_ppnl:                                   3.2E-06
-
-
- ATOMIC KIND INFORMATION
-
-  1. Atomic kind: O                                     Number of atoms:       1
-
-     Orbital Basis Set                                             DZVP-GTH-PADE
-
-       Number of orbital shell sets:                                           2
-       Number of orbital shells:                                               5
-       Number of primitive Cartesian functions:                                5
-       Number of Cartesian basis functions:                                   14
-       Number of spherical basis functions:                                   13
-       Norm type:                                                              2
-
-       Normalised Cartesian orbitals:
-
-                        Set   Shell   Orbital            Exponent    Coefficient
-
-                          1       1    2s                8.304404       0.526521
-                                                         2.457945      -0.055011
-                                                         0.759736      -0.404341
-                                                         0.213639      -0.086026
-
-                          1       2    3s                8.304404       0.000000
-                                                         2.457945       0.000000
-                                                         0.759736       0.000000
-                                                         0.213639       0.223960
-
-                          1       3    3px               8.304404      -2.000758
-                                                         2.457945      -1.321077
-                                                         0.759736      -0.480331
-                                                         0.213639      -0.078647
-                          1       3    3py               8.304404      -2.000758
-                                                         2.457945      -1.321077
-                                                         0.759736      -0.480331
-                                                         0.213639      -0.078647
-                          1       3    3pz               8.304404      -2.000758
-                                                         2.457945      -1.321077
-                                                         0.759736      -0.480331
-                                                         0.213639      -0.078647
-
-                          1       4    4px               8.304404       0.000000
-                                                         2.457945       0.000000
-                                                         0.759736       0.000000
-                                                         0.213639       0.207033
-                          1       4    4py               8.304404       0.000000
-                                                         2.457945       0.000000
-                                                         0.759736       0.000000
-                                                         0.213639       0.207033
-                          1       4    4pz               8.304404       0.000000
-                                                         2.457945       0.000000
-                                                         0.759736       0.000000
-                                                         0.213639       0.207033
-
-                          2       1    3dx2              0.800000       1.113825
-                          2       1    3dxy              0.800000       1.929201
-                          2       1    3dxz              0.800000       1.929201
-                          2       1    3dy2              0.800000       1.113825
-                          2       1    3dyz              0.800000       1.929201
-                          2       1    3dz2              0.800000       1.113825
-
-     Potential information for                                       GTH-PADE-q6
-
-       Description:                       Goedecker-Teter-Hutter pseudopotential
-                                           Goedecker et al., PRB 54, 1703 (1996)
-                                          Hartwigsen et al., PRB 58, 3641 (1998)
-                                                      Krack, TCA 114, 145 (2005)
-
-       Gaussian exponent of the core charge distribution:               8.154466
-       Electronic configuration (s p d ...):                               2   4
-
-       Parameters of the local part of the GTH pseudopotential:
-
-                          rloc        C1          C2          C3          C4
-                        0.247621  -16.580318    2.395701
-
-       Parameters of the non-local part of the GTH pseudopotential:
-
-                   l      r(l)      h(i,j,l)
-
-                   0    0.221786   18.266917
-                   1    0.256829
-
-  2. Atomic kind: H                                     Number of atoms:       2
-
-     Orbital Basis Set                                             DZVP-GTH-PADE
-
-       Number of orbital shell sets:                                           2
-       Number of orbital shells:                                               3
-       Number of primitive Cartesian functions:                                5
-       Number of Cartesian basis functions:                                    5
-       Number of spherical basis functions:                                    5
-       Norm type:                                                              2
-
-       Normalised Cartesian orbitals:
-
-                        Set   Shell   Orbital            Exponent    Coefficient
-
-                          1       1    1s                8.374435      -0.083834
-                                                         1.805868      -0.155208
-                                                         0.485253      -0.104875
-                                                         0.165824      -0.128813
-
-                          1       2    2s                8.374435       0.000000
-                                                         1.805868       0.000000
-                                                         0.485253       0.000000
-                                                         0.165824       0.185202
-
-                          2       1    2px               0.700000       0.912668
-                          2       1    2py               0.700000       0.912668
-                          2       1    2pz               0.700000       0.912668
-
-     Potential information for                                       GTH-PADE-q1
-
-       Description:                       Goedecker-Teter-Hutter pseudopotential
-                                           Goedecker et al., PRB 54, 1703 (1996)
-                                          Hartwigsen et al., PRB 58, 3641 (1998)
-                                                      Krack, TCA 114, 145 (2005)
-
-       Gaussian exponent of the core charge distribution:              12.500000
-       Electronic configuration (s p d ...):                                   1
-
-       Parameters of the local part of the GTH pseudopotential:
-
-                          rloc        C1          C2          C3          C4
-                        0.200000   -4.180237    0.725075
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
-  Total number of            - Atomic kinds:                                   2
-                             - Atoms:                                          3
-                             - Shell sets:                                     6
-                             - Shells:                                        11
-                             - Primitive Cartesian functions:                 15
-                             - Cartesian basis functions:                     24
-                             - Spherical basis functions:                     23
-
-  Maximum angular momentum of- Orbital basis functions:                        2
-                             - Local part of the GTH pseudopotential:          2
-                             - Non-local part of the GTH pseudopotential:      0
-
-
- MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom
-
-  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass
-
-       1     1 O    8   12.235322    1.376642   10.869880      6.00      15.9994
-       2     2 H    1   12.415139    2.233125   11.257611      1.00       1.0079
-       3     2 H    1   11.922476    1.573799    9.986994      1.00       1.0079
-
-
-
- REQUESTED STRUCTURE DATA
-
-
- SCF PARAMETERS         Density guess:                                    ATOMIC
-                        --------------------------------------------------------
-                        max_scf:                                             200
-                        max_scf_history:                                       0
-                        max_diis:                                              4
-                        --------------------------------------------------------
-                        eps_scf:                                        1.00E-05
-                        eps_scf_history:                                0.00E+00
-                        eps_diis:                                       1.00E-01
-                        eps_eigval:                                     1.00E-05
-                        --------------------------------------------------------
-                        level_shift [a.u.]:                                 0.00
-                        --------------------------------------------------------
-                        Mixing method:                              PULAY_MIXING
-                                                charge density mixing in g-space
-                        --------------------------------------------------------
-                        No outer SCF
-
- PW_GRID| Information for grid number                                          1
- PW_GRID| Cutoff [a.u.]                                                    100.0
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -54      53                Points:         108
- PW_GRID|   Bounds   2            -54      53                Points:         108
- PW_GRID|   Bounds   3            -54      53                Points:         108
- PW_GRID| Volume element (a.u.^3)  0.1025E-01     Volume (a.u.^3)     12909.5421
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          2
- PW_GRID| Cutoff [a.u.]                                                     33.3
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -32      31                Points:          64
- PW_GRID|   Bounds   2            -32      31                Points:          64
- PW_GRID|   Bounds   3            -32      31                Points:          64
- PW_GRID| Volume element (a.u.^3)  0.4925E-01     Volume (a.u.^3)     12909.5421
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          3
- PW_GRID| Cutoff [a.u.]                                                     11.1
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -18      17                Points:          36
- PW_GRID|   Bounds   2            -18      17                Points:          36
- PW_GRID|   Bounds   3            -18      17                Points:          36
- PW_GRID| Volume element (a.u.^3)  0.2767         Volume (a.u.^3)     12909.5421
- PW_GRID| Grid span                                                    FULLSPACE
-
- PW_GRID| Information for grid number                                          4
- PW_GRID| Cutoff [a.u.]                                                      3.7
- PW_GRID| spherical cutoff:                                                   NO
- PW_GRID|   Bounds   1            -12      11                Points:          24
- PW_GRID|   Bounds   2            -12      11                Points:          24
- PW_GRID|   Bounds   3            -12      11                Points:          24
- PW_GRID| Volume element (a.u.^3)  0.9338         Volume (a.u.^3)     12909.5421
- PW_GRID| Grid span                                                    FULLSPACE
-
- POISSON| Solver                                                        PERIODIC
- POISSON| Periodicity                                                        XYZ
-
- RS_GRID| Information for grid number                                          1
- RS_GRID|   Bounds   1            -54      53                Points:         108
- RS_GRID|   Bounds   2            -54      53                Points:         108
- RS_GRID|   Bounds   3            -54      53                Points:         108
-
- RS_GRID| Information for grid number                                          2
- RS_GRID|   Bounds   1            -32      31                Points:          64
- RS_GRID|   Bounds   2            -32      31                Points:          64
- RS_GRID|   Bounds   3            -32      31                Points:          64
-
- RS_GRID| Information for grid number                                          3
- RS_GRID|   Bounds   1            -18      17                Points:          36
- RS_GRID|   Bounds   2            -18      17                Points:          36
- RS_GRID|   Bounds   3            -18      17                Points:          36
-
- RS_GRID| Information for grid number                                          4
- RS_GRID|   Bounds   1            -12      11                Points:          24
- RS_GRID|   Bounds   2            -12      11                Points:          24
- RS_GRID|   Bounds   3            -12      11                Points:          24
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
-              Process row      Number of particles         Number of matrix rows
-                        0                        3                            -1
-                      Sum                        3                            -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
-              Process col      Number of particles      Number of matrix columns
-                        0                        3                            -1
-                      Sum                        3                            -1
-
- <distribution_2d> {      id_nr=         1      ref_count=         1,
-    n_row_distribution=              3,
-      row_distribution= (     0,     0,     0,),
-    n_col_distribution=              3,
-      col_distribution= (     0,     0,     0,),
-    n_local_rows= (     1,     2,),
-      local_rows=(
-(      1 )
-(      2,     3 )
- ),
-    n_local_cols= (     1,     2,),
-      local_cols=(
-(      1 )
-(      2,     3 )
- ),
-    blacs_env=  group=         0, ref_count=         5,
-  mepos=(       0,       0),
-  num_pe=(       1,       1),
-  blacs2mpi=      0
-  para_env=<cp_para_env id=     0>,
-  my_pid=         0, n_pid=         1 }
- }
-
- *******************************************************************************
- ***                     STARTING GEOMETRY OPTIMIZATION                      ***
- ***                           CONJUGATE GRADIENTS                           ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
-               and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: O
-
- Electronic structure
-    Total number of core electrons                                          2.00
-    Total number of valence electrons                                       6.00
-    Total number of electrons                                               8.00
-    Multiplicity                                                   not specified
-    S   [  2.00] 2.00
-    P      4.00
-
-
- *******************************************************************************
-                  Iteration          Convergence                     Energy [au]
- *******************************************************************************
-                          1         1.68085                     -14.857481728656
-                          2         2.15642                     -14.936142370053
-                          3        0.890654E-01                 -15.701381433081
-                          4        0.300038E-02                 -15.702655347039
-                          5        0.124050E-02                 -15.702656532555
-                          6        0.771851E-03                 -15.702656682204
-                          7        0.254544E-04                 -15.702656776553
-                          8        0.154783E-06                 -15.702656776662
-
- Energy components [Hartree]           Total Energy ::          -15.702656776662
-                                        Band Energy ::           -2.982159100248
-                                     Kinetic Energy ::           11.942300538966
-                                   Potential Energy ::          -27.644957315628
-                                      Virial (-V/T) ::            2.314877039430
-                                        Core Energy ::          -26.240316547129
-                                          XC Energy ::           -3.168822356033
-                                     Coulomb Energy ::           13.706482126500
-                       Total Pseudopotential Energy ::          -38.217120617695
-                       Local Pseudopotential Energy ::          -39.522374145046
-                    Nonlocal Pseudopotential Energy ::            1.305253527351
-                                        Confinement ::            0.345035316001
-
- Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
-
-                       1     0          2.000      -0.854038          -23.239548
-
-                       1     1          4.000      -0.318521           -8.667395
-
-
- Guess for atomic kind: H
-
- Electronic structure
-    Total number of core electrons                                          0.00
-    Total number of valence electrons                                       1.00
-    Total number of electrons                                               1.00
-    Multiplicity                                                   not specified
-    S      1.00
-
-
- *******************************************************************************
-                  Iteration          Convergence                     Energy [au]
- *******************************************************************************
-                          1        0.316011E-02                  -0.422390558413
-                          2        0.333152E-03                  -0.422399635530
-                          3        0.114302E-06                  -0.422399737491
-
- Energy components [Hartree]           Total Energy ::           -0.422399737491
-                                        Band Energy ::           -0.193019372217
-                                     Kinetic Energy ::            0.475009752129
-                                   Potential Energy ::           -0.897409489620
-                                      Virial (-V/T) ::            1.889244348347
-                                        Core Energy ::           -0.478923189740
-                                          XC Energy ::           -0.248206713182
-                                     Coulomb Energy ::            0.304730165431
-                       Total Pseudopotential Energy ::           -0.971460622099
-                       Local Pseudopotential Energy ::           -0.971460622099
-                    Nonlocal Pseudopotential Energy ::            0.000000000000
-                                        Confinement ::            0.175276802303
-
- Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]
-
-                       1     0          1.000      -0.193019           -5.252324
-
- Re-scaling the density matrix to get the right number of electrons
-                  # Electrons              Trace(P)               Scaling factor
-                            8                 8.000                        1.000
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000012802       -0.0000012802
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000013541
-  Total charge density g-space grids:          -0.0000013541
-
-
-  Core Hamiltonian energy:                                         12.3506752813
-  Hartree energy:                                                  18.4153398295
-  Exchange-correlation energy:                                     -3.9422530834
-  Coulomb (electron-electron) energy:                              16.4480097467
-        Maximum deviation from MO S-orthonormality                    0.1000E+01
-        Minimum/Maximum MO magnitude              0.0000E+00          0.0000E+00
-     1 NoMix/Diag. 0.50E+00    0.4     1.14126074       -17.0091284306 -1.70E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016413       -0.0000016413
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017153
-  Total charge density g-space grids:          -0.0000017153
-
-
-  Core Hamiltonian energy:                                         14.4221595465
-  Hartree energy:                                                  17.6066113156
-  Exchange-correlation energy:                                     -4.1278333163
-  Coulomb (electron-electron) energy:                              17.4946273649
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.1012E+01          0.1625E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.37692421       -15.9319529123  1.08E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016733       -0.0000016733
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017473
-  Total charge density g-space grids:          -0.0000017473
-
-
-  Core Hamiltonian energy:                                         12.6312492162
-  Hartree energy:                                                  17.9060731497
-  Exchange-correlation energy:                                     -4.1360041770
-  Coulomb (electron-electron) energy:                              17.5498370666
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8331E+00          0.1618E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.08104039       -17.4315722690 -1.50E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016740       -0.0000016740
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017479
-  Total charge density g-space grids:          -0.0000017479
-
-
-  Core Hamiltonian energy:                                         12.9100209779
-  Hartree energy:                                                  17.9123059955
-  Exchange-correlation energy:                                     -4.1452184298
-  Coulomb (electron-electron) energy:                              17.6231578406
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8593E+00          0.1598E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01022197       -17.1557819144  2.76E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016706       -0.0000016706
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017445
-  Total charge density g-space grids:          -0.0000017445
-
-
-  Core Hamiltonian energy:                                         12.8597730968
-  Hartree energy:                                                  17.9259697675
-  Exchange-correlation energy:                                     -4.1445272410
-  Coulomb (electron-electron) energy:                              17.6302261037
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8547E+00          0.1597E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00392885       -17.1916748347 -3.59E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016693       -0.0000016693
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8774914354
-  Hartree energy:                                                  17.9305473931
-  Exchange-correlation energy:                                     -4.1444537944
-  Coulomb (electron-electron) energy:                              17.6379190969
-        Maximum deviation from MO S-orthonormality                    0.4459E-15
-        Minimum/Maximum MO magnitude              0.8564E+00          0.1597E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00130980       -17.1693054239  2.24E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016693       -0.0000016693
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017432
-  Total charge density g-space grids:          -0.0000017432
-
-
-  Core Hamiltonian energy:                                         12.8812795139
-  Hartree energy:                                                  17.9310748918
-  Exchange-correlation energy:                                     -4.1443900639
-  Coulomb (electron-electron) energy:                              17.6423566869
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1597E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00059051       -17.1649261163  4.38E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016693       -0.0000016693
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017432
-  Total charge density g-space grids:          -0.0000017432
-
-
-  Core Hamiltonian energy:                                         12.8802943190
-  Hartree energy:                                                  17.9322685702
-  Exchange-correlation energy:                                     -4.1442126339
-  Coulomb (electron-electron) energy:                              17.6462649762
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8568E+00          0.1597E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00056162       -17.1645402028  3.86E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8810474282
-  Hartree energy:                                                  17.9322032846
-  Exchange-correlation energy:                                     -4.1441271714
-  Coulomb (electron-electron) energy:                              17.6475086102
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1596E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00020889       -17.1637669166  7.73E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016693       -0.0000016693
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8806883968
-  Hartree energy:                                                  17.9324248766
-  Exchange-correlation energy:                                     -4.1440706979
-  Coulomb (electron-electron) energy:                              17.6481528211
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1596E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00008745       -17.1638478825 -8.10E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8809016504
-  Hartree energy:                                                  17.9323804338
-  Exchange-correlation energy:                                     -4.1440579547
-  Coulomb (electron-electron) energy:                              17.6484078421
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00003405       -17.1636663285  1.82E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8807843422
-  Hartree energy:                                                  17.9324276361
-  Exchange-correlation energy:                                     -4.1440484980
-  Coulomb (electron-electron) energy:                              17.6485321661
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1596E+01
-    12 Pulay/Diag. 0.50E+00    0.6     0.00001742       -17.1637269776 -6.06E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808290180
-  Hartree energy:                                                  17.9324360677
-  Exchange-correlation energy:                                     -4.1440471029
-  Coulomb (electron-electron) energy:                              17.6485686029
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-    13 Pulay/Diag. 0.50E+00    0.6     0.00000474       -17.1636724752  5.45E-05
-
-  *** SCF run converged in    13 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-  Overlap energy of the core charge distribution:               0.00000008790619
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.88082901797401
-  Hartree energy:                                              17.93243606773645
-  Exchange-correlation energy:                                 -4.14404710293827
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.64856860294379
-
-  Total energy:                                               -17.16367247523646
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_0.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.624692                 -0.624692
-       2     H        2          0.687615                  0.312385
-       3     H        2          0.687693                  0.312307
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.550                         -0.550
-      2       H      2       1.000          0.725                          0.275
-      3       H      2       1.000          0.725                          0.275
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.74763221804082
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.465603                 -0.465603
-       2     H        2          0.767185                  0.232815
-       3     H        2          0.767213                  0.232787
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.708700
-     2  H     0.354360
-     3  H     0.354338
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24334376 Y=    1.93627869 Z=   -0.91717773     Total=      2.15629459
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.91342913      -0.47446118      -0.32435944      -0.25090680
- Fermi Energy [eV] :   -6.827521
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808364114
-  Hartree energy:                                                  17.9324352807
-  Exchange-correlation energy:                                     -4.1440483166
-  Coulomb (electron-electron) energy:                              17.6485942485
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034968    0.277238   -0.130278
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091591    0.726228   -0.341297
-     1       1          gth_ppl      0.018040   -0.142963    0.067178
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017911    0.141965   -0.066682
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.181419    1.432840   -0.672387
-     1       1         rho_elec      0.305100   -2.415992    1.135784
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002750    0.019318   -0.007681
-
-     2       2          overlap     -0.045582   -0.223060   -0.097567
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.133677   -0.603450   -0.292479
-     2       2          gth_ppl      0.025063    0.117109    0.054332
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026203   -0.118049   -0.057336
-     2       2     core_overlap     -0.000000   -0.000001   -0.000000
-     2       2         rho_core     -0.022255   -0.095034   -0.048456
-     2       2         rho_elec      0.198715    0.905852    0.433629
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.003941   -0.016633   -0.007877
-
-     3       2          overlap      0.080549   -0.054178    0.227845
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.225269   -0.122778    0.633776
-     3       2          gth_ppl     -0.043102    0.025854   -0.121510
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044115   -0.023916    0.124018
-     3       2     core_overlap      0.000000   -0.000000    0.000001
-     3       2         rho_core      0.037763   -0.014856    0.102183
-     3       2         rho_elec     -0.336791    0.188787   -0.948034
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.007803   -0.001087    0.018279
-
-  Sum of total                       0.001112    0.001598    0.002720
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.163667082526786
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00394075     0.01663323     0.00787723
-      3      2      H          -0.00780279     0.00108671    -0.01827857
- SUM OF ATOMIC FORCES          -0.00386204     0.01771995    -0.01040134     0.02090693
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------  Informations at step =     0 ------------
-  Optimization Method        =                   SD
-  Total Energy               =       -17.1636670825
-  Used time                  =                9.721
- ---------------------------------------------------
-
- --------------------------
- OPTIMIZATION STEP:      1
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 0
-
-  B(1) =   1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808364114
-  Hartree energy:                                                  17.9324352807
-  Exchange-correlation energy:                                     -4.1440483166
-  Coulomb (electron-electron) energy:                              17.6485942485
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00000319       -17.1636670825 -1.72E+01
-
-  *** SCF run converged in     1 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-  Overlap energy of the core charge distribution:               0.00000008790619
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.88083641142988
-  Hartree energy:                                              17.93243528069200
-  Exchange-correlation energy:                                 -4.14404831664001
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.64859424847884
-
-  Total energy:                                               -17.16366708252678
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.624686                 -0.624686
-       2     H        2          0.687618                  0.312382
-       3     H        2          0.687696                  0.312304
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.550                         -0.550
-      2       H      2       1.000          0.725                          0.275
-      3       H      2       1.000          0.725                          0.275
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.74761753857454
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.465600                 -0.465600
-       2     H        2          0.767186                  0.232814
-       3     H        2          0.767214                  0.232786
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.708691
-     2  H     0.354356
-     3  H     0.354333
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24334097 Y=    1.93625652 Z=   -0.91716744     Total=      2.15626998
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.91342631      -0.47445836      -0.32435579      -0.25090352
- Fermi Energy [eV] :   -6.827432
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.163667082526779
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 0
-
-  B(1) =   2.000000
-  B(2) =  -1.000000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016374       -0.0000016374
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018403
-  Total charge density g-space grids:          -0.0000018403
-
-
-  Core Hamiltonian energy:                                         12.8282202213
-  Hartree energy:                                                  17.9599248853
-  Exchange-correlation energy:                                     -4.1148956808
-  Coulomb (electron-electron) energy:                              17.4486858463
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8610E+00          0.1606E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.09314893       -17.1596411102 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016240       -0.0000016240
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018269
-  Total charge density g-space grids:          -0.0000018269
-
-
-  Core Hamiltonian energy:                                         12.5051837406
-  Hartree energy:                                                  18.0824375845
-  Exchange-correlation energy:                                     -4.0912242853
-  Coulomb (electron-electron) energy:                              17.3179466441
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8431E+00          0.1507E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.05242231       -17.3364934962 -1.77E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016490       -0.0000016490
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018519
-  Total charge density g-space grids:          -0.0000018519
-
-
-  Core Hamiltonian energy:                                         12.7537750721
-  Hartree energy:                                                  18.0647144508
-  Exchange-correlation energy:                                     -4.0927055638
-  Coulomb (electron-electron) energy:                              17.3306325021
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8654E+00          0.1514E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.01721066       -17.1071065770  2.29E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016487       -0.0000016487
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018516
-  Total charge density g-space grids:          -0.0000018516
-
-
-  Core Hamiltonian energy:                                         12.6958425307
-  Hartree energy:                                                  18.0652926045
-  Exchange-correlation energy:                                     -4.0921474598
-  Coulomb (electron-electron) energy:                              17.3267940361
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8602E+00          0.1519E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00188574       -17.1639028607 -5.68E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016488       -0.0000016488
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018517
-  Total charge density g-space grids:          -0.0000018517
-
-
-  Core Hamiltonian energy:                                         12.7013698981
-  Hartree energy:                                                  18.0644396089
-  Exchange-correlation energy:                                     -4.0920991749
-  Coulomb (electron-electron) energy:                              17.3261930225
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8606E+00          0.1518E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00038991       -17.1591802039  4.72E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-
-  Core Hamiltonian energy:                                         12.7000671319
-  Hartree energy:                                                  18.0640166000
-  Exchange-correlation energy:                                     -4.0920358930
-  Coulomb (electron-electron) energy:                              17.3255116183
-        Maximum deviation from MO S-orthonormality                    0.3553E-14
-        Minimum/Maximum MO magnitude              0.8605E+00          0.1518E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00015544       -17.1608426971 -1.66E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-
-  Core Hamiltonian energy:                                         12.6995917089
-  Hartree energy:                                                  18.0639071702
-  Exchange-correlation energy:                                     -4.0920066771
-  Coulomb (electron-electron) energy:                              17.3251158528
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8605E+00          0.1518E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00004638       -17.1613983340 -5.56E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-
-  Core Hamiltonian energy:                                         12.6995511347
-  Hartree energy:                                                  18.0638682574
-  Exchange-correlation energy:                                     -4.0919902591
-  Coulomb (electron-electron) energy:                              17.3248717595
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8605E+00          0.1519E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00003099       -17.1614614029 -6.31E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-
-  Core Hamiltonian energy:                                         12.6995443923
-  Hartree energy:                                                  18.0638561664
-  Exchange-correlation energy:                                     -4.0919850421
-  Coulomb (electron-electron) energy:                              17.3247761014
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8605E+00          0.1519E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00001176       -17.1614750194 -1.36E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-
-  Core Hamiltonian energy:                                         12.6995441181
-  Hartree energy:                                                  18.0638552434
-  Exchange-correlation energy:                                     -4.0919826577
-  Coulomb (electron-electron) energy:                              17.3247293785
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8605E+00          0.1519E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00000549       -17.1614738322  1.19E-06
-
-  *** SCF run converged in    10 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016489       -0.0000016489
-  Core density on regular grids:                7.9999997971       -0.0000002029
-  Total charge density on r-space grids:       -0.0000018518
-  Total charge density g-space grids:          -0.0000018518
-
-  Overlap energy of the core charge distribution:               0.00000000989725
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.69954411811349
-  Hartree energy:                                              18.06385524344191
-  Exchange-correlation energy:                                 -4.09198265770861
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.32472937853851
-
-  Total energy:                                               -17.16147383217080
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628135                 -0.628135
-       2     H        2          0.685789                  0.314211
-       3     H        2          0.686076                  0.313924
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.563                         -0.563
-      2       H      2       1.000          0.719                          0.281
-      3       H      2       1.000          0.718                          0.282
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.52384837867167
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.499092                 -0.499092
-       2     H        2          0.750930                  0.249070
-       3     H        2          0.749978                  0.250022
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.683573
-     2  H     0.342036
-     3  H     0.341535
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25429238 Y=    1.96104860 Z=   -0.94021148     Total=      2.18960587
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.88938045      -0.45597197      -0.32014378      -0.24578413
- Fermi Energy [eV] :   -6.688126
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.161473832170799
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 1
-
-  B(1) =   2.500000
-  B(2) =  -2.000000
-  B(3) =   0.500000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016831       -0.0000016831
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019613
-  Total charge density g-space grids:          -0.0000019613
-
-
-  Core Hamiltonian energy:                                         12.7278275014
-  Hartree energy:                                                  18.1465101073
-  Exchange-correlation energy:                                     -4.1412273722
-  Coulomb (electron-electron) energy:                              17.6912516089
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8501E+00          0.1396E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.35670575       -17.0997779604 -1.71E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017468       -0.0000017468
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000020250
-  Total charge density g-space grids:          -0.0000020250
-
-
-  Core Hamiltonian energy:                                         13.9559148082
-  Hartree energy:                                                  17.6634922728
-  Exchange-correlation energy:                                     -4.2322411777
-  Coulomb (electron-electron) energy:                              18.1869653662
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.9275E+00          0.1788E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.17256417       -16.4457222936  6.54E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016454       -0.0000016454
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019236
-  Total charge density g-space grids:          -0.0000019236
-
-
-  Core Hamiltonian energy:                                         13.1642910890
-  Hartree energy:                                                  17.7016467433
-  Exchange-correlation energy:                                     -4.2365601910
-  Coulomb (electron-electron) energy:                              18.1996776537
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8443E+00          0.1760E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.05554014       -17.2035105556 -7.58E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019297
-  Total charge density g-space grids:          -0.0000019297
-
-
-  Core Hamiltonian energy:                                         13.2762859051
-  Hartree energy:                                                  17.6900793945
-  Exchange-correlation energy:                                     -4.2403440928
-  Coulomb (electron-electron) energy:                              18.2243932981
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8564E+00          0.1729E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01055538       -17.1068669901  9.66E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016510       -0.0000016510
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019292
-  Total charge density g-space grids:          -0.0000019292
-
-
-  Core Hamiltonian energy:                                         13.2385936387
-  Hartree energy:                                                  17.6938472529
-  Exchange-correlation energy:                                     -4.2405207391
-  Coulomb (electron-electron) energy:                              18.2275870261
-        Maximum deviation from MO S-orthonormality                    0.6758E-15
-        Minimum/Maximum MO magnitude              0.8526E+00          0.1734E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00166654       -17.1409680444 -3.41E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016503       -0.0000016503
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019285
-  Total charge density g-space grids:          -0.0000019285
-
-
-  Core Hamiltonian energy:                                         13.2430139518
-  Hartree energy:                                                  17.6956844075
-  Exchange-correlation energy:                                     -4.2406882850
-  Coulomb (electron-electron) energy:                              18.2306392073
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8531E+00          0.1733E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00065723       -17.1348781226  6.09E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016502       -0.0000016502
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019284
-  Total charge density g-space grids:          -0.0000019284
-
-
-  Core Hamiltonian energy:                                         13.2445182924
-  Hartree energy:                                                  17.6959618258
-  Exchange-correlation energy:                                     -4.2407444489
-  Coulomb (electron-electron) energy:                              18.2321504352
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8532E+00          0.1733E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00017923       -17.1331525275  1.73E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016501       -0.0000016501
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019283
-  Total charge density g-space grids:          -0.0000019283
-
-
-  Core Hamiltonian energy:                                         13.2444357834
-  Hartree energy:                                                  17.6962616596
-  Exchange-correlation energy:                                     -4.2407666091
-  Coulomb (electron-electron) energy:                              18.2334399135
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8532E+00          0.1733E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00016873       -17.1329573629  1.95E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016501       -0.0000016501
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019283
-  Total charge density g-space grids:          -0.0000019283
-
-
-  Core Hamiltonian energy:                                         13.2445419242
-  Hartree energy:                                                  17.6962495089
-  Exchange-correlation energy:                                     -4.2407675013
-  Coulomb (electron-electron) energy:                              18.2338443511
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8532E+00          0.1732E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00004880       -17.1328642651  9.31E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016501       -0.0000016501
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019283
-  Total charge density g-space grids:          -0.0000019283
-
-
-  Core Hamiltonian energy:                                         13.2444612981
-  Hartree energy:                                                  17.6962962406
-  Exchange-correlation energy:                                     -4.2407670033
-  Coulomb (electron-electron) energy:                              18.2341031759
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8532E+00          0.1732E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00002857       -17.1328976616 -3.34E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016501       -0.0000016501
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019283
-  Total charge density g-space grids:          -0.0000019283
-
-
-  Core Hamiltonian energy:                                         13.2444818942
-  Hartree energy:                                                  17.6962983370
-  Exchange-correlation energy:                                     -4.2407661308
-  Coulomb (electron-electron) energy:                              18.2341854114
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8532E+00          0.1732E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00000781       -17.1328740965  2.36E-05
-
-  *** SCF run converged in    11 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016501       -0.0000016501
-  Core density on regular grids:                7.9999997218       -0.0000002782
-  Total charge density on r-space grids:       -0.0000019283
-  Total charge density g-space grids:          -0.0000019283
-
-  Overlap energy of the core charge distribution:               0.00000234899953
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     13.24448189418318
-  Hartree energy:                                              17.69629833702024
-  Exchange-correlation energy:                                 -4.24076613080539
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 18.23418541143111
-
-  Total energy:                                               -17.13287409651727
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.599210                 -0.599210
-       2     H        2          0.700173                  0.299827
-       3     H        2          0.700617                  0.299383
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.517                         -0.517
-      2       H      2       1.000          0.741                          0.259
-      3       H      2       1.000          0.742                          0.258
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  14.19176615005982
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.393494                 -0.393494
-       2     H        2          0.801893                  0.198107
-       3     H        2          0.804613                  0.195387
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.751457
-     2  H     0.375346
-     3  H     0.376109
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.22197523 Y=    1.88073441 Z=   -0.87089261     Total=      2.08443970
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.96022776      -0.50760908      -0.33253531      -0.26035823
- Fermi Energy [eV] :   -7.084708
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.132874096517270
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 2
-
-  B(1) =   2.800000
-  B(2) =  -2.800000
-  B(3) =   1.200000
-  B(4) =  -0.200000
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016389       -0.0000016389
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017129
-  Total charge density g-space grids:          -0.0000017129
-
-
-  Core Hamiltonian energy:                                         13.8930525811
-  Hartree energy:                                                  17.1852388830
-  Exchange-correlation energy:                                     -4.3066675112
-  Coulomb (electron-electron) energy:                              18.5035918866
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8154E+00          0.2663E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.81656101       -17.0612665052 -1.71E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015171       -0.0000015171
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000015911
-  Total charge density g-space grids:          -0.0000015911
-
-
-  Core Hamiltonian energy:                                         11.6277610209
-  Hartree energy:                                                  18.0094656148
-  Exchange-correlation energy:                                     -4.1421543237
-  Coulomb (electron-electron) energy:                              17.6135612625
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.7461E+00          0.1496E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.32206409       -18.3378181460 -1.28E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016716       -0.0000016716
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017456
-  Total charge density g-space grids:          -0.0000017456
-
-
-  Core Hamiltonian energy:                                         13.1738689499
-  Hartree energy:                                                  17.9228471195
-  Exchange-correlation energy:                                     -4.1493323492
-  Coulomb (electron-electron) energy:                              17.6893223508
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8849E+00          0.1563E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.10971166       -16.8855067378  1.45E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016679       -0.0000016679
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017419
-  Total charge density g-space grids:          -0.0000017419
-
-
-  Core Hamiltonian energy:                                         12.8337209287
-  Hartree energy:                                                  17.9405996522
-  Exchange-correlation energy:                                     -4.1449239734
-  Coulomb (electron-electron) energy:                              17.6600909246
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8528E+00          0.1603E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01798009       -17.2034938506 -3.18E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016686       -0.0000016686
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017425
-  Total charge density g-space grids:          -0.0000017425
-
-
-  Core Hamiltonian energy:                                         12.8913125780
-  Hartree energy:                                                  17.9354744302
-  Exchange-correlation energy:                                     -4.1447743355
-  Coulomb (electron-electron) energy:                              17.6572837045
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1594E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00242339       -17.1508777852  5.26E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016692       -0.0000016692
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017431
-  Total charge density g-space grids:          -0.0000017431
-
-
-  Core Hamiltonian energy:                                         12.8832297678
-  Hartree energy:                                                  17.9333856393
-  Exchange-correlation energy:                                     -4.1444256555
-  Coulomb (electron-electron) energy:                              17.6535682059
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1596E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00081669       -17.1607007064 -9.82E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017434
-  Total charge density g-space grids:          -0.0000017434
-
-
-  Core Hamiltonian energy:                                         12.8810193245
-  Hartree energy:                                                  17.9327757723
-  Exchange-correlation energy:                                     -4.1442367200
-  Coulomb (electron-electron) energy:                              17.6512697697
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00027040       -17.1633320812 -2.63E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808084295
-  Hartree energy:                                                  17.9325225334
-  Exchange-correlation energy:                                     -4.1441158098
-  Coulomb (electron-electron) energy:                              17.6496678370
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00019397       -17.1636753049 -3.43E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8807816154
-  Hartree energy:                                                  17.9324701687
-  Exchange-correlation energy:                                     -4.1440777438
-  Coulomb (electron-electron) energy:                              17.6490989878
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00006461       -17.1637164178 -4.11E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808039577
-  Hartree energy:                                                  17.9324587459
-  Exchange-correlation energy:                                     -4.1440601076
-  Coulomb (electron-electron) energy:                              17.6488213014
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00002902       -17.1636878620  2.86E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808302491
-  Hartree energy:                                                  17.9324342055
-  Exchange-correlation energy:                                     -4.1440511169
-  Coulomb (electron-electron) energy:                              17.6486503390
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00001741       -17.1636771203  1.07E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808188898
-  Hartree energy:                                                  17.9324459808
-  Exchange-correlation energy:                                     -4.1440490624
-  Coulomb (electron-electron) energy:                              17.6486252051
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1596E+01
-    12 Pulay/Diag. 0.50E+00    0.6     0.00000536       -17.1636746497  2.47E-06
-
-  *** SCF run converged in    12 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-  Overlap energy of the core charge distribution:               0.00000008790619
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.88081888982952
-  Hartree energy:                                              17.93244598082055
-  Exchange-correlation energy:                                 -4.14404906235695
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.64862520509356
-
-  Total energy:                                               -17.16367464971554
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.624686                 -0.624686
-       2     H        2          0.687618                  0.312382
-       3     H        2          0.687696                  0.312304
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.550                         -0.550
-      2       H      2       1.000          0.725                          0.275
-      3       H      2       1.000          0.725                          0.275
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.74763476102111
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.465600                 -0.465600
-       2     H        2          0.767186                  0.232814
-       3     H        2          0.767214                  0.232786
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.708690
-     2  H     0.354355
-     3  H     0.354333
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24334015 Y=    1.93625374 Z=   -0.91716502     Total=      2.15626637
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.91342257      -0.47445442      -0.32435183      -0.25089971
- Fermi Energy [eV] :   -6.827328
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016694       -0.0000016694
-  Core density on regular grids:                7.9999999260       -0.0000000740
-  Total charge density on r-space grids:       -0.0000017433
-  Total charge density g-space grids:          -0.0000017433
-
-
-  Core Hamiltonian energy:                                         12.8808393824
-  Hartree energy:                                                  17.9324324452
-  Exchange-correlation energy:                                     -4.1440484521
-  Coulomb (electron-electron) energy:                              17.6485940808
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034968    0.277235   -0.130277
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091591    0.726228   -0.341297
-     1       1          gth_ppl      0.018040   -0.142963    0.067178
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017911    0.141965   -0.066682
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.181418    1.432835   -0.672383
-     1       1         rho_elec      0.305099   -2.415985    1.135780
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002750    0.019316   -0.007681
-
-     2       2          overlap     -0.045581   -0.223057   -0.097566
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.133677   -0.603450   -0.292478
-     2       2          gth_ppl      0.025062    0.117109    0.054332
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026203   -0.118049   -0.057336
-     2       2     core_overlap     -0.000000   -0.000001   -0.000000
-     2       2         rho_core     -0.022255   -0.095035   -0.048455
-     2       2         rho_elec      0.198714    0.905851    0.433627
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.003940   -0.016632   -0.007877
-
-     3       2          overlap      0.080549   -0.054178    0.227843
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.225268   -0.122778    0.633776
-     3       2          gth_ppl     -0.043102    0.025854   -0.121510
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044114   -0.023916    0.124018
-     3       2     core_overlap      0.000000   -0.000000    0.000001
-     3       2         rho_core      0.037763   -0.014857    0.102183
-     3       2         rho_elec     -0.336790    0.188788   -0.948032
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.007802   -0.001087    0.018277
-
-  Sum of total                       0.001112    0.001598    0.002720
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.163667082526253
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00394044     0.01663207     0.00787651
-      3      2      H          -0.00780235     0.00108664    -0.01827734
- SUM OF ATOMIC FORCES          -0.00386191     0.01771871    -0.01040083     0.02090560
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017250       -0.0000017250
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019723
-  Total charge density g-space grids:          -0.0000019723
-
-
-  Core Hamiltonian energy:                                         11.7810767684
-  Hartree energy:                                                  18.9177267148
-  Exchange-correlation energy:                                     -3.9251570249
-  Coulomb (electron-electron) energy:                              16.4269392978
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.6187E+00          0.1064E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.65602547       -17.0592440578 -1.71E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000018665       -0.0000018665
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000021138
-  Total charge density g-space grids:          -0.0000021138
-
-
-  Core Hamiltonian energy:                                         14.4358396262
-  Hartree energy:                                                  17.8567365245
-  Exchange-correlation energy:                                     -4.1164942243
-  Coulomb (electron-electron) energy:                              17.4792051162
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.1022E+01          0.1629E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.42094204       -15.6568085897  1.40E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016681       -0.0000016681
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019155
-  Total charge density g-space grids:          -0.0000019155
-
-
-  Core Hamiltonian energy:                                         12.4524392226
-  Hartree energy:                                                  17.9818389046
-  Exchange-correlation energy:                                     -4.1119735571
-  Coulomb (electron-electron) energy:                              17.4296562895
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8268E+00          0.1600E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.12091188       -17.5105859460 -1.85E+00
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016683       -0.0000016683
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019157
-  Total charge density g-space grids:          -0.0000019157
-
-
-  Core Hamiltonian energy:                                         12.8072391523
-  Hartree energy:                                                  17.9872049081
-  Exchange-correlation energy:                                     -4.1166569764
-  Coulomb (electron-electron) energy:                              17.4637604700
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8601E+00          0.1555E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01071531       -17.1551034320  3.55E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016678       -0.0000016678
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019152
-  Total charge density g-space grids:          -0.0000019152
-
-
-  Core Hamiltonian energy:                                         12.7732411401
-  Hartree energy:                                                  17.9944542662
-  Exchange-correlation energy:                                     -4.1169928056
-  Coulomb (electron-electron) energy:                              17.4700648035
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1560E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00331085       -17.1821879153 -2.71E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016669       -0.0000016669
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019143
-  Total charge density g-space grids:          -0.0000019143
-
-
-  Core Hamiltonian energy:                                         12.7826044150
-  Hartree energy:                                                  17.9982368385
-  Exchange-correlation energy:                                     -4.1172591974
-  Coulomb (electron-electron) energy:                              17.4759325200
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1558E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00133765       -17.1693084599  1.29E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019140
-  Total charge density g-space grids:          -0.0000019140
-
-
-  Core Hamiltonian energy:                                         12.7862612342
-  Hartree energy:                                                  17.9990595393
-  Exchange-correlation energy:                                     -4.1173407129
-  Coulomb (electron-electron) energy:                              17.4793800392
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1557E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00044932       -17.1649104554  4.40E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019140
-  Total charge density g-space grids:          -0.0000019140
-
-
-  Core Hamiltonian energy:                                         12.7862887250
-  Hartree energy:                                                  17.9996020701
-  Exchange-correlation energy:                                     -4.1173561763
-  Coulomb (electron-electron) energy:                              17.4817195626
-        Maximum deviation from MO S-orthonormality                    0.4441E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1557E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00031926       -17.1643558972  5.55E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-
-  Core Hamiltonian energy:                                         12.7865489979
-  Hartree energy:                                                  17.9995919714
-  Exchange-correlation energy:                                     -4.1173420226
-  Coulomb (electron-electron) energy:                              17.4825761480
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1557E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00010877       -17.1640915693  2.64E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-
-  Core Hamiltonian energy:                                         12.7863742840
-  Hartree energy:                                                  17.9996927864
-  Exchange-correlation energy:                                     -4.1173345729
-  Coulomb (electron-electron) energy:                              17.4830833770
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1557E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00005875       -17.1641580185 -6.64E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-
-  Core Hamiltonian energy:                                         12.7864389785
-  Hartree energy:                                                  17.9996845892
-  Exchange-correlation energy:                                     -4.1173300985
-  Coulomb (electron-electron) energy:                              17.4832139334
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1557E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00001449       -17.1640970467  6.10E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-
-  Core Hamiltonian energy:                                         12.7864076938
-  Hartree energy:                                                  17.9996866843
-  Exchange-correlation energy:                                     -4.1173291918
-  Coulomb (electron-electron) energy:                              17.4832731791
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1557E+01
-    12 Pulay/Diag. 0.50E+00    0.6     0.00000563       -17.1641253297 -2.83E-05
-
-  *** SCF run converged in    12 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-  Overlap energy of the core charge distribution:               0.00000002993139
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.78640769380677
-  Hartree energy:                                              17.99968668426499
-  Exchange-correlation energy:                                 -4.11732919182507
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.48327317906260
-
-  Total energy:                                               -17.16412532973675
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627345                 -0.627345
-       2     H        2          0.686248                  0.313752
-       3     H        2          0.686407                  0.313593
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.557                         -0.557
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.721                          0.279
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.63137546178251
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.483252                 -0.483252
-       2     H        2          0.758632                  0.241368
-       3     H        2          0.758116                  0.241884
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.696064
-     2  H     0.348161
-     3  H     0.347901
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24904778 Y=    1.94967989 Z=   -0.92928126     Total=      2.17412974
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90097383      -0.46503246      -0.32217784      -0.24827817
- Fermi Energy [eV] :   -6.755993
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016667       -0.0000016667
-  Core density on regular grids:                7.9999997526       -0.0000002474
-  Total charge density on r-space grids:       -0.0000019141
-  Total charge density g-space grids:          -0.0000019141
-
-
-  Core Hamiltonian energy:                                         12.7864012629
-  Hartree energy:                                                  17.9996979886
-  Exchange-correlation energy:                                     -4.1173286570
-  Coulomb (electron-electron) energy:                              17.4833033218
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033321    0.261064   -0.122877
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.084987    0.668170   -0.313749
-     1       1          gth_ppl      0.016153   -0.127321    0.059638
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.015795    0.124613   -0.058312
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181015    1.410611   -0.663707
-     1       1         rho_elec      0.300181   -2.346218    1.105665
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.001216   -0.009081    0.006658
-
-     2       2          overlap     -0.043627   -0.211457   -0.093317
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.125194   -0.559438   -0.273634
-     2       2          gth_ppl      0.022655    0.105003    0.049048
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.023196   -0.104132   -0.050622
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.015096   -0.059985   -0.032378
-     2       2         rho_elec      0.186076    0.840057    0.405602
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.001619    0.010048    0.004699
-
-     3       2          overlap      0.076947   -0.049607    0.216194
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.210180   -0.108733    0.587383
-     3       2          gth_ppl     -0.038808    0.022318   -0.108686
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.038992   -0.020480    0.108934
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.024285   -0.008467    0.065617
-     3       2         rho_elec     -0.314332    0.167706   -0.878947
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.002735    0.002738   -0.009505
-
-  Sum of total                       0.000099    0.003704    0.001852
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164119921466465
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00161871    -0.01004772    -0.00469907
-      3      2      H           0.00273531    -0.00273812     0.00950473
- SUM OF ATOMIC FORCES           0.00111660    -0.01278584     0.00480566     0.01370470
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016511       -0.0000016511
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018598
-  Total charge density g-space grids:          -0.0000018598
-
-
-  Core Hamiltonian energy:                                         13.2247496041
-  Hartree energy:                                                  17.6540509402
-  Exchange-correlation energy:                                     -4.1955687658
-  Coulomb (electron-electron) energy:                              17.9094340381
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8655E+00          0.1817E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.25607537       -17.1496587234 -1.71E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015969       -0.0000015969
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018056
-  Total charge density g-space grids:          -0.0000018056
-
-
-  Core Hamiltonian energy:                                         12.2447991630
-  Hartree energy:                                                  18.0234009555
-  Exchange-correlation energy:                                     -4.1242625988
-  Coulomb (electron-electron) energy:                              17.5188116136
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8058E+00          0.1536E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.14812337       -17.6889529824 -5.39E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016636       -0.0000016636
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018723
-  Total charge density g-space grids:          -0.0000018723
-
-
-  Core Hamiltonian energy:                                         12.9617042269
-  Hartree energy:                                                  17.9780326978
-  Exchange-correlation energy:                                     -4.1282203236
-  Coulomb (electron-electron) energy:                              17.5548567452
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8714E+00          0.1558E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.04632243       -17.0213739009  6.68E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016635       -0.0000016635
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018722
-  Total charge density g-space grids:          -0.0000018722
-
-
-  Core Hamiltonian energy:                                         12.8096685995
-  Hartree energy:                                                  17.9797836951
-  Exchange-correlation energy:                                     -4.1270192799
-  Coulomb (electron-electron) energy:                              17.5462257845
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1573E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00488297       -17.1704574872 -1.49E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016637       -0.0000016637
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018725
-  Total charge density g-space grids:          -0.0000018725
-
-
-  Core Hamiltonian energy:                                         12.8230351877
-  Hartree energy:                                                  17.9777182551
-  Exchange-correlation energy:                                     -4.1269034969
-  Coulomb (electron-electron) energy:                              17.5447121052
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00098556       -17.1590405561  1.14E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016640       -0.0000016640
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018727
-  Total charge density g-space grids:          -0.0000018727
-
-
-  Core Hamiltonian energy:                                         12.8199035999
-  Hartree energy:                                                  17.9767462865
-  Exchange-correlation energy:                                     -4.1267437553
-  Coulomb (electron-electron) energy:                              17.5429882561
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00037165       -17.1629843709 -3.94E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8188849706
-  Hartree energy:                                                  17.9764564695
-  Exchange-correlation energy:                                     -4.1266614039
-  Coulomb (electron-electron) energy:                              17.5419183217
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00012790       -17.1642104659 -1.23E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8187795124
-  Hartree energy:                                                  17.9763640348
-  Exchange-correlation energy:                                     -4.1266146313
-  Coulomb (electron-electron) energy:                              17.5412550897
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00008048       -17.1643615861 -1.51E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8187824063
-  Hartree energy:                                                  17.9763425220
-  Exchange-correlation energy:                                     -4.1265997132
-  Coulomb (electron-electron) energy:                              17.5410021449
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00002814       -17.1643652869 -3.70E-06
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8187952874
-  Hartree energy:                                                  17.9763364565
-  Exchange-correlation energy:                                     -4.1265928459
-  Coulomb (electron-electron) energy:                              17.5408804021
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00001260       -17.1643516040  1.37E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8188046058
-  Hartree energy:                                                  17.9763291309
-  Exchange-correlation energy:                                     -4.1265899293
-  Coulomb (electron-electron) energy:                              17.5408191216
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00000609       -17.1643466946  4.91E-06
-
-  *** SCF run converged in    11 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-  Overlap energy of the core charge distribution:               0.00000004390668
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81880460581668
-  Hartree energy:                                              17.97632913086663
-  Exchange-correlation energy:                                 -4.12658992930718
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54081912159187
-
-  Total energy:                                               -17.16434669463202
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626629                 -0.626629
-       2     H        2          0.686624                  0.313376
-       3     H        2          0.686747                  0.313253
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67133199864909
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477241                 -0.477241
-       2     H        2          0.761549                  0.238451
-       3     H        2          0.761211                  0.238789
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700490
-     2  H     0.350332
-     3  H     0.350157
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24708695 Y=    1.94515559 Z=   -0.92513771     Total=      2.16807795
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90525676      -0.46830662      -0.32292168      -0.24918172
- Fermi Energy [eV] :   -6.780579
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997913       -0.0000002087
-  Total charge density on r-space grids:       -0.0000018728
-  Total charge density g-space grids:          -0.0000018728
-
-
-  Core Hamiltonian energy:                                         12.8188026498
-  Hartree energy:                                                  17.9763316195
-  Exchange-correlation energy:                                     -4.1265880000
-  Coulomb (electron-electron) energy:                              17.5407892688
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033906    0.266705   -0.125472
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087283    0.688109   -0.323250
-     1       1          gth_ppl      0.016798   -0.132640    0.062204
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016535    0.130613   -0.061213
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181152    1.418198   -0.666673
-     1       1         rho_elec      0.301983   -2.370785    1.116361
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000094    0.000201    0.001956
-
-     2       2          overlap     -0.044313   -0.215518   -0.094807
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.128135   -0.574608   -0.280163
-     2       2          gth_ppl      0.023479    0.109131    0.050854
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024241   -0.108958   -0.052951
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.017473   -0.071530   -0.037699
-     2       2         rho_elec      0.190471    0.862829    0.415335
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000213    0.001346    0.000569
-
-     3       2          overlap      0.078219   -0.051187    0.220279
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.215419   -0.113501    0.603413
-     3       2          gth_ppl     -0.040277    0.023509   -0.113057
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040776   -0.021655    0.114164
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028842   -0.010533    0.078140
-     3       2         rho_elec     -0.322150    0.174897   -0.902881
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000829    0.001529    0.000058
-
-  Sum of total                       0.000521    0.003076    0.002583
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164344232801540
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00021320    -0.00134573    -0.00056922
-      3      2      H          -0.00082866    -0.00152930    -0.00005781
- SUM OF ATOMIC FORCES          -0.00061546    -0.00287503    -0.00062704     0.00300629
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016607       -0.0000016607
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018649
-  Total charge density g-space grids:          -0.0000018649
-
-
-  Core Hamiltonian energy:                                         12.8043964789
-  Hartree energy:                                                  17.9889676045
-  Exchange-correlation energy:                                     -4.1247880423
-  Coulomb (electron-electron) energy:                              17.5320474997
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8563E+00          0.1574E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01620034       -17.1643144601 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016654       -0.0000016654
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018695
-  Total charge density g-space grids:          -0.0000018695
-
-
-  Core Hamiltonian energy:                                         12.8454325864
-  Hartree energy:                                                  17.9728430751
-  Exchange-correlation energy:                                     -4.1275715591
-  Coulomb (electron-electron) energy:                              17.5471886033
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8604E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00671754       -17.1421863988  2.21E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016644       -0.0000016644
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018686
-  Total charge density g-space grids:          -0.0000018686
-
-
-  Core Hamiltonian energy:                                         12.8136224469
-  Hartree energy:                                                  17.9753579309
-  Exchange-correlation energy:                                     -4.1270206452
-  Coulomb (electron-electron) energy:                              17.5434364264
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8574E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00153561       -17.1709307686 -2.87E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8206665843
-  Hartree energy:                                                  17.9752236490
-  Exchange-correlation energy:                                     -4.1270372268
-  Coulomb (electron-electron) energy:                              17.5435570074
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00006308       -17.1640374947  6.89E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8204315208
-  Hartree energy:                                                  17.9752114632
-  Exchange-correlation energy:                                     -4.1270362440
-  Coulomb (electron-electron) energy:                              17.5435513114
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001385       -17.1642837612 -2.46E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8204106072
-  Hartree energy:                                                  17.9751987194
-  Exchange-correlation energy:                                     -4.1270373184
-  Coulomb (electron-electron) energy:                              17.5435614561
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000890       -17.1643184929 -3.47E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-  Overlap energy of the core charge distribution:               0.00000004471872
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82041060723361
-  Hartree energy:                                              17.97519871941519
-  Exchange-correlation energy:                                 -4.12703731838547
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54356145613137
-
-  Total energy:                                               -17.16431849293279
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626593                 -0.626593
-       2     H        2          0.686643                  0.313357
-       3     H        2          0.686764                  0.313236
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67329065708453
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476947                 -0.476947
-       2     H        2          0.761691                  0.238309
-       3     H        2          0.761362                  0.238638
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700703
-     2  H     0.350436
-     3  H     0.350265
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24699043 Y=    1.94492898 Z=   -0.92493531     Total=      2.16777728
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90547124      -0.46847085      -0.32296308      -0.24923106
- Fermi Energy [eV] :   -6.781922
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203928921
-  Hartree energy:                                                  17.9751918872
-  Exchange-correlation energy:                                     -4.1270390289
-  Coulomb (electron-electron) energy:                              17.5435822988
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033934    0.266981   -0.125599
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087395    0.689086   -0.323713
-     1       1          gth_ppl      0.016830   -0.132901    0.062329
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016570    0.130905   -0.061354
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181160    1.418563   -0.666819
-     1       1         rho_elec      0.302070   -2.371965    1.116876
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000160    0.000669    0.001720
-
-     2       2          overlap     -0.044347   -0.215716   -0.094880
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.128278   -0.575349   -0.280480
-     2       2          gth_ppl      0.023519    0.109334    0.050942
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024292   -0.109193   -0.053064
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.017590   -0.072109   -0.037963
-     2       2         rho_elec      0.190683    0.863938    0.415807
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000305    0.000904    0.000362
-
-     3       2          overlap      0.078281   -0.051265    0.220479
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.215673   -0.113736    0.604194
-     3       2          gth_ppl     -0.040349    0.023567   -0.113272
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040862   -0.021712    0.114418
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029066   -0.010638    0.078751
-     3       2         rho_elec     -0.322529    0.175251   -0.904045
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.001005    0.001467    0.000525
-
-  Sum of total                       0.000540    0.003040    0.002607
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164344750827542
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00030512    -0.00090386    -0.00036188
-      3      2      H          -0.00100474    -0.00146735    -0.00052510
- SUM OF ATOMIC FORCES          -0.00069961    -0.00237121    -0.00088698     0.00262656
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016683       -0.0000016683
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018705
-  Total charge density g-space grids:          -0.0000018705
-
-
-  Core Hamiltonian energy:                                         12.7764632227
-  Hartree energy:                                                  18.0113552710
-  Exchange-correlation energy:                                     -4.1190279898
-  Coulomb (electron-electron) energy:                              17.5001805447
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1540E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.03406702       -17.1640999970 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016730       -0.0000016730
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018752
-  Total charge density g-space grids:          -0.0000018752
-
-
-  Core Hamiltonian energy:                                         12.8864308285
-  Hartree energy:                                                  17.9693512912
-  Exchange-correlation energy:                                     -4.1271405359
-  Coulomb (electron-electron) energy:                              17.5447333756
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8641E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.01669989       -17.1042489171  5.99E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018663
-  Total charge density g-space grids:          -0.0000018663
-
-
-  Core Hamiltonian energy:                                         12.8060631790
-  Hartree energy:                                                  17.9747448888
-  Exchange-correlation energy:                                     -4.1268999414
-  Coulomb (electron-electron) energy:                              17.5420802280
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8565E+00          0.1573E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00562704       -17.1789823745 -7.47E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018666
-  Total charge density g-space grids:          -0.0000018666
-
-
-  Core Hamiltonian energy:                                         12.8229978381
-  Hartree energy:                                                  17.9742245717
-  Exchange-correlation energy:                                     -4.1271614989
-  Coulomb (electron-electron) energy:                              17.5438223432
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00080420       -17.1628295901  1.62E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018666
-  Total charge density g-space grids:          -0.0000018666
-
-
-  Core Hamiltonian energy:                                         12.8203444753
-  Hartree energy:                                                  17.9745520967
-  Exchange-correlation energy:                                     -4.1271769362
-  Coulomb (electron-electron) energy:                              17.5440603766
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00014566       -17.1651708651 -2.34E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-
-  Core Hamiltonian energy:                                         12.8208011339
-  Hartree energy:                                                  17.9747145974
-  Exchange-correlation energy:                                     -4.1271948626
-  Coulomb (electron-electron) energy:                              17.5443138364
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00005877       -17.1645696322  6.01E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-
-  Core Hamiltonian energy:                                         12.8209680350
-  Hartree energy:                                                  17.9747479873
-  Exchange-correlation energy:                                     -4.1272012806
-  Coulomb (electron-electron) energy:                              17.5444505218
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001630       -17.1643757592  1.94E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-
-  Core Hamiltonian energy:                                         12.8209720801
-  Hartree energy:                                                  17.9747692094
-  Exchange-correlation energy:                                     -4.1272045350
-  Coulomb (electron-electron) energy:                              17.5445483336
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00001289       -17.1643537465  2.20E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-
-  Core Hamiltonian energy:                                         12.8209805019
-  Hartree energy:                                                  17.9747718403
-  Exchange-correlation energy:                                     -4.1272051340
-  Coulomb (electron-electron) energy:                              17.5445836852
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00000429       -17.1643432927  1.05E-05
-
-  *** SCF run converged in     9 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-  Overlap energy of the core charge distribution:               0.00000004502459
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82098050186067
-  Hartree energy:                                              17.97477184026136
-  Exchange-correlation energy:                                 -4.12720513395544
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54458368515673
-
-  Total energy:                                               -17.16434329272365
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626581                 -0.626581
-       2     H        2          0.686649                  0.313351
-       3     H        2          0.686770                  0.313230
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67401209986978
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476840                 -0.476840
-       2     H        2          0.761743                  0.238257
-       3     H        2          0.761417                  0.238583
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700792
-     2  H     0.350480
-     3  H     0.350311
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24696021 Y=    1.94487302 Z=   -0.92487451     Total=      2.16769769
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90555041      -0.46853143      -0.32297912      -0.24924953
- Fermi Energy [eV] :   -6.782425
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997977       -0.0000002023
-  Total charge density on r-space grids:       -0.0000018665
-  Total charge density g-space grids:          -0.0000018665
-
-
-  Core Hamiltonian energy:                                         12.8209776808
-  Hartree energy:                                                  17.9747739739
-  Exchange-correlation energy:                                     -4.1272058408
-  Coulomb (electron-electron) energy:                              17.5446177674
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033944    0.267083   -0.125645
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087436    0.689446   -0.323885
-     1       1          gth_ppl      0.016842   -0.132998    0.062376
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016584    0.131014   -0.061407
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181162    1.418703   -0.666874
-     1       1         rho_elec      0.302101   -2.372405    1.117067
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000184    0.000843    0.001633
-
-     2       2          overlap     -0.044359   -0.215789   -0.094907
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.128331   -0.575623   -0.280599
-     2       2          gth_ppl      0.023534    0.109409    0.050975
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024311   -0.109280   -0.053106
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.017635   -0.072324   -0.038062
-     2       2         rho_elec      0.190763    0.864348    0.415983
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000339    0.000740    0.000285
-
-     3       2          overlap      0.078304   -0.051293    0.220552
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.215768   -0.113823    0.604483
-     3       2          gth_ppl     -0.040376    0.023589   -0.113352
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040895   -0.021734    0.114513
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029150   -0.010675    0.078978
-     3       2         rho_elec     -0.322670    0.175380   -0.904477
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.001070    0.001444    0.000698
-
-  Sum of total                       0.000547    0.003027    0.002616
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164344686958586
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00033930    -0.00073956    -0.00028472
-      3      2      H          -0.00107006    -0.00144443    -0.00069835
- SUM OF ATOMIC FORCES          -0.00073077    -0.00218400    -0.00098307     0.00250405
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- --------  Informations at step =     1 ------------
-  Optimization Method        =                   SD
-  Total Energy               =       -17.1643447508
-  Real energy change         =        -0.0006776683
-  Decrease in energy         =                  YES
-  Used time                  =               56.103
-
-  Convergence check :
-  Max. step size             =         0.0336570168
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0168136889
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0182785685
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0091312361
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. for gradients        =                   NO
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016630       -0.0000016630
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018672
-  Total charge density g-space grids:          -0.0000018672
-
-
-  Core Hamiltonian energy:                                         12.8357761450
-  Hartree energy:                                                  17.9626168621
-  Exchange-correlation energy:                                     -4.1298201282
-  Coulomb (electron-electron) energy:                              17.5586449623
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1582E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01125367       -17.1643176223 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016613       -0.0000016613
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018655
-  Total charge density g-space grids:          -0.0000018655
-
-
-  Core Hamiltonian energy:                                         12.7978871770
-  Hartree energy:                                                  17.9770617833
-  Exchange-correlation energy:                                     -4.1270383537
-  Coulomb (electron-electron) energy:                              17.5433618089
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8559E+00          0.1570E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00576001       -17.1849798946 -2.07E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8256131272
-  Hartree energy:                                                  17.9752254108
-  Exchange-correlation energy:                                     -4.1271376343
-  Coulomb (electron-electron) energy:                              17.5443801924
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00190123       -17.1591895975  2.58E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8197803627
-  Hartree energy:                                                  17.9753718462
-  Exchange-correlation energy:                                     -4.1270575552
-  Coulomb (electron-electron) energy:                              17.5438423882
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00025408       -17.1647958475 -5.61E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8205913836
-  Hartree energy:                                                  17.9752671721
-  Exchange-correlation energy:                                     -4.1270513407
-  Coulomb (electron-electron) energy:                              17.5437630634
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00004687       -17.1640832862  7.13E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8204436429
-  Hartree energy:                                                  17.9752155458
-  Exchange-correlation energy:                                     -4.1270439653
-  Coulomb (electron-electron) energy:                              17.5436780756
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001866       -17.1642752777 -1.92E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203905455
-  Hartree energy:                                                  17.9752043310
-  Exchange-correlation energy:                                     -4.1270408359
-  Coulomb (electron-electron) energy:                              17.5436317706
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000508       -17.1643364606 -6.12E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-  Overlap energy of the core charge distribution:               0.00000004471872
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82039054547127
-  Hartree energy:                                              17.97520433100706
-  Exchange-correlation energy:                                 -4.12704083590043
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54363177063033
-
-  Total energy:                                               -17.16433646061822
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_1.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626585                 -0.626585
-       2     H        2          0.686647                  0.313353
-       3     H        2          0.686768                  0.313232
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67328518792743
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476945                 -0.476945
-       2     H        2          0.761692                  0.238308
-       3     H        2          0.761363                  0.238637
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700699
-     2  H     0.350434
-     3  H     0.350263
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24698960 Y=    1.94491944 Z=   -0.92492914     Total=      2.16776600
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90546251      -0.46846212      -0.32295449      -0.24922246
- Fermi Energy [eV] :   -6.781688
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203886971
-  Hartree energy:                                                  17.9751949768
-  Exchange-correlation energy:                                     -4.1270379236
-  Coulomb (electron-electron) energy:                              17.5435761846
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033933    0.266977   -0.125597
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087395    0.689082   -0.323712
-     1       1          gth_ppl      0.016830   -0.132901    0.062329
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016570    0.130904   -0.061354
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181159    1.418565   -0.666817
-     1       1         rho_elec      0.302068   -2.371962    1.116871
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000159    0.000667    0.001721
-
-     2       2          overlap     -0.044346   -0.215713   -0.094878
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.128278   -0.575347   -0.280480
-     2       2          gth_ppl      0.023519    0.109333    0.050942
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024292   -0.109192   -0.053064
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.017590   -0.072110   -0.037963
-     2       2         rho_elec      0.190683    0.863935    0.415806
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000305    0.000906    0.000363
-
-     3       2          overlap      0.078280   -0.051264    0.220475
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.215673   -0.113735    0.604192
-     3       2          gth_ppl     -0.040349    0.023567   -0.113271
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040862   -0.021712    0.114418
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029066   -0.010638    0.078752
-     3       2         rho_elec     -0.322528    0.175250   -0.904042
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.001004    0.001468    0.000523
-
-  Sum of total                       0.000540    0.003040    0.002607
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164344750825506
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00030461    -0.00090592    -0.00036303
-      3      2      H          -0.00100398    -0.00146756    -0.00052300
- SUM OF ATOMIC FORCES          -0.00069938    -0.00237348    -0.00088603     0.00262823
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      2
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016644       -0.0000016644
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018686
-  Total charge density g-space grids:          -0.0000018686
-
-
-  Core Hamiltonian energy:                                         12.8179681159
-  Hartree energy:                                                  17.9771762147
-  Exchange-correlation energy:                                     -4.1265978966
-  Coulomb (electron-electron) energy:                              17.5411863614
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00178634       -17.1643440672 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016647       -0.0000016647
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018689
-  Total charge density g-space grids:          -0.0000018689
-
-
-  Core Hamiltonian energy:                                         12.8239644909
-  Hartree energy:                                                  17.9748889049
-  Exchange-correlation energy:                                     -4.1270390863
-  Coulomb (electron-electron) energy:                              17.5436128910
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00091688       -17.1610761917  3.27E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8195567944
-  Hartree energy:                                                  17.9751889631
-  Exchange-correlation energy:                                     -4.1270228832
-  Coulomb (electron-electron) energy:                              17.5434523533
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00029574       -17.1651676270 -4.09E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8204783972
-  Hartree energy:                                                  17.9751678881
-  Exchange-correlation energy:                                     -4.1270354519
-  Coulomb (electron-electron) energy:                              17.5435366630
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00003862       -17.1642796677  8.88E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203547938
-  Hartree energy:                                                  17.9751846071
-  Exchange-correlation energy:                                     -4.1270363692
-  Coulomb (electron-electron) energy:                              17.5435491612
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000742       -17.1643874695 -1.08E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-  Overlap energy of the core charge distribution:               0.00000004471872
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82035479376644
-  Hartree energy:                                              17.97518460709972
-  Exchange-correlation energy:                                 -4.12703636918318
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54354916119613
-
-  Total energy:                                               -17.16438746951314
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626592                 -0.626592
-       2     H        2          0.686643                  0.313357
-       3     H        2          0.686764                  0.313236
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67327418742399
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476948                 -0.476948
-       2     H        2          0.761691                  0.238309
-       3     H        2          0.761362                  0.238638
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700711
-     2  H     0.350440
-     3  H     0.350269
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24699434 Y=    1.94495034 Z=   -0.92494542     Total=      2.16780121
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90547228      -0.46847209      -0.32296524      -0.24923268
- Fermi Energy [eV] :   -6.781966
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164387469513144
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016511       -0.0000016511
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020182
-  Total charge density g-space grids:          -0.0000020182
-
-
-  Core Hamiltonian energy:                                         12.8228360629
-  Hartree energy:                                                  17.9733459312
-  Exchange-correlation energy:                                     -4.1275205724
-  Coulomb (electron-electron) energy:                              17.5460778732
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1567E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01883382       -17.1642290770 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016450       -0.0000016450
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020120
-  Total charge density g-space grids:          -0.0000020120
-
-
-  Core Hamiltonian energy:                                         12.8242429593
-  Hartree energy:                                                  17.9727969469
-  Exchange-correlation energy:                                     -4.1276379492
-  Coulomb (electron-electron) energy:                              17.5470379988
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1577E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00144760       -17.1634885418  7.41E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016376       -0.0000016376
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020047
-  Total charge density g-space grids:          -0.0000020047
-
-
-  Core Hamiltonian energy:                                         12.8220282872
-  Hartree energy:                                                  17.9748134872
-  Exchange-correlation energy:                                     -4.1273065131
-  Coulomb (electron-electron) energy:                              17.5454110773
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1577E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00076880       -17.1633552375  1.33E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016382       -0.0000016382
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020053
-  Total charge density g-space grids:          -0.0000020053
-
-
-  Core Hamiltonian energy:                                         12.8253173909
-  Hartree energy:                                                  17.9733021928
-  Exchange-correlation energy:                                     -4.1275800705
-  Coulomb (electron-electron) energy:                              17.5469611616
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1577E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00065799       -17.1618509856  1.50E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016383       -0.0000016383
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020054
-  Total charge density g-space grids:          -0.0000020054
-
-
-  Core Hamiltonian energy:                                         12.8221835042
-  Hartree energy:                                                  17.9735126693
-  Exchange-correlation energy:                                     -4.1275449385
-  Coulomb (electron-electron) energy:                              17.5467670142
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1577E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00010833       -17.1647392637 -2.89E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016383       -0.0000016383
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020054
-  Total charge density g-space grids:          -0.0000020054
-
-
-  Core Hamiltonian energy:                                         12.8226080779
-  Hartree energy:                                                  17.9735233853
-  Exchange-correlation energy:                                     -4.1275450075
-  Coulomb (electron-electron) energy:                              17.5467760952
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1577E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001867       -17.1643040430  4.35E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016383       -0.0000016383
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020054
-  Total charge density g-space grids:          -0.0000020054
-
-
-  Core Hamiltonian energy:                                         12.8226155655
-  Hartree energy:                                                  17.9735273035
-  Exchange-correlation energy:                                     -4.1275448171
-  Coulomb (electron-electron) energy:                              17.5467808857
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1577E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000510       -17.1642924469  1.16E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016383       -0.0000016383
-  Core density on regular grids:                7.9999996330       -0.0000003670
-  Total charge density on r-space grids:       -0.0000020054
-  Total charge density g-space grids:          -0.0000020054
-
-  Overlap energy of the core charge distribution:               0.00000004717883
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82261556545927
-  Hartree energy:                                              17.97352730351607
-  Exchange-correlation energy:                                 -4.12754481712458
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54678088572837
-
-  Total energy:                                               -17.16429244688525
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628839                 -0.628839
-       2     H        2          0.685081                  0.314919
-       3     H        2          0.686079                  0.313921
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.724                          0.276
-      3       H      2       1.000          0.721                          0.279
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67743427910201
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476238                 -0.476238
-       2     H        2          0.765245                  0.234755
-       3     H        2          0.758516                  0.241484
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.705136
-     2  H     0.353960
-     3  H     0.351174
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25831909 Y=    1.91752084 Z=   -0.93927913     Total=      2.15078130
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90479577      -0.47039022      -0.32094038      -0.24898396
- Fermi Energy [eV] :   -6.775198
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164292446885248
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016480       -0.0000016480
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015177
-  Total charge density g-space grids:          -0.0000015177
-
-
-  Core Hamiltonian energy:                                         12.8221632572
-  Hartree energy:                                                  17.9749947511
-  Exchange-correlation energy:                                     -4.1269350445
-  Coulomb (electron-electron) energy:                              17.5444694262
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1622E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.08748390       -17.1626675359 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016763       -0.0000016763
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015460
-  Total charge density g-space grids:          -0.0000015460
-
-
-  Core Hamiltonian energy:                                         12.8015340446
-  Hartree energy:                                                  17.9824483359
-  Exchange-correlation energy:                                     -4.1255126460
-  Coulomb (electron-electron) energy:                              17.5352376490
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1567E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00869882       -17.1744207651 -1.18E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017119       -0.0000017119
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015816
-  Total charge density g-space grids:          -0.0000015816
-
-
-  Core Hamiltonian energy:                                         12.8214126972
-  Hartree energy:                                                  17.9702594462
-  Exchange-correlation energy:                                     -4.1275928453
-  Coulomb (electron-electron) energy:                              17.5459017776
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8590E+00          0.1566E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00492822       -17.1688112015  5.61E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017090       -0.0000017090
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015787
-  Total charge density g-space grids:          -0.0000015787
-
-
-  Core Hamiltonian energy:                                         12.7994917886
-  Hartree energy:                                                  17.9791782375
-  Exchange-correlation energy:                                     -4.1259680846
-  Coulomb (electron-electron) energy:                              17.5367184370
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8568E+00          0.1564E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00406450       -17.1801885582 -1.14E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017084       -0.0000017084
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015781
-  Total charge density g-space grids:          -0.0000015781
-
-
-  Core Hamiltonian energy:                                         12.8179765005
-  Hartree energy:                                                  17.9785468954
-  Exchange-correlation energy:                                     -4.1260614593
-  Coulomb (electron-electron) energy:                              17.5372448196
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8586E+00          0.1564E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00040090       -17.1624285631  1.78E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017084       -0.0000017084
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015781
-  Total charge density g-space grids:          -0.0000015781
-
-
-  Core Hamiltonian energy:                                         12.8167032201
-  Hartree energy:                                                  17.9784721957
-  Exchange-correlation energy:                                     -4.1260558743
-  Coulomb (electron-electron) energy:                              17.5371939957
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1564E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00009738       -17.1637709580 -1.34E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017083       -0.0000017083
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015781
-  Total charge density g-space grids:          -0.0000015781
-
-
-  Core Hamiltonian energy:                                         12.8166282169
-  Hartree energy:                                                  17.9784510497
-  Exchange-correlation energy:                                     -4.1260507885
-  Coulomb (electron-electron) energy:                              17.5371578041
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1564E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00002626       -17.1638620215 -9.11E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017083       -0.0000017083
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015780
-  Total charge density g-space grids:          -0.0000015780
-
-
-  Core Hamiltonian energy:                                         12.8166058949
-  Hartree energy:                                                  17.9784446028
-  Exchange-correlation energy:                                     -4.1260486636
-  Coulomb (electron-electron) energy:                              17.5371426000
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1564E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00001440       -17.1638886655 -2.66E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017083       -0.0000017083
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015780
-  Total charge density g-space grids:          -0.0000015780
-
-
-  Core Hamiltonian energy:                                         12.8166049387
-  Hartree energy:                                                  17.9784403343
-  Exchange-correlation energy:                                     -4.1260475345
-  Coulomb (electron-electron) energy:                              17.5371336651
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1564E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00000574       -17.1638927611 -4.10E-06
-
-  *** SCF run converged in     9 steps ***
-
-
-  Electronic density on regular grids:         -8.0000017083       -0.0000017083
-  Core density on regular grids:                8.0000001303        0.0000001303
-  Total charge density on r-space grids:       -0.0000015780
-  Total charge density g-space grids:          -0.0000015780
-
-  Overlap energy of the core charge distribution:               0.00000004628670
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81660493871777
-  Hartree energy:                                              17.97844033432640
-  Exchange-correlation energy:                                 -4.12604753449999
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53713366511348
-
-  Total energy:                                               -17.16389276108396
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.622833                 -0.622833
-       2     H        2          0.689346                  0.310654
-       3     H        2          0.687821                  0.312179
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.553                         -0.553
-      2       H      2       1.000          0.721                          0.279
-      3       H      2       1.000          0.726                          0.274
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66631411130089
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477952                 -0.477952
-       2     H        2          0.756194                  0.243806
-       3     H        2          0.765854                  0.234146
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.693682
-     2  H     0.344765
-     3  H     0.348916
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.22870809 Y=    1.98828356 Z=   -0.90233123     Total=      2.19539987
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90659545      -0.46512878      -0.32626329      -0.24960475
- Fermi Energy [eV] :   -6.792091
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.163892761083957
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017673       -0.0000017673
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-
-  Core Hamiltonian energy:                                         12.8162449615
-  Hartree energy:                                                  17.9812576932
-  Exchange-correlation energy:                                     -4.1250216771
-  Coulomb (electron-electron) energy:                              17.5267741449
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1607E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.15723552       -17.1604095236 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017196       -0.0000017196
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000019238
-  Total charge density g-space grids:          -0.0000019238
-
-
-  Core Hamiltonian energy:                                         12.8510170844
-  Hartree energy:                                                  17.9665785317
-  Exchange-correlation energy:                                     -4.1279388321
-  Coulomb (electron-electron) energy:                              17.5460054814
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8603E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.01562662       -17.1432337173  1.72E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016578       -0.0000016578
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018620
-  Total charge density g-space grids:          -0.0000018620
-
-
-  Core Hamiltonian energy:                                         12.8113577492
-  Hartree energy:                                                  17.9898085851
-  Exchange-correlation energy:                                     -4.1243086837
-  Coulomb (electron-electron) energy:                              17.5276047629
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00898724       -17.1560328507 -1.28E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016629       -0.0000016629
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018671
-  Total charge density g-space grids:          -0.0000018671
-
-
-  Core Hamiltonian energy:                                         12.8511265429
-  Hartree energy:                                                  17.9739107043
-  Exchange-correlation energy:                                     -4.1272141180
-  Coulomb (electron-electron) energy:                              17.5440749879
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8609E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00721788       -17.1350673719  2.10E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018683
-  Total charge density g-space grids:          -0.0000018683
-
-
-  Core Hamiltonian energy:                                         12.8181929012
-  Hartree energy:                                                  17.9749536169
-  Exchange-correlation energy:                                     -4.1270606596
-  Coulomb (electron-electron) energy:                              17.5433155691
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00066790       -17.1668046428 -3.17E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018683
-  Total charge density g-space grids:          -0.0000018683
-
-
-  Core Hamiltonian energy:                                         12.8201744830
-  Hartree energy:                                                  17.9751283833
-  Exchange-correlation energy:                                     -4.1270525610
-  Coulomb (electron-electron) energy:                              17.5434231878
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00011713       -17.1646401959  2.16E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018683
-  Total charge density g-space grids:          -0.0000018683
-
-
-  Core Hamiltonian energy:                                         12.8203467899
-  Hartree energy:                                                  17.9751753522
-  Exchange-correlation energy:                                     -4.1270475996
-  Coulomb (electron-electron) energy:                              17.5434996742
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00003686       -17.1644159587  2.24E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203881171
-  Hartree energy:                                                  17.9751868749
-  Exchange-correlation energy:                                     -4.1270428330
-  Coulomb (electron-electron) energy:                              17.5435400175
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00002621       -17.1643583423  5.76E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203852916
-  Hartree energy:                                                  17.9751957117
-  Exchange-correlation energy:                                     -4.1270399336
-  Coulomb (electron-electron) energy:                              17.5435595256
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00000848       -17.1643494315  8.91E-06
-
-  *** SCF run converged in     9 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-  Overlap energy of the core charge distribution:               0.00000004471872
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82038529157470
-  Hartree energy:                                              17.97519571173886
-  Exchange-correlation energy:                                 -4.12703993359808
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54355952564764
-
-  Total energy:                                               -17.16434943148064
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626600                 -0.626600
-       2     H        2          0.686635                  0.313365
-       3     H        2          0.686765                  0.313235
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67329340123295
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476951                 -0.476951
-       2     H        2          0.761686                  0.238314
-       3     H        2          0.761363                  0.238637
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700720
-     2  H     0.350451
-     3  H     0.350267
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24698205 Y=    1.94499515 Z=   -0.92491635     Total=      2.16782761
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90547079      -0.46847056      -0.32296432      -0.24923162
- Fermi Energy [eV] :   -6.781937
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016642       -0.0000016642
-  Core density on regular grids:                7.9999997958       -0.0000002042
-  Total charge density on r-space grids:       -0.0000018684
-  Total charge density g-space grids:          -0.0000018684
-
-
-  Core Hamiltonian energy:                                         12.8203939420
-  Hartree energy:                                                  17.9751913226
-  Exchange-correlation energy:                                     -4.1270395142
-  Coulomb (electron-electron) energy:                              17.5435877313
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033934    0.266981   -0.125598
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087395    0.689083   -0.323713
-     1       1          gth_ppl      0.016830   -0.132901    0.062329
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016570    0.130907   -0.061353
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.181160    1.418570   -0.666818
-     1       1         rho_elec      0.302069   -2.371973    1.116872
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000160    0.000667    0.001719
-
-     2       2          overlap     -0.044347   -0.215716   -0.094880
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.128278   -0.575348   -0.280480
-     2       2          gth_ppl      0.023519    0.109334    0.050942
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024292   -0.109194   -0.053065
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.017590   -0.072106   -0.037962
-     2       2         rho_elec      0.190684    0.863938    0.415807
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000305    0.000906    0.000363
-
-     3       2          overlap      0.078281   -0.051264    0.220478
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.215673   -0.113734    0.604193
-     3       2          gth_ppl     -0.040349    0.023567   -0.113272
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040862   -0.021712    0.114418
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029067   -0.010635    0.078751
-     3       2         rho_elec     -0.322529    0.175246   -0.904043
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.001005    0.001467    0.000525
-
-  Sum of total                       0.000540    0.003040    0.002607
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164344750795276
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00030470    -0.00090610    -0.00036268
-      3      2      H          -0.00100482    -0.00146742    -0.00052524
- SUM OF ATOMIC FORCES          -0.00070012    -0.00237352    -0.00088792     0.00262910
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015617       -0.0000015617
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000018540
-  Total charge density g-space grids:          -0.0000018540
-
-
-  Core Hamiltonian energy:                                         12.8271526108
-  Hartree energy:                                                  17.9723381041
-  Exchange-correlation energy:                                     -4.1281672658
-  Coulomb (electron-electron) energy:                              17.5531382212
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8553E+00          0.1686E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.13386955       -17.1615670512 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016043       -0.0000016043
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000018965
-  Total charge density g-space grids:          -0.0000018965
-
-
-  Core Hamiltonian energy:                                         12.8070853104
-  Hartree energy:                                                  17.9788330192
-  Exchange-correlation energy:                                     -4.1268027203
-  Coulomb (electron-electron) energy:                              17.5439238074
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00966117       -17.1737748910 -1.22E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019478
-  Total charge density g-space grids:          -0.0000019478
-
-
-  Core Hamiltonian energy:                                         12.8261973388
-  Hartree energy:                                                  17.9642965030
-  Exchange-correlation energy:                                     -4.1292153080
-  Coulomb (electron-electron) energy:                              17.5561001565
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1575E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00594804       -17.1716119666  2.16E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016512       -0.0000016512
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019435
-  Total charge density g-space grids:          -0.0000019435
-
-
-  Core Hamiltonian energy:                                         12.8004556057
-  Hartree energy:                                                  17.9756479660
-  Exchange-correlation energy:                                     -4.1271480839
-  Coulomb (electron-electron) energy:                              17.5444080589
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8559E+00          0.1574E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00501011       -17.1839350126 -1.23E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016505       -0.0000016505
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-
-  Core Hamiltonian energy:                                         12.8240169160
-  Hartree energy:                                                  17.9744525233
-  Exchange-correlation energy:                                     -4.1273313441
-  Coulomb (electron-electron) energy:                              17.5454460750
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1574E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00065728       -17.1617524052  2.22E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016505       -0.0000016505
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019428
-  Total charge density g-space grids:          -0.0000019428
-
-
-  Core Hamiltonian energy:                                         12.8216113588
-  Hartree energy:                                                  17.9743712257
-  Exchange-correlation energy:                                     -4.1273169245
-  Coulomb (electron-electron) energy:                              17.5453498430
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00015268       -17.1642248403 -2.47E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016505       -0.0000016505
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-
-  Core Hamiltonian energy:                                         12.8215420784
-  Hartree energy:                                                  17.9743420337
-  Exchange-correlation energy:                                     -4.1273084025
-  Coulomb (electron-electron) energy:                              17.5452980338
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00004198       -17.1643147907 -9.00E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016505       -0.0000016505
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-
-  Core Hamiltonian energy:                                         12.8215136137
-  Hartree energy:                                                  17.9743338409
-  Exchange-correlation energy:                                     -4.1273043369
-  Coulomb (electron-electron) energy:                              17.5452742509
-        Maximum deviation from MO S-orthonormality                    0.6809E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00002149       -17.1643473827 -3.26E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016504       -0.0000016504
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-
-  Core Hamiltonian energy:                                         12.8215117678
-  Hartree energy:                                                  17.9743302864
-  Exchange-correlation energy:                                     -4.1273021914
-  Coulomb (electron-electron) energy:                              17.5452610225
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00000818       -17.1643506375 -3.25E-06
-
-  *** SCF run converged in     9 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016504       -0.0000016504
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-  Overlap energy of the core charge distribution:               0.00000004558986
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82151176777914
-  Hartree energy:                                              17.97433028642682
-  Exchange-correlation energy:                                 -4.12730219139964
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54526102249978
-
-  Total energy:                                               -17.16435063751866
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627718                 -0.627718
-       2     H        2          0.685858                  0.314142
-       3     H        2          0.686423                  0.313577
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67536931326470
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476599                 -0.476599
-       2     H        2          0.763457                  0.236543
-       3     H        2          0.759944                  0.240056
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702903
-     2  H     0.352185
-     3  H     0.350716
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25266559 Y=    1.93124476 Z=   -0.93210574     Total=      2.15925157
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90512845      -0.46944211      -0.32194709      -0.24910631
- Fermi Energy [eV] :   -6.778527
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016504       -0.0000016504
-  Core density on regular grids:                7.9999997078       -0.0000002922
-  Total charge density on r-space grids:       -0.0000019427
-  Total charge density g-space grids:          -0.0000019427
-
-
-  Core Hamiltonian energy:                                         12.8215102155
-  Hartree energy:                                                  17.9743284451
-  Exchange-correlation energy:                                     -4.1273004600
-  Coulomb (electron-electron) energy:                              17.5452503544
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033815    0.265529   -0.124188
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.085521    0.686386   -0.315972
-     1       1          gth_ppl      0.016240   -0.132979    0.060295
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016033    0.131691   -0.059556
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.182520    1.415969   -0.665343
-     1       1         rho_elec      0.303195   -2.362388    1.110662
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.001546    0.004208    0.005898
-
-     2       2          overlap     -0.045231   -0.216702   -0.095562
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.131350   -0.579913   -0.283668
-     2       2          gth_ppl      0.024202    0.110779    0.051774
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025044   -0.111100   -0.054000
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018653   -0.076963   -0.039148
-     2       2         rho_elec      0.195179    0.870979    0.420313
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000897   -0.002920   -0.000291
-
-     3       2          overlap      0.079046   -0.048827    0.219751
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.216871   -0.106473    0.599640
-     3       2          gth_ppl     -0.040443    0.022201   -0.112069
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041077   -0.020591    0.113555
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.027527   -0.010048    0.074385
-     3       2         rho_elec     -0.324645    0.164837   -0.898182
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000567    0.001098   -0.002919
-
-  Sum of total                       0.000082    0.002386    0.002687
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164352299703616
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00089674     0.00291991     0.00029105
-      3      2      H           0.00056723    -0.00109789     0.00291944
- SUM OF ATOMIC FORCES           0.00146397     0.00182202     0.00321048     0.00397117
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016864       -0.0000016864
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019438
-  Total charge density g-space grids:          -0.0000019438
-
-
-  Core Hamiltonian energy:                                         12.8195131749
-  Hartree energy:                                                  17.9760476695
-  Exchange-correlation energy:                                     -4.1266701138
-  Coulomb (electron-electron) energy:                              17.5402312974
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1554E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.04824996       -17.1639997701 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016719       -0.0000016719
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019293
-  Total charge density g-space grids:          -0.0000019293
-
-
-  Core Hamiltonian energy:                                         12.8286287901
-  Hartree energy:                                                  17.9724861887
-  Exchange-correlation energy:                                     -4.1274070556
-  Coulomb (electron-electron) energy:                              17.5450848755
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00397166       -17.1591825776  4.82E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016537       -0.0000016537
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019111
-  Total charge density g-space grids:          -0.0000019111
-
-
-  Core Hamiltonian energy:                                         12.8188188822
-  Hartree energy:                                                  17.9788092545
-  Exchange-correlation energy:                                     -4.1264198265
-  Coulomb (electron-electron) energy:                              17.5400698218
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00250056       -17.1616821905 -2.50E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016553       -0.0000016553
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019126
-  Total charge density g-space grids:          -0.0000019126
-
-
-  Core Hamiltonian energy:                                         12.8297897991
-  Hartree energy:                                                  17.9742698115
-  Exchange-correlation energy:                                     -4.1272491891
-  Coulomb (electron-electron) energy:                              17.5447715723
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8587E+00          0.1573E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00204121       -17.1560800792  5.60E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-
-  Core Hamiltonian energy:                                         12.8203654685
-  Hartree energy:                                                  17.9746025130
-  Exchange-correlation energy:                                     -4.1272002332
-  Coulomb (electron-electron) energy:                              17.5445193338
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1573E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00020231       -17.1651227524 -9.04E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-
-  Core Hamiltonian energy:                                         12.8210062061
-  Hartree energy:                                                  17.9746487503
-  Exchange-correlation energy:                                     -4.1271999295
-  Coulomb (electron-electron) energy:                              17.5445540938
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00004162       -17.1644354739  6.87E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-
-  Core Hamiltonian energy:                                         12.8210503433
-  Hartree energy:                                                  17.9746623856
-  Exchange-correlation energy:                                     -4.1271994366
-  Coulomb (electron-electron) energy:                              17.5445763558
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001091       -17.1643772083  5.83E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-
-  Core Hamiltonian energy:                                         12.8210622415
-  Hartree energy:                                                  17.9746656479
-  Exchange-correlation energy:                                     -4.1271986226
-  Coulomb (electron-electron) energy:                              17.5445880163
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000793       -17.1643612339  1.60E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-  Overlap energy of the core charge distribution:               0.00000004515717
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82106224146503
-  Hartree energy:                                              17.97466564791540
-  Exchange-correlation energy:                                 -4.12719862255560
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54458801634678
-
-  Total energy:                                               -17.16436123393284
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627275                 -0.627275
-       2     H        2          0.686163                  0.313837
-       3     H        2          0.686562                  0.313438
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67453703638170
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476744                 -0.476744
-       2     H        2          0.762741                  0.237259
-       3     H        2          0.760515                  0.239485
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702031
-     2  H     0.351497
-     3  H     0.350532
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25037622 Y=    1.93680432 Z=   -0.92919083     Total=      2.16270544
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90526589      -0.46905677      -0.32235573      -0.24915793
- Fermi Energy [eV] :   -6.779932
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997426       -0.0000002574
-  Total charge density on r-space grids:       -0.0000019130
-  Total charge density g-space grids:          -0.0000019130
-
-
-  Core Hamiltonian energy:                                         12.8210616654
-  Hartree energy:                                                  17.9746688642
-  Exchange-correlation energy:                                     -4.1271978481
-  Coulomb (electron-electron) energy:                              17.5446000696
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033868    0.266110   -0.124759
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.086293    0.687450   -0.319097
-     1       1          gth_ppl      0.016482   -0.132944    0.061115
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016253    0.131375   -0.060281
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.181989    1.417005   -0.665944
-     1       1         rho_elec      0.302775   -2.366226    1.113183
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000854    0.002771    0.004217
-
-     2       2          overlap     -0.044875   -0.216308   -0.095289
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.130112   -0.578080   -0.282388
-     2       2          gth_ppl      0.023927    0.110198    0.051440
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024741   -0.110336   -0.053625
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018222   -0.074999   -0.038665
-     2       2         rho_elec      0.193368    0.868154    0.418504
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000656   -0.001371   -0.000023
-
-     3       2          overlap      0.078743   -0.049802    0.220048
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.216405   -0.109370    0.601485
-     3       2          gth_ppl     -0.040408    0.022745   -0.112555
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040994   -0.021039    0.113905
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028163   -0.010247    0.076144
-     3       2         rho_elec     -0.323817    0.168991   -0.900560
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000079    0.001279   -0.001532
-
-  Sum of total                       0.000278    0.002679    0.002661
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164357819318923
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00065581     0.00137140     0.00002327
-      3      2      H          -0.00007938    -0.00127898     0.00153207
- SUM OF ATOMIC FORCES           0.00057643     0.00009243     0.00155534     0.00166129
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016574       -0.0000016574
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019157
-  Total charge density g-space grids:          -0.0000019157
-
-
-  Core Hamiltonian energy:                                         12.8210287173
-  Hartree energy:                                                  17.9747075487
-  Exchange-correlation energy:                                     -4.1272026604
-  Coulomb (electron-electron) energy:                              17.5445509293
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00294651       -17.1643568951 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016565       -0.0000016565
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019148
-  Total charge density g-space grids:          -0.0000019148
-
-
-  Core Hamiltonian energy:                                         12.8214219240
-  Hartree energy:                                                  17.9745465187
-  Exchange-correlation energy:                                     -4.1272261323
-  Coulomb (electron-electron) energy:                              17.5447266714
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00035415       -17.1641481903  2.09E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019137
-  Total charge density g-space grids:          -0.0000019137
-
-
-  Core Hamiltonian energy:                                         12.8209408127
-  Hartree energy:                                                  17.9748991340
-  Exchange-correlation energy:                                     -4.1271576948
-  Coulomb (electron-electron) energy:                              17.5443745389
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00015403       -17.1642082488 -6.01E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8215672701
-  Hartree energy:                                                  17.9746264451
-  Exchange-correlation energy:                                     -4.1272064045
-  Coulomb (electron-electron) energy:                              17.5446493681
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00012071       -17.1639031901  3.05E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210067485
-  Hartree energy:                                                  17.9746580595
-  Exchange-correlation energy:                                     -4.1272007139
-  Coulomb (electron-electron) energy:                              17.5446168047
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001802       -17.1644264066 -5.23E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210732301
-  Hartree energy:                                                  17.9746586824
-  Exchange-correlation energy:                                     -4.1272005998
-  Coulomb (electron-electron) energy:                              17.5446164090
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000192       -17.1643591881  6.72E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-  Overlap energy of the core charge distribution:               0.00000004516714
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82107323008926
-  Hartree energy:                                              17.97465868239385
-  Exchange-correlation energy:                                 -4.12720059978790
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54461640899944
-
-  Total energy:                                               -17.16435918805248
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627283                 -0.627283
-       2     H        2          0.686159                  0.313841
-       3     H        2          0.686558                  0.313442
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67455865086386
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476739                 -0.476739
-       2     H        2          0.762762                  0.237238
-       3     H        2          0.760500                  0.239500
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702049
-     2  H     0.351509
-     3  H     0.350538
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25044334 Y=    1.93663225 Z=   -0.92928396     Total=      2.16259914
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90526109      -0.46906584      -0.32234348      -0.24915522
- Fermi Energy [eV] :   -6.779858
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210735927
-  Hartree energy:                                                  17.9746595229
-  Exchange-correlation energy:                                     -4.1272004382
-  Coulomb (electron-electron) energy:                              17.5446159114
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033866    0.266094   -0.124744
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.086273    0.687422   -0.319014
-     1       1          gth_ppl      0.016475   -0.132944    0.061093
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016247    0.131382   -0.060262
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.182005    1.416976   -0.665932
-     1       1         rho_elec      0.302789   -2.366122    1.113120
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000873    0.002809    0.004262
-
-     2       2          overlap     -0.044885   -0.216317   -0.095296
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.130144   -0.578128   -0.282422
-     2       2          gth_ppl      0.023934    0.110213    0.051449
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024749   -0.110355   -0.053634
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018234   -0.075052   -0.038679
-     2       2         rho_elec      0.193415    0.868227    0.418552
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000662   -0.001413   -0.000030
-
-     3       2          overlap      0.078751   -0.049777    0.220040
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.216417   -0.109294    0.601436
-     3       2          gth_ppl     -0.040409    0.022731   -0.112542
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040996   -0.021027    0.113896
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028146   -0.010242    0.076097
-     3       2         rho_elec     -0.323839    0.168883   -0.900498
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000062    0.001275   -0.001569
-
-  Sum of total                       0.000273    0.002671    0.002662
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164357823356635
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00066221     0.00141278     0.00003045
-      3      2      H          -0.00006229    -0.00127486     0.00156940
- SUM OF ATOMIC FORCES           0.00059992     0.00013791     0.00159984     0.00171418
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016499       -0.0000016499
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019087
-  Total charge density g-space grids:          -0.0000019087
-
-
-  Core Hamiltonian energy:                                         12.8213564964
-  Hartree energy:                                                  17.9744540552
-  Exchange-correlation energy:                                     -4.1272674116
-  Coulomb (electron-electron) energy:                              17.5452222387
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1578E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00802053       -17.1643473607 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016525       -0.0000016525
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019113
-  Total charge density g-space grids:          -0.0000019113
-
-
-  Core Hamiltonian energy:                                         12.8199040425
-  Hartree energy:                                                  17.9750035587
-  Exchange-correlation energy:                                     -4.1271593058
-  Coulomb (electron-electron) energy:                              17.5444944867
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1573E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00075089       -17.1651422053 -7.95E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016557       -0.0000016557
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019146
-  Total charge density g-space grids:          -0.0000019146
-
-
-  Core Hamiltonian energy:                                         12.8214537128
-  Hartree energy:                                                  17.9739425697
-  Exchange-correlation energy:                                     -4.1273355504
-  Coulomb (electron-electron) energy:                              17.5453898326
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00042236       -17.1648297687  3.12E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019143
-  Total charge density g-space grids:          -0.0000019143
-
-
-  Core Hamiltonian energy:                                         12.8195922088
-  Hartree energy:                                                  17.9747311696
-  Exchange-correlation energy:                                     -4.1271923425
-  Coulomb (electron-electron) energy:                              17.5445790950
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1573E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00035232       -17.1657594648 -9.30E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019143
-  Total charge density g-space grids:          -0.0000019143
-
-
-  Core Hamiltonian energy:                                         12.8212253974
-  Hartree energy:                                                  17.9746627001
-  Exchange-correlation energy:                                     -4.1272029487
-  Coulomb (electron-electron) energy:                              17.5446375046
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00004055       -17.1642053519  1.55E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019143
-  Total charge density g-space grids:          -0.0000019143
-
-
-  Core Hamiltonian energy:                                         12.8210885788
-  Hartree energy:                                                  17.9746565936
-  Exchange-correlation energy:                                     -4.1272025833
-  Coulomb (electron-electron) energy:                              17.5446325010
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000852       -17.1643479116 -1.43E-04
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019143
-  Total charge density g-space grids:          -0.0000019143
-
-  Overlap energy of the core charge distribution:               0.00000004517292
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82108857879665
-  Hartree energy:                                              17.97465659363417
-  Exchange-correlation energy:                                 -4.12720258330050
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54463250095737
-
-  Total energy:                                               -17.16434791161160
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627289                 -0.627289
-       2     H        2          0.686155                  0.313845
-       3     H        2          0.686556                  0.313444
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67457382607063
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476736                 -0.476736
-       2     H        2          0.762774                  0.237226
-       3     H        2          0.760490                  0.239510
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702059
-     2  H     0.351515
-     3  H     0.350542
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25048377 Y=    1.93652863 Z=   -0.92933952     Total=      2.16253490
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90525846      -0.46907116      -0.32233630      -0.24915368
- Fermi Energy [eV] :   -6.779816
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997412       -0.0000002588
-  Total charge density on r-space grids:       -0.0000019142
-  Total charge density g-space grids:          -0.0000019142
-
-
-  Core Hamiltonian energy:                                         12.8210828164
-  Hartree energy:                                                  17.9746521975
-  Exchange-correlation energy:                                     -4.1272023352
-  Coulomb (electron-electron) energy:                              17.5446270705
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033865    0.266086   -0.124734
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.086261    0.687407   -0.318966
-     1       1          gth_ppl      0.016472   -0.132945    0.061081
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016244    0.131387   -0.060251
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.182014    1.416960   -0.665923
-     1       1         rho_elec      0.302796   -2.366064    1.113082
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000883    0.002832    0.004288
-
-     2       2          overlap     -0.044890   -0.216324   -0.095301
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.130163   -0.578157   -0.282442
-     2       2          gth_ppl      0.023938    0.110222    0.051454
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024753   -0.110367   -0.053640
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018240   -0.075082   -0.038686
-     2       2         rho_elec      0.193443    0.868272    0.418581
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000666   -0.001437   -0.000035
-
-     3       2          overlap      0.078755   -0.049762    0.220035
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.216424   -0.109250    0.601408
-     3       2          gth_ppl     -0.040410    0.022723   -0.112535
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040997   -0.021020    0.113891
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028136   -0.010239    0.076070
-     3       2         rho_elec     -0.323851    0.168822   -0.900460
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000052    0.001272   -0.001591
-
-  Sum of total                       0.000270    0.002667    0.002663
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164357822016591
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00066592     0.00143680     0.00003468
-      3      2      H          -0.00005243    -0.00127247     0.00159089
- SUM OF ATOMIC FORCES           0.00061349     0.00016433     0.00162557     0.00174523
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- --------  Informations at step =     2 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1643578234
-  Real energy change         =        -0.0000130725
-  Decrease in energy         =                  YES
-  Used time                  =               54.554
-
-  Convergence check :
-  Max. step size             =         0.0084583772
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0041001011
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0014597313
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0007075880
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016572       -0.0000016572
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019155
-  Total charge density g-space grids:          -0.0000019155
-
-
-  Core Hamiltonian energy:                                         12.8209944442
-  Hartree energy:                                                  17.9747188526
-  Exchange-correlation energy:                                     -4.1271795885
-  Coulomb (electron-electron) energy:                              17.5444249825
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00252682       -17.1643567924 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016564       -0.0000016564
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019147
-  Total charge density g-space grids:          -0.0000019147
-
-
-  Core Hamiltonian energy:                                         12.8214458783
-  Hartree energy:                                                  17.9745468911
-  Exchange-correlation energy:                                     -4.1272138432
-  Coulomb (electron-electron) energy:                              17.5446558092
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00022895       -17.1641115745  2.45E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019137
-  Total charge density g-space grids:          -0.0000019137
-
-
-  Core Hamiltonian energy:                                         12.8209568739
-  Hartree energy:                                                  17.9748823816
-  Exchange-correlation energy:                                     -4.1271587777
-  Coulomb (electron-electron) energy:                              17.5443760029
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     3 Pulay/Diag. 0.50E+00    0.7     0.00013301       -17.1642100229 -9.84E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8215420346
-  Hartree energy:                                                  17.9746354587
-  Exchange-correlation energy:                                     -4.1272036581
-  Coulomb (electron-electron) energy:                              17.5446300755
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     4 Pulay/Diag. 0.50E+00    0.7     0.00011032       -17.1639166656  2.93E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210305585
-  Hartree energy:                                                  17.9746561368
-  Exchange-correlation energy:                                     -4.1272004601
-  Coulomb (electron-electron) energy:                              17.5446127063
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     5 Pulay/Diag. 0.50E+00    0.7     0.00001229       -17.1644042656 -4.88E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210715610
-  Hartree energy:                                                  17.9746581833
-  Exchange-correlation energy:                                     -4.1272005056
-  Coulomb (electron-electron) energy:                              17.5446142375
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000255       -17.1643612620  4.30E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-  Overlap energy of the core charge distribution:               0.00000004516714
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82107156098273
-  Hartree energy:                                              17.97465818333018
-  Exchange-correlation energy:                                 -4.12720050558456
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54461423753081
-
-  Total energy:                                               -17.16436126201934
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_2.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627283                 -0.627283
-       2     H        2          0.686158                  0.313842
-       3     H        2          0.686558                  0.313442
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67455853522465
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476739                 -0.476739
-       2     H        2          0.762762                  0.237238
-       3     H        2          0.760500                  0.239500
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702050
-     2  H     0.351510
-     3  H     0.350538
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25044313 Y=    1.93663424 Z=   -0.92928232     Total=      2.16260019
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90526134      -0.46906609      -0.32234377      -0.24915549
- Fermi Energy [eV] :   -6.779866
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016555       -0.0000016555
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019138
-  Total charge density g-space grids:          -0.0000019138
-
-
-  Core Hamiltonian energy:                                         12.8210734655
-  Hartree energy:                                                  17.9746596454
-  Exchange-correlation energy:                                     -4.1272004335
-  Coulomb (electron-electron) energy:                              17.5446159202
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033866    0.266094   -0.124744
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.086273    0.687422   -0.319014
-     1       1          gth_ppl      0.016475   -0.132944    0.061093
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016247    0.131382   -0.060262
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.182005    1.416977   -0.665931
-     1       1         rho_elec      0.302789   -2.366122    1.113120
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000873    0.002809    0.004262
-
-     2       2          overlap     -0.044885   -0.216318   -0.095296
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.130144   -0.578128   -0.282422
-     2       2          gth_ppl      0.023934    0.110213    0.051449
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024749   -0.110355   -0.053634
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018234   -0.075052   -0.038679
-     2       2         rho_elec      0.193415    0.868227    0.418552
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000662   -0.001413   -0.000030
-
-     3       2          overlap      0.078751   -0.049776    0.220040
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.216417   -0.109294    0.601436
-     3       2          gth_ppl     -0.040409    0.022731   -0.112542
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.040996   -0.021027    0.113896
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028146   -0.010242    0.076097
-     3       2         rho_elec     -0.323839    0.168883   -0.900498
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000062    0.001275   -0.001569
-
-  Sum of total                       0.000273    0.002671    0.002662
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164357823356227
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00066220     0.00141275     0.00003045
-      3      2      H          -0.00006233    -0.00127484     0.00156929
- SUM OF ATOMIC FORCES           0.00059987     0.00013791     0.00159974     0.00171406
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      3
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019137
-  Total charge density g-space grids:          -0.0000019137
-
-
-  Core Hamiltonian energy:                                         12.8210692744
-  Hartree energy:                                                  17.9746637175
-  Exchange-correlation energy:                                     -4.1272003120
-  Coulomb (electron-electron) energy:                              17.5446207363
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00011612       -17.1643578208 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019137
-  Total charge density g-space grids:          -0.0000019137
-
-
-  Core Hamiltonian energy:                                         12.8210599763
-  Hartree energy:                                                  17.9746671286
-  Exchange-correlation energy:                                     -4.1271994587
-  Coulomb (electron-electron) energy:                              17.5446128504
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1573E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00000902       -17.1643628545 -5.03E-06
-
-  *** SCF run converged in     2 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016554       -0.0000016554
-  Core density on regular grids:                7.9999997417       -0.0000002583
-  Total charge density on r-space grids:       -0.0000019137
-  Total charge density g-space grids:          -0.0000019137
-
-  Overlap energy of the core charge distribution:               0.00000004516714
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82105997632103
-  Hartree energy:                                              17.97466712860893
-  Exchange-correlation energy:                                 -4.12719945867212
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54461285042951
-
-  Total energy:                                               -17.16436285448985
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627282                 -0.627282
-       2     H        2          0.686160                  0.313840
-       3     H        2          0.686557                  0.313443
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67456585946559
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476738                 -0.476738
-       2     H        2          0.762763                  0.237237
-       3     H        2          0.760499                  0.239501
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702046
-     2  H     0.351505
-     3  H     0.350539
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25044808 Y=    1.93661534 Z=   -0.92929309     Total=      2.16258846
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90526174      -0.46906644      -0.32234339      -0.24915566
- Fermi Energy [eV] :   -6.779870
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164362854489852
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016526       -0.0000016526
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019404
-  Total charge density g-space grids:          -0.0000019404
-
-
-  Core Hamiltonian energy:                                         12.8216067481
-  Hartree energy:                                                  17.9742760979
-  Exchange-correlation energy:                                     -4.1273602277
-  Coulomb (electron-electron) energy:                              17.5455755279
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00461243       -17.1643678820 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016533       -0.0000016533
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019411
-  Total charge density g-space grids:          -0.0000019411
-
-
-  Core Hamiltonian energy:                                         12.8230691748
-  Hartree energy:                                                  17.9737189178
-  Exchange-correlation energy:                                     -4.1274698205
-  Coulomb (electron-electron) energy:                              17.5462522543
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00040361       -17.1635722282  7.96E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016538       -0.0000016538
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019415
-  Total charge density g-space grids:          -0.0000019415
-
-
-  Core Hamiltonian energy:                                         12.8217274273
-  Hartree energy:                                                  17.9741922006
-  Exchange-correlation energy:                                     -4.1273978836
-  Coulomb (electron-electron) energy:                              17.5458956172
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00019446       -17.1643687561 -7.97E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8225419226
-  Hartree energy:                                                  17.9739299686
-  Exchange-correlation energy:                                     -4.1274478344
-  Coulomb (electron-electron) energy:                              17.5461775729
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00011950       -17.1638664436  5.02E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8220013111
-  Hartree energy:                                                  17.9739401131
-  Exchange-correlation energy:                                     -4.1274472470
-  Coulomb (electron-electron) energy:                              17.5461770187
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     5 Pulay/Diag. 0.50E+00    0.7     0.00000776       -17.1643963231 -5.30E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-  Overlap energy of the core charge distribution:               0.00000004552175
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82200131109412
-  Hartree energy:                                              17.97394011312325
-  Exchange-correlation energy:                                 -4.12744724697198
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54617701865864
-
-  Total energy:                                               -17.16439632314768
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627796                 -0.627796
-       2     H        2          0.685946                  0.314054
-       3     H        2          0.686258                  0.313742
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67604470424950
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476506                 -0.476506
-       2     H        2          0.762592                  0.237408
-       3     H        2          0.760901                  0.239099
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.703126
-     2  H     0.351925
-     3  H     0.351199
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25213450 Y=    1.93131380 Z=   -0.93066314     Total=      2.15862889
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90516141      -0.46956221      -0.32189110      -0.24911363
- Fermi Energy [eV] :   -6.778727
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164396323147685
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016520       -0.0000016520
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019761
-  Total charge density g-space grids:          -0.0000019761
-
-
-  Core Hamiltonian energy:                                         12.8236288955
-  Hartree energy:                                                  17.9727415183
-  Exchange-correlation energy:                                     -4.1278576534
-  Coulomb (electron-electron) energy:                              17.5488161127
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1577E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00173076       -17.1643777394 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016517       -0.0000016517
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019759
-  Total charge density g-space grids:          -0.0000019759
-
-
-  Core Hamiltonian energy:                                         12.8231115359
-  Hartree energy:                                                  17.9729363620
-  Exchange-correlation energy:                                     -4.1278180737
-  Coulomb (electron-electron) energy:                              17.5485715188
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00015096       -17.1646606755 -2.83E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019757
-  Total charge density g-space grids:          -0.0000019757
-
-
-  Core Hamiltonian energy:                                         12.8235785616
-  Hartree energy:                                                  17.9727476811
-  Exchange-correlation energy:                                     -4.1278459242
-  Coulomb (electron-electron) energy:                              17.5487107797
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00008404       -17.1644101813  2.50E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019756
-  Total charge density g-space grids:          -0.0000019756
-
-
-  Core Hamiltonian energy:                                         12.8232457346
-  Hartree energy:                                                  17.9728643244
-  Exchange-correlation energy:                                     -4.1278238939
-  Coulomb (electron-electron) energy:                              17.5485861892
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00005342       -17.1646043347 -1.94E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019756
-  Total charge density g-space grids:          -0.0000019756
-
-
-  Core Hamiltonian energy:                                         12.8234882855
-  Hartree energy:                                                  17.9728599116
-  Exchange-correlation energy:                                     -4.1278241655
-  Coulomb (electron-electron) energy:                              17.5485867226
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000379       -17.1643664682  2.38E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999996759       -0.0000003241
-  Total charge density on r-space grids:       -0.0000019756
-  Total charge density g-space grids:          -0.0000019756
-
-  Overlap energy of the core charge distribution:               0.00000004610784
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82348828553201
-  Hartree energy:                                              17.97285991155242
-  Exchange-correlation energy:                                 -4.12782416552380
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54858672257665
-
-  Total energy:                                               -17.16436646824638
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628630                 -0.628630
-       2     H        2          0.685594                  0.314406
-       3     H        2          0.685776                  0.314224
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67837760661346
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476141                 -0.476141
-       2     H        2          0.762320                  0.237680
-       3     H        2          0.761539                  0.238461
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704867
-     2  H     0.352611
-     3  H     0.352255
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25484854 Y=    1.92266751 Z=   -0.93279360     Total=      2.15213894
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90498599      -0.47035322      -0.32115161      -0.24903992
- Fermi Energy [eV] :   -6.776721
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164366468246378
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016579       -0.0000016579
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019456
-  Total charge density g-space grids:          -0.0000019456
-
-
-  Core Hamiltonian energy:                                         12.8235144820
-  Hartree energy:                                                  17.9727832695
-  Exchange-correlation energy:                                     -4.1277453985
-  Coulomb (electron-electron) energy:                              17.5482665219
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1583E+01
-     1 Pulay/Diag. 0.50E+00    0.4     0.01629198       -17.1643381474 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016556       -0.0000016556
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019434
-  Total charge density g-space grids:          -0.0000019434
-
-
-  Core Hamiltonian energy:                                         12.8183930035
-  Hartree energy:                                                  17.9747233090
-  Exchange-correlation energy:                                     -4.1273678626
-  Coulomb (electron-electron) energy:                              17.5459357265
-        Maximum deviation from MO S-orthonormality                    0.3331E-14
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1574E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00134289       -17.1671420505 -2.80E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016542       -0.0000016542
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019419
-  Total charge density g-space grids:          -0.0000019419
-
-
-  Core Hamiltonian energy:                                         12.8230459234
-  Hartree energy:                                                  17.9731428901
-  Exchange-correlation energy:                                     -4.1276116787
-  Coulomb (electron-electron) energy:                              17.5471388965
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1574E+01
-     3 Pulay/Diag. 0.50E+00    0.7     0.00065009       -17.1643133656  2.83E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016538       -0.0000016538
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8203256123
-  Hartree energy:                                                  17.9739978678
-  Exchange-correlation energy:                                     -4.1274483602
-  Coulomb (electron-electron) energy:                              17.5462173299
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1574E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00038072       -17.1660153805 -1.70E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8220829462
-  Hartree energy:                                                  17.9739648708
-  Exchange-correlation energy:                                     -4.1274496671
-  Coulomb (electron-electron) energy:                              17.5462165332
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00002188       -17.1642923505  1.72E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8220380005
-  Hartree energy:                                                  17.9739530098
-  Exchange-correlation energy:                                     -4.1274487748
-  Coulomb (electron-electron) energy:                              17.5462047032
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000626       -17.1643482650 -5.59E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-  Overlap energy of the core charge distribution:               0.00000004552175
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82203800046754
-  Hartree energy:                                              17.97395300977971
-  Exchange-correlation energy:                                 -4.12744877482767
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54620470322474
-
-  Total energy:                                               -17.16434826497350
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627794                 -0.627794
-       2     H        2          0.685947                  0.314053
-       3     H        2          0.686259                  0.313741
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67605500213534
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476505                 -0.476505
-       2     H        2          0.762592                  0.237408
-       3     H        2          0.760903                  0.239097
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.703115
-     2  H     0.351923
-     3  H     0.351190
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25212207 Y=    1.93129618 Z=   -0.93062817     Total=      2.15859660
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90515849      -0.46955918      -0.32188689      -0.24911010
- Fermi Energy [eV] :   -6.778630
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016539       -0.0000016539
-  Core density on regular grids:                7.9999997123       -0.0000002877
-  Total charge density on r-space grids:       -0.0000019416
-  Total charge density g-space grids:          -0.0000019416
-
-
-  Core Hamiltonian energy:                                         12.8220253033
-  Hartree energy:                                                  17.9739426184
-  Exchange-correlation energy:                                     -4.1274480041
-  Coulomb (electron-electron) energy:                              17.5461875107
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034209    0.264948   -0.125202
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.087364    0.683787   -0.320692
-     1       1          gth_ppl      0.016749   -0.132313    0.061599
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016565    0.131062   -0.060928
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.183986    1.413862   -0.669143
-     1       1         rho_elec      0.305844   -2.358373    1.117501
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000469    0.002973    0.003135
-
-     2       2          overlap     -0.045255   -0.216224   -0.095204
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.131149   -0.577449   -0.282075
-     2       2          gth_ppl      0.024109    0.110083    0.051354
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.024949   -0.110446   -0.053567
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018283   -0.074596   -0.038057
-     2       2         rho_elec      0.194939    0.867571    0.418060
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000590   -0.001063    0.000510
-
-     3       2          overlap      0.079464   -0.048724    0.220406
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.218513   -0.106337    0.602767
-     3       2          gth_ppl     -0.040857    0.022230   -0.112953
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041514   -0.020615    0.114495
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028517   -0.010642    0.077003
-     3       2         rho_elec     -0.327019    0.164634   -0.902638
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000133    0.000546   -0.000920
-
-  Sum of total                       0.000012    0.002456    0.002726
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164370582764302
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00059026     0.00106279    -0.00051045
-      3      2      H          -0.00013268    -0.00054556     0.00091965
- SUM OF ATOMIC FORCES           0.00045757     0.00051723     0.00040920     0.00080271
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016459       -0.0000016459
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019534
-  Total charge density g-space grids:          -0.0000019534
-
-
-  Core Hamiltonian energy:                                         12.8204193668
-  Hartree energy:                                                  17.9753187555
-  Exchange-correlation energy:                                     -4.1271285413
-  Coulomb (electron-electron) energy:                              17.5437995643
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1561E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.02780149       -17.1642809191 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016498       -0.0000016498
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019572
-  Total charge density g-space grids:          -0.0000019572
-
-
-  Core Hamiltonian energy:                                         12.8290154789
-  Hartree energy:                                                  17.9720127164
-  Exchange-correlation energy:                                     -4.1277780633
-  Coulomb (electron-electron) energy:                              17.5478217867
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1575E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00230834       -17.1596403680  4.64E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019597
-  Total charge density g-space grids:          -0.0000019597
-
-
-  Core Hamiltonian energy:                                         12.8210052871
-  Hartree energy:                                                  17.9747704681
-  Exchange-correlation energy:                                     -4.1273604044
-  Coulomb (electron-electron) energy:                              17.5457669967
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1575E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00111811       -17.1644751494 -4.83E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016529       -0.0000016529
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019604
-  Total charge density g-space grids:          -0.0000019604
-
-
-  Core Hamiltonian energy:                                         12.8256768774
-  Hartree energy:                                                  17.9733004917
-  Exchange-correlation energy:                                     -4.1276414391
-  Coulomb (electron-electron) energy:                              17.5473534002
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1575E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00065338       -17.1615545701  2.92E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019603
-  Total charge density g-space grids:          -0.0000019603
-
-
-  Core Hamiltonian energy:                                         12.8226535140
-  Hartree energy:                                                  17.9733585952
-  Exchange-correlation energy:                                     -4.1276382756
-  Coulomb (electron-electron) energy:                              17.5473543184
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1575E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00003859       -17.1645166665 -2.96E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019603
-  Total charge density g-space grids:          -0.0000019603
-
-
-  Core Hamiltonian energy:                                         12.8227316490
-  Hartree energy:                                                  17.9733801508
-  Exchange-correlation energy:                                     -4.1276388309
-  Coulomb (electron-electron) energy:                              17.5473739195
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1575E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001113       -17.1644175312  9.91E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019603
-  Total charge density g-space grids:          -0.0000019603
-
-
-  Core Hamiltonian energy:                                         12.8227544118
-  Hartree energy:                                                  17.9733876625
-  Exchange-correlation energy:                                     -4.1276392903
-  Coulomb (electron-electron) energy:                              17.5473888617
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1575E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000330       -17.1643877160  2.98E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019603
-  Total charge density g-space grids:          -0.0000019603
-
-  Overlap energy of the core charge distribution:               0.00000004581312
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82275441182341
-  Hartree energy:                                              17.97338766253606
-  Exchange-correlation energy:                                 -4.12763929025088
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54738886167826
-
-  Total energy:                                               -17.16438771599313
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628218                 -0.628218
-       2     H        2          0.685770                  0.314230
-       3     H        2          0.686012                  0.313988
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67722598494530
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476324                 -0.476324
-       2     H        2          0.762455                  0.237545
-       3     H        2          0.761221                  0.238779
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704004
-     2  H     0.352268
-     3  H     0.351733
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25350016 Y=    1.92701162 Z=   -0.93175878     Total=      2.15541424
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90507709      -0.46996059      -0.32152398      -0.24907918
- Fermi Energy [eV] :   -6.777789
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999996925       -0.0000003075
-  Total charge density on r-space grids:       -0.0000019602
-  Total charge density g-space grids:          -0.0000019602
-
-
-  Core Hamiltonian energy:                                         12.8227602879
-  Hartree energy:                                                  17.9733935585
-  Exchange-correlation energy:                                     -4.1276391783
-  Coulomb (electron-electron) energy:                              17.5474072418
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034484    0.264015   -0.125562
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.088242    0.680819   -0.322011
-     1       1          gth_ppl      0.016969   -0.131796    0.061999
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016822    0.130795   -0.061459
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.185592    1.411327   -0.671719
-     1       1         rho_elec      0.308314   -2.352061    1.120987
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000143    0.003099    0.002235
-
-     2       2          overlap     -0.045556   -0.216149   -0.095132
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.131961   -0.576895   -0.281794
-     2       2          gth_ppl      0.024250    0.109976    0.051277
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025111   -0.110519   -0.053511
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018319   -0.074225   -0.037557
-     2       2         rho_elec      0.196170    0.867031    0.417664
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000527   -0.000780    0.000947
-
-     3       2          overlap      0.080040   -0.047866    0.220693
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.220202   -0.103924    0.603806
-     3       2          gth_ppl     -0.041219    0.021820   -0.113276
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041934   -0.020276    0.114971
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028803   -0.011004    0.077715
-     3       2         rho_elec     -0.329583    0.161162   -0.904315
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000178   -0.000088   -0.000407
-
-  Sum of total                      -0.000206    0.002231    0.002775
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164375831954100
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00052709     0.00077972    -0.00094699
-      3      2      H          -0.00017778     0.00008755     0.00040673
- SUM OF ATOMIC FORCES           0.00034931     0.00086727    -0.00054026     0.00107984
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016572       -0.0000016572
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019772
-  Total charge density g-space grids:          -0.0000019772
-
-
-  Core Hamiltonian energy:                                         12.8249263762
-  Hartree energy:                                                  17.9717396064
-  Exchange-correlation energy:                                     -4.1281039719
-  Coulomb (electron-electron) energy:                              17.5505983939
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1587E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01978728       -17.1643284892 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016544       -0.0000016544
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019744
-  Total charge density g-space grids:          -0.0000019744
-
-
-  Core Hamiltonian energy:                                         12.8189841170
-  Hartree energy:                                                  17.9739808920
-  Exchange-correlation energy:                                     -4.1276635841
-  Coulomb (electron-electron) energy:                              17.5478696260
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8574E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00160598       -17.1675890749 -3.26E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016525       -0.0000016525
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019725
-  Total charge density g-space grids:          -0.0000019725
-
-
-  Core Hamiltonian energy:                                         12.8243888172
-  Hartree energy:                                                  17.9720314983
-  Exchange-correlation energy:                                     -4.1279624346
-  Coulomb (electron-electron) energy:                              17.5493456853
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00080388       -17.1644326190  3.16E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016521       -0.0000016521
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019721
-  Total charge density g-space grids:          -0.0000019721
-
-
-  Core Hamiltonian energy:                                         12.8210239598
-  Hartree energy:                                                  17.9731277830
-  Exchange-correlation energy:                                     -4.1277538593
-  Coulomb (electron-electron) energy:                              17.5481684718
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00048815       -17.1664926165 -2.06E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019722
-  Total charge density g-space grids:          -0.0000019722
-
-
-  Core Hamiltonian energy:                                         12.8232818816
-  Hartree energy:                                                  17.9730867678
-  Exchange-correlation energy:                                     -4.1277555820
-  Coulomb (electron-electron) energy:                              17.5481684556
-        Maximum deviation from MO S-orthonormality                    0.1654E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00002913       -17.1642774325  2.22E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019722
-  Total charge density g-space grids:          -0.0000019722
-
-
-  Core Hamiltonian energy:                                         12.8232243062
-  Hartree energy:                                                  17.9730717297
-  Exchange-correlation energy:                                     -4.1277544413
-  Coulomb (electron-electron) energy:                              17.5481536948
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000752       -17.1643489054 -7.15E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019722
-  Total charge density g-space grids:          -0.0000019722
-
-  Overlap energy of the core charge distribution:               0.00000004599331
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82322430615831
-  Hartree energy:                                              17.97307172966866
-  Exchange-correlation energy:                                 -4.12775444129876
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54815369483275
-
-  Total energy:                                               -17.16434890539333
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628467                 -0.628467
-       2     H        2          0.685664                  0.314336
-       3     H        2          0.685869                  0.314131
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67793805214825
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476209                 -0.476209
-       2     H        2          0.762373                  0.237627
-       3     H        2          0.761418                  0.238582
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704521
-     2  H     0.352474
-     3  H     0.352045
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25431619 Y=    1.92432927 Z=   -0.93236594     Total=      2.15337551
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90501906      -0.47019832      -0.32129180      -0.24905186
- Fermi Energy [eV] :   -6.777046
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996800       -0.0000003200
-  Total charge density on r-space grids:       -0.0000019722
-  Total charge density g-space grids:          -0.0000019722
-
-
-  Core Hamiltonian energy:                                         12.8232083430
-  Hartree energy:                                                  17.9730589312
-  Exchange-correlation energy:                                     -4.1277534561
-  Coulomb (electron-electron) energy:                              17.5481326699
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034653    0.263437   -0.125778
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.088779    0.678991   -0.322807
-     1       1          gth_ppl      0.017104   -0.131477    0.062241
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016979    0.130627   -0.061780
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.186574    1.409761   -0.673281
-     1       1         rho_elec      0.309823   -2.348168    1.123092
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000058    0.003172    0.001686
-
-     2       2          overlap     -0.045739   -0.216100   -0.095085
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.132456   -0.576554   -0.281619
-     2       2          gth_ppl      0.024336    0.109910    0.051230
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025211   -0.110562   -0.053477
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018337   -0.073999   -0.037247
-     2       2         rho_elec      0.196922    0.866700    0.417413
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000485   -0.000605    0.001215
-
-     3       2          overlap      0.080392   -0.047338    0.220863
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.221235   -0.102437    0.604426
-     3       2          gth_ppl     -0.041439    0.021566   -0.113471
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042189   -0.020065    0.115257
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028975   -0.011241    0.078147
-     3       2         rho_elec     -0.331151    0.159024   -0.905319
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000201   -0.000491   -0.000097
-
-  Sum of total                      -0.000343    0.002076    0.002804
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164376681917435
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00048534     0.00060470    -0.00121523
-      3      2      H          -0.00020094     0.00049104     0.00009684
- SUM OF ATOMIC FORCES           0.00028440     0.00109574    -0.00111839     0.00159133
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016509       -0.0000016509
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019705
-  Total charge density g-space grids:          -0.0000019705
-
-
-  Core Hamiltonian energy:                                         12.8227684823
-  Hartree energy:                                                  17.9734054295
-  Exchange-correlation energy:                                     -4.1276569337
-  Coulomb (electron-electron) energy:                              17.5474495157
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1573E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00504734       -17.1643735218 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016516       -0.0000016516
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019712
-  Total charge density g-space grids:          -0.0000019712
-
-
-  Core Hamiltonian energy:                                         12.8242990863
-  Hartree energy:                                                  17.9728232994
-  Exchange-correlation energy:                                     -4.1277725389
-  Coulomb (electron-electron) energy:                              17.5481695834
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00041563       -17.1635406532  8.33E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016521       -0.0000016521
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019717
-  Total charge density g-space grids:          -0.0000019717
-
-
-  Core Hamiltonian energy:                                         12.8228670386
-  Hartree energy:                                                  17.9733405557
-  Exchange-correlation energy:                                     -4.1276945762
-  Coulomb (electron-electron) energy:                              17.5477871909
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00020829       -17.1643774819 -8.37E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8237363979
-  Hartree energy:                                                  17.9730610949
-  Exchange-correlation energy:                                     -4.1277479266
-  Coulomb (electron-electron) energy:                              17.5480878619
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00012226       -17.1638409337  5.37E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231624430
-  Hartree energy:                                                  17.9730721750
-  Exchange-correlation energy:                                     -4.1277473658
-  Coulomb (electron-electron) energy:                              17.5480879745
-        Maximum deviation from MO S-orthonormality                    0.3775E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000678       -17.1644032478 -5.62E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-  Overlap energy of the core charge distribution:               0.00000004598490
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82316244295631
-  Hartree energy:                                              17.97307217501267
-  Exchange-correlation energy:                                 -4.12774736584279
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54808797448666
-
-  Total energy:                                               -17.16440324780374
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628457                 -0.628457
-       2     H        2          0.685669                  0.314331
-       3     H        2          0.685874                  0.314126
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67789400118304
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476216                 -0.476216
-       2     H        2          0.762377                  0.237623
-       3     H        2          0.761407                  0.238593
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704509
-     2  H     0.352467
-     3  H     0.352040
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25429235 Y=    1.92447352 Z=   -0.93237747     Total=      2.15350660
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90502501      -0.47019062      -0.32130725      -0.24905704
- Fermi Energy [eV] :   -6.777187
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231773704
-  Hartree energy:                                                  17.9730832252
-  Exchange-correlation energy:                                     -4.1277467790
-  Coulomb (electron-electron) energy:                              17.5480932161
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034645    0.263465   -0.125767
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.088753    0.679075   -0.322768
-     1       1          gth_ppl      0.017097   -0.131491    0.062229
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016972    0.130635   -0.061765
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.186530    1.409834   -0.673215
-     1       1         rho_elec      0.309754   -2.348349    1.122999
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000048    0.003169    0.001713
-
-     2       2          overlap     -0.045731   -0.216103   -0.095088
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.132433   -0.576570   -0.281629
-     2       2          gth_ppl      0.024332    0.109913    0.051232
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025206   -0.110560   -0.053479
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018336   -0.074008   -0.037263
-     2       2         rho_elec      0.196887    0.866714    0.417429
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000488   -0.000614    0.001202
-
-     3       2          overlap      0.080375   -0.047362    0.220855
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.221186   -0.102506    0.604396
-     3       2          gth_ppl     -0.041429    0.021578   -0.113462
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042178   -0.020075    0.115244
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028966   -0.011229    0.078126
-     3       2         rho_elec     -0.331077    0.159122   -0.905272
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000200   -0.000472   -0.000112
-
-  Sum of total                      -0.000336    0.002084    0.002803
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164376683335348
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00048762     0.00061372    -0.00120224
-      3      2      H          -0.00019977     0.00047172     0.00011177
- SUM OF ATOMIC FORCES           0.00028785     0.00108545    -0.00109047     0.00156530
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016520       -0.0000016520
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019712
-  Total charge density g-space grids:          -0.0000019712
-
-
-  Core Hamiltonian energy:                                         12.8230449719
-  Hartree energy:                                                  17.9731900650
-  Exchange-correlation energy:                                     -4.1277210957
-  Coulomb (electron-electron) energy:                              17.5479275258
-        Maximum deviation from MO S-orthonormality                    0.2225E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1575E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00100721       -17.1643765587 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016521       -0.0000016521
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019713
-  Total charge density g-space grids:          -0.0000019713
-
-
-  Core Hamiltonian energy:                                         12.8233901968
-  Hartree energy:                                                  17.9730577053
-  Exchange-correlation energy:                                     -4.1277460043
-  Coulomb (electron-electron) energy:                              17.5480755593
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00008840       -17.1641886021  1.88E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-
-  Core Hamiltonian energy:                                         12.8231034743
-  Hartree energy:                                                  17.9731410313
-  Exchange-correlation energy:                                     -4.1277328345
-  Coulomb (electron-electron) energy:                              17.5480076111
-        Maximum deviation from MO S-orthonormality                    0.8509E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00005032       -17.1643788289 -1.90E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-
-  Core Hamiltonian energy:                                         12.8232649181
-  Hartree energy:                                                  17.9730904494
-  Exchange-correlation energy:                                     -4.1277424567
-  Coulomb (electron-electron) energy:                              17.5480624950
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00002576       -17.1642775891  1.01E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-
-  Core Hamiltonian energy:                                         12.8231586921
-  Hartree energy:                                                  17.9730924537
-  Exchange-correlation energy:                                     -4.1277423326
-  Coulomb (electron-electron) energy:                              17.5480622723
-        Maximum deviation from MO S-orthonormality                    0.3331E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000235       -17.1643816868 -1.04E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-  Overlap energy of the core charge distribution:               0.00000004597658
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82315869207688
-  Hartree energy:                                              17.97309245368854
-  Exchange-correlation energy:                                 -4.12774233258421
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54806227227495
-
-  Total energy:                                               -17.16438168675704
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628446                 -0.628446
-       2     H        2          0.685673                  0.314327
-       3     H        2          0.685881                  0.314119
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67786708445961
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476221                 -0.476221
-       2     H        2          0.762380                  0.237620
-       3     H        2          0.761399                  0.238601
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704481
-     2  H     0.352457
-     3  H     0.352022
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25424865 Y=    1.92459265 Z=   -0.93233235     Total=      2.15358836
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90502676      -0.47017872      -0.32131650      -0.24905713
- Fermi Energy [eV] :   -6.777189
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996808       -0.0000003192
-  Total charge density on r-space grids:       -0.0000019714
-  Total charge density g-space grids:          -0.0000019714
-
-
-  Core Hamiltonian energy:                                         12.8231619893
-  Hartree energy:                                                  17.9730941583
-  Exchange-correlation energy:                                     -4.1277423285
-  Coulomb (electron-electron) energy:                              17.5480637203
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034637    0.263492   -0.125758
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.088729    0.679160   -0.322733
-     1       1          gth_ppl      0.017091   -0.131506    0.062218
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016964    0.130643   -0.061750
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.186483    1.409908   -0.673137
-     1       1         rho_elec      0.309683   -2.348531    1.122897
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000039    0.003165    0.001737
-
-     2       2          overlap     -0.045722   -0.216105   -0.095090
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.132410   -0.576585   -0.281636
-     2       2          gth_ppl      0.024328    0.109916    0.051234
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025201   -0.110558   -0.053480
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018335   -0.074019   -0.037277
-     2       2         rho_elec      0.196852    0.866730    0.417439
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000489   -0.000621    0.001190
-
-     3       2          overlap      0.080359   -0.047387    0.220848
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.221139   -0.102574    0.604369
-     3       2          gth_ppl     -0.041419    0.021590   -0.113453
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042166   -0.020085    0.115231
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028959   -0.011218    0.078106
-     3       2         rho_elec     -0.331005    0.159221   -0.905227
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000199   -0.000453   -0.000126
-
-  Sum of total                      -0.000330    0.002091    0.002802
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164376680781903
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00048945     0.00062133    -0.00119010
-      3      2      H          -0.00019891     0.00045315     0.00012553
- SUM OF ATOMIC FORCES           0.00029054     0.00107447    -0.00106457     0.00154020
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- --------  Informations at step =     3 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1643766833
-  Real energy change         =        -0.0000188600
-  Decrease in energy         =                  YES
-  Used time                  =               45.733
-
-  Convergence check :
-  Max. step size             =         0.0190351391
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0074837796
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0033936444
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0013342318
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. for gradients        =                   NO
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016524       -0.0000016524
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019720
-  Total charge density g-space grids:          -0.0000019720
-
-
-  Core Hamiltonian energy:                                         12.8232715754
-  Hartree energy:                                                  17.9730064433
-  Exchange-correlation energy:                                     -4.1277641365
-  Coulomb (electron-electron) energy:                              17.5482035443
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00073233       -17.1643766177 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019719
-  Total charge density g-space grids:          -0.0000019719
-
-
-  Core Hamiltonian energy:                                         12.8230075695
-  Hartree energy:                                                  17.9731073661
-  Exchange-correlation energy:                                     -4.1277449229
-  Coulomb (electron-electron) energy:                              17.5480890823
-        Maximum deviation from MO S-orthonormality                    0.3775E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00006716       -17.1645204872 -1.44E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8232289860
-  Hartree energy:                                                  17.9730439807
-  Exchange-correlation energy:                                     -4.1277547074
-  Coulomb (electron-electron) energy:                              17.5481391527
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00003656       -17.1643722406  1.48E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231088266
-  Hartree energy:                                                  17.9730808451
-  Exchange-correlation energy:                                     -4.1277476500
-  Coulomb (electron-electron) energy:                              17.5480989366
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001889       -17.1644484783 -7.62E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231861834
-  Hartree energy:                                                  17.9730793019
-  Exchange-correlation energy:                                     -4.1277477382
-  Coulomb (electron-electron) energy:                              17.5480990695
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000172       -17.1643727528  7.57E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-  Overlap energy of the core charge distribution:               0.00000004598490
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82318618339515
-  Hartree energy:                                              17.97307930185151
-  Exchange-correlation energy:                                 -4.12774773815795
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54809906953182
-
-  Total energy:                                               -17.16437275284122
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_3.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628458                 -0.628458
-       2     H        2          0.685668                  0.314332
-       3     H        2          0.685874                  0.314126
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67790114791755
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476216                 -0.476216
-       2     H        2          0.762376                  0.237624
-       3     H        2          0.761408                  0.238592
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704505
-     2  H     0.352467
-     3  H     0.352036
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25428611 Y=    1.92447012 Z=   -0.93236001     Total=      2.15349526
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90502383      -0.47018941      -0.32130556      -0.24905564
- Fermi Energy [eV] :   -6.777149
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231836823
-  Hartree energy:                                                  17.9730778786
-  Exchange-correlation energy:                                     -4.1277477444
-  Coulomb (electron-electron) energy:                              17.5480979949
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034645    0.263465   -0.125768
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.088753    0.679075   -0.322769
-     1       1          gth_ppl      0.017097   -0.131492    0.062229
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016972    0.130635   -0.061765
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.186528    1.409837   -0.673208
-     1       1         rho_elec      0.309753   -2.348352    1.122993
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.000049    0.003169    0.001712
-
-     2       2          overlap     -0.045731   -0.216103   -0.095087
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.132433   -0.576570   -0.281628
-     2       2          gth_ppl      0.024332    0.109913    0.051232
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.025206   -0.110560   -0.053479
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.018336   -0.074009   -0.037263
-     2       2         rho_elec      0.196887    0.866715    0.417427
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000487   -0.000613    0.001202
-
-     3       2          overlap      0.080376   -0.047362    0.220855
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.221187   -0.102506    0.604397
-     3       2          gth_ppl     -0.041429    0.021578   -0.113462
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042178   -0.020075    0.115244
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028966   -0.011229    0.078126
-     3       2         rho_elec     -0.331078    0.159122   -0.905272
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000200   -0.000472   -0.000111
-
-  Sum of total                      -0.000336    0.002084    0.002803
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164376683342120
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00048746     0.00061315    -0.00120248
-      3      2      H          -0.00019989     0.00047191     0.00011138
- SUM OF ATOMIC FORCES           0.00028757     0.00108506    -0.00109110     0.00156543
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      4
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231864155
-  Hartree energy:                                                  17.9730763771
-  Exchange-correlation energy:                                     -4.1277489732
-  Coulomb (electron-electron) energy:                              17.5481105684
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00015035       -17.1643766806 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-
-  Core Hamiltonian energy:                                         12.8231571133
-  Hartree energy:                                                  17.9730873888
-  Exchange-correlation energy:                                     -4.1277466455
-  Coulomb (electron-electron) energy:                              17.5480944916
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00000948       -17.1643926433 -1.60E-05
-
-  *** SCF run converged in     2 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999996804       -0.0000003196
-  Total charge density on r-space grids:       -0.0000019718
-  Total charge density g-space grids:          -0.0000019718
-
-  Overlap energy of the core charge distribution:               0.00000004598490
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82315711332945
-  Hartree energy:                                              17.97308738875926
-  Exchange-correlation energy:                                 -4.12774664546193
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54809449161336
-
-  Total energy:                                               -17.16439264330315
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.628458                 -0.628458
-       2     H        2          0.685668                  0.314332
-       3     H        2          0.685874                  0.314126
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67791014116608
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476216                 -0.476216
-       2     H        2          0.762376                  0.237624
-       3     H        2          0.761408                  0.238592
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.704503
-     2  H     0.352467
-     3  H     0.352035
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25428371 Y=    1.92446736 Z=   -0.93235324     Total=      2.15348958
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90502453      -0.47019002      -0.32130569      -0.24905630
- Fermi Energy [eV] :   -6.777167
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164392643303152
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016529       -0.0000016529
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019862
-  Total charge density g-space grids:          -0.0000019862
-
-
-  Core Hamiltonian energy:                                         12.8226535963
-  Hartree energy:                                                  17.9734079577
-  Exchange-correlation energy:                                     -4.1275621685
-  Coulomb (electron-electron) energy:                              17.5469446813
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1577E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00979991       -17.1643911150 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016538       -0.0000016538
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019871
-  Total charge density g-space grids:          -0.0000019871
-
-
-  Core Hamiltonian energy:                                         12.8206506512
-  Hartree energy:                                                  17.9741682741
-  Exchange-correlation energy:                                     -4.1274150557
-  Coulomb (electron-electron) energy:                              17.5460648647
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1575E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00049919       -17.1654866309 -1.10E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016552       -0.0000016552
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019885
-  Total charge density g-space grids:          -0.0000019885
-
-
-  Core Hamiltonian energy:                                         12.8223726094
-  Hartree energy:                                                  17.9733859331
-  Exchange-correlation energy:                                     -4.1275404497
-  Coulomb (electron-electron) energy:                              17.5467328451
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1574E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00034571       -17.1646724077  8.14E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016550       -0.0000016550
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019883
-  Total charge density g-space grids:          -0.0000019883
-
-
-  Core Hamiltonian energy:                                         12.8208765988
-  Hartree energy:                                                  17.9739396012
-  Exchange-correlation energy:                                     -4.1274384407
-  Coulomb (electron-electron) energy:                              17.5461539502
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1574E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00024874       -17.1655127411 -8.40E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016550       -0.0000016550
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019883
-  Total charge density g-space grids:          -0.0000019883
-
-
-  Core Hamiltonian energy:                                         12.8220297671
-  Hartree energy:                                                  17.9739270321
-  Exchange-correlation energy:                                     -4.1274391139
-  Coulomb (electron-electron) energy:                              17.5461547753
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001016       -17.1643728152  1.14E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016550       -0.0000016550
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019883
-  Total charge density g-space grids:          -0.0000019883
-
-
-  Core Hamiltonian energy:                                         12.8220107996
-  Hartree energy:                                                  17.9739235841
-  Exchange-correlation energy:                                     -4.1274387869
-  Coulomb (electron-electron) energy:                              17.5461506310
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1574E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000259       -17.1643949037 -2.21E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016550       -0.0000016550
-  Core density on regular grids:                7.9999996667       -0.0000003333
-  Total charge density on r-space grids:       -0.0000019883
-  Total charge density g-space grids:          -0.0000019883
-
-  Overlap energy of the core charge distribution:               0.00000004539466
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82201079961866
-  Hartree energy:                                              17.97392358413815
-  Exchange-correlation energy:                                 -4.12743878691971
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54615063098563
-
-  Total energy:                                               -17.16439490368307
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627951                 -0.627951
-       2     H        2          0.685976                  0.314024
-       3     H        2          0.686073                  0.313927
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67612694747589
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476494                 -0.476494
-       2     H        2          0.761835                  0.238165
-       3     H        2          0.761671                  0.238329
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.703386
-     2  H     0.351744
-     3  H     0.351640
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25270094 Y=    1.92467631 Z=   -0.94203868     Total=      2.15770099
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90509163      -0.46967368      -0.32175174      -0.24909268
- Fermi Energy [eV] :   -6.778156
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164394903683075
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016604       -0.0000016604
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020414
-  Total charge density g-space grids:          -0.0000020414
-
-
-  Core Hamiltonian energy:                                         12.8196021985
-  Hartree energy:                                                  17.9756729302
-  Exchange-correlation energy:                                     -4.1268173177
-  Coulomb (electron-electron) energy:                              17.5421924508
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00371027       -17.1644326905 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016602       -0.0000016602
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020412
-  Total charge density g-space grids:          -0.0000020412
-
-
-  Core Hamiltonian energy:                                         12.8204482408
-  Hartree energy:                                                  17.9753432534
-  Exchange-correlation energy:                                     -4.1268768810
-  Coulomb (electron-electron) energy:                              17.5425637739
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00020933       -17.1639758883  4.57E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016598       -0.0000016598
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020409
-  Total charge density g-space grids:          -0.0000020409
-
-
-  Core Hamiltonian energy:                                         12.8196292960
-  Hartree energy:                                                  17.9756668710
-  Exchange-correlation energy:                                     -4.1268204584
-  Coulomb (electron-electron) energy:                              17.5422745227
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00011941       -17.1644147929 -4.39E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016599       -0.0000016599
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020409
-  Total charge density g-space grids:          -0.0000020409
-
-
-  Core Hamiltonian energy:                                         12.8201895172
-  Hartree energy:                                                  17.9754814892
-  Exchange-correlation energy:                                     -4.1268544420
-  Coulomb (electron-electron) energy:                              17.5424658044
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00007827       -17.1640739371  3.41E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016599       -0.0000016599
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020409
-  Total charge density g-space grids:          -0.0000020409
-
-
-  Core Hamiltonian energy:                                         12.8198144735
-  Hartree energy:                                                  17.9754863337
-  Exchange-correlation energy:                                     -4.1268539363
-  Coulomb (electron-electron) energy:                              17.5424639183
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000191       -17.1644436306 -3.70E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016599       -0.0000016599
-  Core density on regular grids:                7.9999996190       -0.0000003810
-  Total charge density on r-space grids:       -0.0000020409
-  Total charge density g-space grids:          -0.0000020409
-
-  Overlap energy of the core charge distribution:               0.00000004440458
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81981447354344
-  Hartree energy:                                              17.97548633372390
-  Exchange-correlation energy:                                 -4.12685393631833
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54246391831258
-
-  Total energy:                                               -17.16444363056124
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.627155                 -0.627155
-       2     H        2          0.686469                  0.313531
-       3     H        2          0.686376                  0.313624
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67291524190153
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476994                 -0.476994
-       2     H        2          0.760907                  0.239093
-       3     H        2          0.762099                  0.237901
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.701578
-     2  H     0.350563
-     3  H     0.351012
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.25019679 Y=    1.92490122 Z=   -0.95767118     Total=      2.16448082
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90516389      -0.46881553      -0.32246078      -0.24914590
- Fermi Energy [eV] :   -6.779605
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164443630561237
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016654       -0.0000016654
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021358
-  Total charge density g-space grids:          -0.0000021358
-
-
-  Core Hamiltonian energy:                                         12.8164634879
-  Hartree energy:                                                  17.9778452501
-  Exchange-correlation energy:                                     -4.1258663937
-  Coulomb (electron-electron) energy:                              17.5362183464
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00803057       -17.1644481588 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016662       -0.0000016662
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021366
-  Total charge density g-space grids:          -0.0000021366
-
-
-  Core Hamiltonian energy:                                         12.8139876553
-  Hartree energy:                                                  17.9787842377
-  Exchange-correlation energy:                                     -4.1256828856
-  Coulomb (electron-electron) energy:                              17.5351553696
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1568E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00049761       -17.1658014958 -1.35E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016675       -0.0000016675
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021379
-  Total charge density g-space grids:          -0.0000021379
-
-
-  Core Hamiltonian energy:                                         12.8159854375
-  Hartree energy:                                                  17.9781568873
-  Exchange-correlation energy:                                     -4.1257759159
-  Coulomb (electron-electron) energy:                              17.5356613406
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1568E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00033142       -17.1645240943  1.28E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016674       -0.0000016674
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021377
-  Total charge density g-space grids:          -0.0000021377
-
-
-  Core Hamiltonian energy:                                         12.8147258388
-  Hartree energy:                                                  17.9785707783
-  Exchange-correlation energy:                                     -4.1256977594
-  Coulomb (electron-electron) energy:                              17.5352158782
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1568E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00019375       -17.1652916455 -7.68E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016674       -0.0000016674
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021377
-  Total charge density g-space grids:          -0.0000021377
-
-
-  Core Hamiltonian energy:                                         12.8156045188
-  Hartree energy:                                                  17.9785595149
-  Exchange-correlation energy:                                     -4.1256979826
-  Coulomb (electron-electron) energy:                              17.5352137787
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1568E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00001080       -17.1644244520  8.67E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016674       -0.0000016674
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021377
-  Total charge density g-space grids:          -0.0000021377
-
-
-  Core Hamiltonian energy:                                         12.8155864579
-  Hartree energy:                                                  17.9785548791
-  Exchange-correlation energy:                                     -4.1256975685
-  Coulomb (electron-electron) energy:                              17.5352083495
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1568E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000248       -17.1644467347 -2.23E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016674       -0.0000016674
-  Core density on regular grids:                7.9999995296       -0.0000004704
-  Total charge density on r-space grids:       -0.0000021377
-  Total charge density g-space grids:          -0.0000021377
-
-  Overlap energy of the core charge distribution:               0.00000004276685
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81558645785388
-  Hartree energy:                                              17.97855487905793
-  Exchange-correlation energy:                                 -4.12569756846286
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53520834948520
-
-  Total energy:                                               -17.16444673469903
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625902                 -0.625902
-       2     H        2          0.687277                  0.312723
-       3     H        2          0.686821                  0.313179
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66687271075168
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477914                 -0.477914
-       2     H        2          0.759288                  0.240712
-       3     H        2          0.762798                  0.237202
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.698625
-     2  H     0.348596
-     3  H     0.350026
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24632863 Y=    1.92484249 Z=   -0.98290840     Total=      2.17527132
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90517263      -0.46736264      -0.32356458      -0.24920384
- Fermi Energy [eV] :   -6.781181
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164446734699034
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016747       -0.0000016747
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000021077
-  Total charge density g-space grids:          -0.0000021077
-
-
-  Core Hamiltonian energy:                                         12.8133798215
-  Hartree energy:                                                  17.9806639056
-  Exchange-correlation energy:                                     -4.1253824617
-  Coulomb (electron-electron) energy:                              17.5333264453
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1559E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.04610639       -17.1642292369 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016703       -0.0000016703
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000021034
-  Total charge density g-space grids:          -0.0000021034
-
-
-  Core Hamiltonian energy:                                         12.8264132381
-  Hartree energy:                                                  17.9756241603
-  Exchange-correlation energy:                                     -4.1263705953
-  Coulomb (electron-electron) energy:                              17.5391107699
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8588E+00          0.1570E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00278904       -17.1572236993  7.01E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016633       -0.0000016633
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020963
-  Total charge density g-space grids:          -0.0000020963
-
-
-  Core Hamiltonian energy:                                         12.8154129889
-  Hartree energy:                                                  17.9792731172
-  Exchange-correlation energy:                                     -4.1258291414
-  Coulomb (electron-electron) energy:                              17.5362034491
-        Maximum deviation from MO S-orthonormality                    0.9615E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00177151       -17.1640335377 -6.81E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016640       -0.0000016640
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020970
-  Total charge density g-space grids:          -0.0000020970
-
-
-  Core Hamiltonian energy:                                         12.8224753456
-  Hartree energy:                                                  17.9769348021
-  Exchange-correlation energy:                                     -4.1262697360
-  Coulomb (electron-electron) energy:                              17.5387115623
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00108280       -17.1597500906  4.28E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8175386483
-  Hartree energy:                                                  17.9769983181
-  Exchange-correlation energy:                                     -4.1262674997
-  Coulomb (electron-electron) energy:                              17.5387219660
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00005700       -17.1646210357 -4.87E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8176350940
-  Hartree energy:                                                  17.9770234889
-  Exchange-correlation energy:                                     -4.1262686747
-  Coulomb (electron-electron) energy:                              17.5387492988
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001423       -17.1645005942  1.20E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8176605374
-  Hartree energy:                                                  17.9770323612
-  Exchange-correlation energy:                                     -4.1262693499
-  Coulomb (electron-electron) energy:                              17.5387686056
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000338       -17.1644669537  3.36E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-  Overlap energy of the core charge distribution:               0.00000004353221
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81766053739064
-  Hartree energy:                                              17.97703236120426
-  Exchange-correlation energy:                                 -4.12626934990444
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53876860564427
-
-  Total energy:                                               -17.16446695369218
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626487                 -0.626487
-       2     H        2          0.686895                  0.313105
-       3     H        2          0.686618                  0.313382
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66982274615331
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477470                 -0.477470
-       2     H        2          0.760060                  0.239940
-       3     H        2          0.762470                  0.237530
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700015
-     2  H     0.349530
-     3  H     0.350483
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24810235 Y=    1.92496390 Z=   -0.97113166     Total=      2.17028512
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518771      -0.46805341      -0.32305949      -0.24918420
- Fermi Energy [eV] :   -6.780647
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164466953692177
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016517       -0.0000016517
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020847
-  Total charge density g-space grids:          -0.0000020847
-
-
-  Core Hamiltonian energy:                                         12.8231064431
-  Hartree energy:                                                  17.9728915383
-  Exchange-correlation energy:                                     -4.1272532079
-  Coulomb (electron-electron) energy:                              17.5447254322
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1587E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.05345275       -17.1641457289 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016568       -0.0000016568
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020898
-  Total charge density g-space grids:          -0.0000020898
-
-
-  Core Hamiltonian energy:                                         12.8083556653
-  Hartree energy:                                                  17.9783918683
-  Exchange-correlation energy:                                     -4.1261824355
-  Coulomb (electron-electron) energy:                              17.5385160979
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1570E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00308584       -17.1723254042 -8.18E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016651       -0.0000016651
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020981
-  Total charge density g-space grids:          -0.0000020981
-
-
-  Core Hamiltonian energy:                                         12.8200596693
-  Hartree energy:                                                  17.9742646124
-  Exchange-correlation energy:                                     -4.1268149824
-  Coulomb (electron-electron) energy:                              17.5419610079
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00216252       -17.1653812031  6.94E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016643       -0.0000016643
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020973
-  Total charge density g-space grids:          -0.0000020973
-
-
-  Core Hamiltonian energy:                                         12.8117255597
-  Hartree energy:                                                  17.9771548229
-  Exchange-correlation energy:                                     -4.1262741492
-  Coulomb (electron-electron) energy:                              17.5388830881
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00133505       -17.1702842690 -4.90E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8178228506
-  Hartree energy:                                                  17.9770811394
-  Exchange-correlation energy:                                     -4.1262760921
-  Coulomb (electron-electron) energy:                              17.5388762811
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00007001       -17.1642626046  6.02E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8177045585
-  Hartree energy:                                                  17.9770542784
-  Exchange-correlation energy:                                     -4.1262731695
-  Coulomb (electron-electron) energy:                              17.5388438157
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001507       -17.1644048349 -1.42E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8176770838
-  Hartree energy:                                                  17.9770446614
-  Exchange-correlation energy:                                     -4.1262713031
-  Coulomb (electron-electron) energy:                              17.5388218410
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000399       -17.1644400604 -3.52E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-  Overlap energy of the core charge distribution:               0.00000004353221
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81767708379763
-  Hartree energy:                                              17.97704466136170
-  Exchange-correlation energy:                                 -4.12627130314211
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53882184097849
-
-  Total energy:                                               -17.16444006036541
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626477                 -0.626477
-       2     H        2          0.686902                  0.313098
-       3     H        2          0.686621                  0.313379
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66982495192762
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477465                 -0.477465
-       2     H        2          0.760064                  0.239936
-       3     H        2          0.762471                  0.237529
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699997
-     2  H     0.349514
-     3  H     0.350481
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24811128 Y=    1.92489429 Z=   -0.97114603     Total=      2.17023083
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518170      -0.46804739      -0.32305203      -0.24917733
- Fermi Energy [eV] :   -6.780460
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016641       -0.0000016641
-  Core density on regular grids:                7.9999995670       -0.0000004330
-  Total charge density on r-space grids:       -0.0000020971
-  Total charge density g-space grids:          -0.0000020971
-
-
-  Core Hamiltonian energy:                                         12.8176700590
-  Hartree energy:                                                  17.9770364180
-  Exchange-correlation energy:                                     -4.1262694710
-  Coulomb (electron-electron) energy:                              17.5387921831
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034758    0.262783   -0.133507
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.090784    0.676273   -0.347031
-     1       1          gth_ppl      0.017702   -0.129967    0.067308
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017446    0.127807   -0.066265
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184606    1.398361   -0.706797
-     1       1         rho_elec      0.308164   -2.337636    1.184601
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.001728   -0.002379   -0.001692
-
-     2       2          overlap     -0.048879   -0.216645   -0.086771
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.140477   -0.576323   -0.257412
-     2       2          gth_ppl      0.025656    0.108954    0.046366
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026440   -0.108735   -0.048386
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019511   -0.067653   -0.031771
-     2       2         rho_elec      0.208968    0.865521    0.381407
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000683    0.005119    0.003433
-
-     3       2          overlap      0.083637   -0.046138    0.220278
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.231261   -0.099950    0.604443
-     3       2          gth_ppl     -0.043358    0.021013   -0.113674
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043886   -0.019072    0.114652
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030388   -0.010771    0.081032
-     3       2         rho_elec     -0.345620    0.154535   -0.904140
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000194   -0.000383    0.002591
-
-  Sum of total                      -0.002218    0.002357    0.004332
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164453496303821
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00068339    -0.00511890    -0.00343288
-      3      2      H          -0.00019409     0.00038313    -0.00259129
- SUM OF ATOMIC FORCES           0.00048929    -0.00473577    -0.00602417     0.00767838
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016708       -0.0000016708
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021247
-  Total charge density g-space grids:          -0.0000021247
-
-
-  Core Hamiltonian energy:                                         12.8143938426
-  Hartree energy:                                                  17.9796391163
-  Exchange-correlation energy:                                     -4.1255426496
-  Coulomb (electron-electron) energy:                              17.5342790053
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1563E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.02306686       -17.1644001934 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016687       -0.0000016687
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021227
-  Total charge density g-space grids:          -0.0000021227
-
-
-  Core Hamiltonian energy:                                         12.8211574285
-  Hartree energy:                                                  17.9770414628
-  Exchange-correlation energy:                                     -4.1260486715
-  Coulomb (electron-electron) energy:                              17.5372421537
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00141461       -17.1607402829  3.66E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016652       -0.0000016652
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021192
-  Total charge density g-space grids:          -0.0000021192
-
-
-  Core Hamiltonian energy:                                         12.8154669726
-  Hartree energy:                                                  17.9788642271
-  Exchange-correlation energy:                                     -4.1257751684
-  Coulomb (electron-electron) energy:                              17.5357768176
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1569E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00085000       -17.1643344714 -3.59E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021196
-  Total charge density g-space grids:          -0.0000021196
-
-
-  Core Hamiltonian energy:                                         12.8189845683
-  Hartree energy:                                                  17.9777259386
-  Exchange-correlation energy:                                     -4.1259901123
-  Coulomb (electron-electron) energy:                              17.5369995133
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00052483       -17.1621701082  2.16E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021196
-  Total charge density g-space grids:          -0.0000021196
-
-
-  Core Hamiltonian energy:                                         12.8165856278
-  Hartree energy:                                                  17.9777572697
-  Exchange-correlation energy:                                     -4.1259892132
-  Coulomb (electron-electron) energy:                              17.5370057587
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00002522       -17.1645368184 -2.37E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021196
-  Total charge density g-space grids:          -0.0000021196
-
-
-  Core Hamiltonian energy:                                         12.8166314880
-  Hartree energy:                                                  17.9777693375
-  Exchange-correlation energy:                                     -4.1259898183
-  Coulomb (electron-electron) energy:                              17.5370188604
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000725       -17.1644794955  5.73E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021196
-  Total charge density g-space grids:          -0.0000021196
-
-  Overlap energy of the core charge distribution:               0.00000004314905
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81663148803714
-  Hartree energy:                                              17.97776933753804
-  Exchange-correlation energy:                                 -4.12598981830942
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53701886036188
-
-  Total energy:                                               -17.16447949550003
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626194                 -0.626194
-       2     H        2          0.687085                  0.312915
-       3     H        2          0.686721                  0.313279
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66837162978287
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477689                 -0.477689
-       2     H        2          0.759677                  0.240323
-       3     H        2          0.762634                  0.237366
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699324
-     2  H     0.349068
-     3  H     0.350255
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24720777 Y=    1.92493065 Z=   -0.97702077     Total=      2.17279527
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518511      -0.46771154      -0.32331536      -0.24919654
- Fermi Energy [eV] :   -6.780983
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995460       -0.0000004540
-  Total charge density on r-space grids:       -0.0000021196
-  Total charge density g-space grids:          -0.0000021196
-
-
-  Core Hamiltonian energy:                                         12.8166437161
-  Hartree energy:                                                  17.9777801904
-  Exchange-correlation energy:                                     -4.1259898794
-  Coulomb (electron-electron) energy:                              17.5370393364
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034793    0.262606   -0.134676
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091165    0.675585   -0.350703
-     1       1          gth_ppl      0.017812   -0.129674    0.068072
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017537    0.127316   -0.066938
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184409    1.396448   -0.711884
-     1       1         rho_elec      0.308072   -2.335582    1.193923
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002020   -0.003300   -0.002206
-
-     2       2          overlap     -0.049337   -0.216661   -0.085502
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.141620   -0.576044   -0.253704
-     2       2          gth_ppl      0.025837    0.108752    0.045623
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026604   -0.108399   -0.047610
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019545   -0.066638   -0.031197
-     2       2         rho_elec      0.210687    0.864993    0.375903
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000582    0.006002    0.003513
-
-     3       2          overlap      0.084130   -0.045944    0.220179
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.232784   -0.099542    0.604407
-     3       2          gth_ppl     -0.043649    0.020922   -0.113695
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044142   -0.018917    0.114547
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030601   -0.010700    0.081430
-     3       2         rho_elec     -0.347815    0.153806   -0.903897
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000193   -0.000375    0.002972
-
-  Sum of total                      -0.002409    0.002327    0.004278
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164456475671784
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00058204    -0.00600198    -0.00351264
-      3      2      H          -0.00019302     0.00037491    -0.00297151
- SUM OF ATOMIC FORCES           0.00038901    -0.00562707    -0.00648415     0.00859415
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016665       -0.0000016665
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021219
-  Total charge density g-space grids:          -0.0000021219
-
-
-  Core Hamiltonian energy:                                         12.8161123526
-  Hartree energy:                                                  17.9781945225
-  Exchange-correlation energy:                                     -4.1258720611
-  Coulomb (electron-electron) energy:                              17.5363159668
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1568E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00288281       -17.1644556888 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016663       -0.0000016663
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021217
-  Total charge density g-space grids:          -0.0000021217
-
-
-  Core Hamiltonian energy:                                         12.8169588515
-  Hartree energy:                                                  17.9778700159
-  Exchange-correlation energy:                                     -4.1259336229
-  Coulomb (electron-electron) energy:                              17.5366706262
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00018033       -17.1639952584  4.60E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8162811249
-  Hartree energy:                                                  17.9780793458
-  Exchange-correlation energy:                                     -4.1259008269
-  Coulomb (electron-electron) energy:                              17.5364901918
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00012228       -17.1644308590 -4.36E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8167132158
-  Hartree energy:                                                  17.9779369563
-  Exchange-correlation energy:                                     -4.1259274977
-  Coulomb (electron-electron) energy:                              17.5366423926
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00006691       -17.1641678286  2.63E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164115598
-  Hartree energy:                                                  17.9779404968
-  Exchange-correlation energy:                                     -4.1259273632
-  Coulomb (electron-electron) energy:                              17.5366426836
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000436       -17.1644658094 -2.98E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-  Overlap energy of the core charge distribution:               0.00000004306565
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81641155982479
-  Hartree energy:                                              17.97794049683463
-  Exchange-correlation energy:                                 -4.12592736318190
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53664268364599
-
-  Total energy:                                               -17.16446580937167
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626128                 -0.626128
-       2     H        2          0.687128                  0.312872
-       3     H        2          0.686744                  0.313256
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66805073792539
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477736                 -0.477736
-       2     H        2          0.759594                  0.240406
-       3     H        2          0.762670                  0.237330
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699168
-     2  H     0.348962
-     3  H     0.350204
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24701596 Y=    1.92489853 Z=   -0.97830506     Total=      2.17332281
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518180      -0.46763464      -0.32336833      -0.24919685
- Fermi Energy [eV] :   -6.780991
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164173855
-  Hartree energy:                                                  17.9779439096
-  Exchange-correlation energy:                                     -4.1259273537
-  Coulomb (electron-electron) energy:                              17.5366457413
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034801    0.262564   -0.134930
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091250    0.675428   -0.351501
-     1       1          gth_ppl      0.017837   -0.129608    0.068239
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017558    0.127206   -0.067084
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184367    1.396025   -0.712990
-     1       1         rho_elec      0.308054   -2.335118    1.195950
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002084   -0.003503   -0.002316
-
-     2       2          overlap     -0.049435   -0.216662   -0.085226
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.141866   -0.575975   -0.252896
-     2       2          gth_ppl      0.025876    0.108706    0.045461
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026639   -0.108323   -0.047440
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019547   -0.066418   -0.031083
-     2       2         rho_elec      0.211056    0.864867    0.374704
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000555    0.006194    0.003519
-
-     3       2          overlap      0.084236   -0.045902    0.220155
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.233115   -0.099453    0.604397
-     3       2          gth_ppl     -0.043713    0.020903   -0.113699
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044197   -0.018883    0.114524
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030648   -0.010686    0.081515
-     3       2         rho_elec     -0.348291    0.153649   -0.903841
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000193   -0.000373    0.003052
-
-  Sum of total                      -0.002446    0.002317    0.004255
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164456561476236
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00055504    -0.00619370    -0.00351925
-      3      2      H          -0.00019301     0.00037316    -0.00305227
- SUM OF ATOMIC FORCES           0.00036203    -0.00582054    -0.00657152     0.00878605
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016648       -0.0000016648
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021188
-  Total charge density g-space grids:          -0.0000021188
-
-
-  Core Hamiltonian energy:                                         12.8169810488
-  Hartree energy:                                                  17.9774944217
-  Exchange-correlation energy:                                     -4.1260392210
-  Coulomb (electron-electron) energy:                              17.5373280558
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00466504       -17.1644542533 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016652       -0.0000016652
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021191
-  Total charge density g-space grids:          -0.0000021191
-
-
-  Core Hamiltonian energy:                                         12.8156202362
-  Hartree energy:                                                  17.9780134090
-  Exchange-correlation energy:                                     -4.1259395590
-  Coulomb (electron-electron) energy:                              17.5367491608
-        Maximum deviation from MO S-orthonormality                    0.3331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00028515       -17.1651964166 -7.42E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021198
-  Total charge density g-space grids:          -0.0000021198
-
-
-  Core Hamiltonian energy:                                         12.8167293871
-  Hartree energy:                                                  17.9776603171
-  Exchange-correlation energy:                                     -4.1259940081
-  Coulomb (electron-electron) energy:                              17.5370446406
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1569E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00018387       -17.1644948068  7.02E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016658       -0.0000016658
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021198
-  Total charge density g-space grids:          -0.0000021198
-
-
-  Core Hamiltonian energy:                                         12.8160227529
-  Hartree energy:                                                  17.9778925017
-  Exchange-correlation energy:                                     -4.1259503902
-  Coulomb (electron-electron) energy:                              17.5367961481
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00010781       -17.1649256383 -4.31E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016658       -0.0000016658
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021197
-  Total charge density g-space grids:          -0.0000021197
-
-
-  Core Hamiltonian energy:                                         12.8165130167
-  Hartree energy:                                                  17.9778866240
-  Exchange-correlation energy:                                     -4.1259505317
-  Coulomb (electron-electron) energy:                              17.5367951843
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000588       -17.1644413939  4.84E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016658       -0.0000016658
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021197
-  Total charge density g-space grids:          -0.0000021197
-
-  Overlap energy of the core charge distribution:               0.00000004309544
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81651301667754
-  Hartree energy:                                              17.97788662396698
-  Exchange-correlation energy:                                 -4.12595053173749
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53679518428375
-
-  Total energy:                                               -17.16444139391236
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626151                 -0.626151
-       2     H        2          0.687114                  0.312886
-       3     H        2          0.686736                  0.313264
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66817165962236
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477719                 -0.477719
-       2     H        2          0.759625                  0.240375
-       3     H        2          0.762657                  0.237343
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699219
-     2  H     0.348995
-     3  H     0.350222
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24708916 Y=    1.92489024 Z=   -0.97785394     Total=      2.17312075
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518107      -0.46766014      -0.32334691      -0.24919454
- Fermi Energy [eV] :   -6.780928
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016658       -0.0000016658
-  Core density on regular grids:                7.9999995461       -0.0000004539
-  Total charge density on r-space grids:       -0.0000021197
-  Total charge density g-space grids:          -0.0000021197
-
-
-  Core Hamiltonian energy:                                         12.8165038936
-  Hartree energy:                                                  17.9778805752
-  Exchange-correlation energy:                                     -4.1259505212
-  Coulomb (electron-electron) energy:                              17.5367903907
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034798    0.262579   -0.134838
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091219    0.675485   -0.351215
-     1       1          gth_ppl      0.017828   -0.129632    0.068179
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017551    0.127245   -0.067032
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184385    1.396172   -0.712598
-     1       1         rho_elec      0.308064   -2.335281    1.195228
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002061   -0.003431   -0.002276
-
-     2       2          overlap     -0.049400   -0.216662   -0.085325
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.141778   -0.576000   -0.253186
-     2       2          gth_ppl      0.025862    0.108722    0.045518
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026627   -0.108350   -0.047501
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019546   -0.066497   -0.031123
-     2       2         rho_elec      0.210924    0.864912    0.375133
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000565    0.006125    0.003517
-
-     3       2          overlap      0.084198   -0.045917    0.220163
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.232996   -0.099485    0.604400
-     3       2          gth_ppl     -0.043690    0.020910   -0.113698
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044177   -0.018895    0.114533
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030631   -0.010692    0.081484
-     3       2         rho_elec     -0.348120    0.153707   -0.903861
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000193   -0.000374    0.003023
-
-  Sum of total                      -0.002433    0.002321    0.004264
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164456555343321
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00056496    -0.00612491    -0.00351735
-      3      2      H          -0.00019277     0.00037367    -0.00302267
- SUM OF ATOMIC FORCES           0.00037219    -0.00575125    -0.00654002     0.00871706
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- --------  Informations at step =     4 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1644565615
-  Real energy change         =        -0.0000798781
-  Decrease in energy         =                  YES
-  Used time                  =               48.883
-
-  Convergence check :
-  Max. step size             =         0.0613507578
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0284870415
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0013037662
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0006053787
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021212
-  Total charge density g-space grids:          -0.0000021212
-
-
-  Core Hamiltonian energy:                                         12.8164559120
-  Hartree energy:                                                  17.9779132241
-  Exchange-correlation energy:                                     -4.1259351867
-  Coulomb (electron-electron) energy:                              17.5366929517
-        Maximum deviation from MO S-orthonormality                    0.2254E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00027241       -17.1644565534 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8163485531
-  Hartree energy:                                                  17.9779537944
-  Exchange-correlation energy:                                     -4.1259270364
-  Coulomb (electron-electron) energy:                              17.5366455763
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00002168       -17.1645151917 -5.86E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164369020
-  Hartree energy:                                                  17.9779300068
-  Exchange-correlation energy:                                     -4.1259302293
-  Coulomb (electron-electron) energy:                              17.5366626023
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00001219       -17.1644538234  6.14E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8163914764
-  Hartree energy:                                                  17.9779434797
-  Exchange-correlation energy:                                     -4.1259276129
-  Coulomb (electron-electron) energy:                              17.5366476939
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00000672       -17.1644831596 -2.93E-05
-
-  *** SCF run converged in     4 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-  Overlap energy of the core charge distribution:               0.00000004306565
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81639147636194
-  Hartree energy:                                              17.97794347971309
-  Exchange-correlation energy:                                 -4.12592761285146
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53664769393860
-
-  Total energy:                                               -17.16448315962563
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_4.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626128                 -0.626128
-       2     H        2          0.687128                  0.312872
-       3     H        2          0.686744                  0.313256
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66805408810110
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477736                 -0.477736
-       2     H        2          0.759594                  0.240406
-       3     H        2          0.762670                  0.237330
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699167
-     2  H     0.348961
-     3  H     0.350204
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24701672 Y=    1.92489506 Z=   -0.97830683     Total=      2.17332062
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518122      -0.46763405      -0.32336764      -0.24919624
- Fermi Energy [eV] :   -6.780975
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164202739
-  Hartree energy:                                                  17.9779414728
-  Exchange-correlation energy:                                     -4.1259278053
-  Coulomb (electron-electron) energy:                              17.5366481588
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034801    0.262564   -0.134929
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091250    0.675428   -0.351500
-     1       1          gth_ppl      0.017837   -0.129608    0.068239
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017558    0.127206   -0.067084
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184367    1.396024   -0.712991
-     1       1         rho_elec      0.308054   -2.335118    1.195951
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002084   -0.003504   -0.002316
-
-     2       2          overlap     -0.049435   -0.216662   -0.085226
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.141865   -0.575975   -0.252897
-     2       2          gth_ppl      0.025876    0.108706    0.045461
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026639   -0.108323   -0.047440
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019547   -0.066418   -0.031083
-     2       2         rho_elec      0.211056    0.864867    0.374704
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000555    0.006194    0.003519
-
-     3       2          overlap      0.084236   -0.045902    0.220155
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.233115   -0.099453    0.604397
-     3       2          gth_ppl     -0.043713    0.020903   -0.113699
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044197   -0.018883    0.114524
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030648   -0.010686    0.081515
-     3       2         rho_elec     -0.348291    0.153649   -0.903841
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000193   -0.000373    0.003052
-
-  Sum of total                      -0.002446    0.002317    0.004255
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164456561476662
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00055506    -0.00619370    -0.00351928
-      3      2      H          -0.00019295     0.00037312    -0.00305206
- SUM OF ATOMIC FORCES           0.00036211    -0.00582058    -0.00657134     0.00878594
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      5
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016664       -0.0000016664
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021217
-  Total charge density g-space grids:          -0.0000021217
-
-
-  Core Hamiltonian energy:                                         12.8162237798
-  Hartree energy:                                                  17.9781007717
-  Exchange-correlation energy:                                     -4.1258902507
-  Coulomb (electron-electron) energy:                              17.5364202894
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1568E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00184245       -17.1644562020 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016662       -0.0000016662
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021215
-  Total charge density g-space grids:          -0.0000021215
-
-
-  Core Hamiltonian energy:                                         12.8167840229
-  Hartree energy:                                                  17.9778871202
-  Exchange-correlation energy:                                     -4.1259317089
-  Coulomb (electron-electron) energy:                              17.5366613271
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00011743       -17.1641510686  3.05E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8163247135
-  Hartree energy:                                                  17.9780297271
-  Exchange-correlation energy:                                     -4.1259102737
-  Coulomb (electron-electron) energy:                              17.5365453793
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00007371       -17.1644463359 -2.95E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8166069158
-  Hartree energy:                                                  17.9779383635
-  Exchange-correlation energy:                                     -4.1259275309
-  Coulomb (electron-electron) energy:                              17.5366436639
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00004269       -17.1642727544  1.74E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164136676
-  Hartree energy:                                                  17.9779409120
-  Exchange-correlation energy:                                     -4.1259274508
-  Coulomb (electron-electron) energy:                              17.5366440014
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000251       -17.1644633740 -1.91E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-  Overlap energy of the core charge distribution:               0.00000004306565
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81641366763302
-  Hartree energy:                                              17.97794091201113
-  Exchange-correlation energy:                                 -4.12592745081550
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53664400137339
-
-  Total energy:                                               -17.16446337402054
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626128                 -0.626128
-       2     H        2          0.687128                  0.312872
-       3     H        2          0.686744                  0.313256
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66805104916895
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477736                 -0.477736
-       2     H        2          0.759594                  0.240406
-       3     H        2          0.762670                  0.237330
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699168
-     2  H     0.348962
-     3  H     0.350204
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24701631 Y=    1.92489803 Z=   -0.97830577     Total=      2.17332272
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518164      -0.46763448      -0.32336816      -0.24919670
- Fermi Energy [eV] :   -6.780987
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164463374020535
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016585       -0.0000016585
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023663
-  Total charge density g-space grids:          -0.0000023663
-
-
-  Core Hamiltonian energy:                                         12.8268200608
-  Hartree energy:                                                  17.9732055224
-  Exchange-correlation energy:                                     -4.1306369383
-  Coulomb (electron-electron) energy:                              17.5681679118
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8575E+00          0.1569E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.04880213       -17.1635018277 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023474
-  Total charge density g-space grids:          -0.0000023474
-
-
-  Core Hamiltonian energy:                                         12.8750165840
-  Hartree energy:                                                  17.9546964856
-  Exchange-correlation energy:                                     -4.1342035801
-  Coulomb (electron-electron) energy:                              17.5876937730
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8603E+00          0.1589E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00802888       -17.1373809831  2.61E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016117       -0.0000016117
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023195
-  Total charge density g-space grids:          -0.0000023195
-
-
-  Core Hamiltonian energy:                                         12.8399268290
-  Hartree energy:                                                  17.9609919318
-  Exchange-correlation energy:                                     -4.1334020995
-  Coulomb (electron-electron) energy:                              17.5824978868
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1587E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00542529       -17.1653738113 -2.80E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016128       -0.0000016128
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023206
-  Total charge density g-space grids:          -0.0000023206
-
-
-  Core Hamiltonian energy:                                         12.8554099573
-  Hartree energy:                                                  17.9566240303
-  Exchange-correlation energy:                                     -4.1342392466
-  Coulomb (electron-electron) energy:                              17.5873381395
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1585E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00251064       -17.1550957317  1.03E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016132       -0.0000016132
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023210
-  Total charge density g-space grids:          -0.0000023210
-
-
-  Core Hamiltonian energy:                                         12.8458484377
-  Hartree energy:                                                  17.9568728126
-  Exchange-correlation energy:                                     -4.1342209594
-  Coulomb (electron-electron) energy:                              17.5872944339
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1586E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00022327       -17.1643901817 -9.29E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016132       -0.0000016132
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023210
-  Total charge density g-space grids:          -0.0000023210
-
-
-  Core Hamiltonian energy:                                         12.8462647098
-  Hartree energy:                                                  17.9569427817
-  Exchange-correlation energy:                                     -4.1342290029
-  Coulomb (electron-electron) energy:                              17.5874080287
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1586E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00006044       -17.1639119840  4.78E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016133       -0.0000016133
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023210
-  Total charge density g-space grids:          -0.0000023210
-
-
-  Core Hamiltonian energy:                                         12.8463396064
-  Hartree energy:                                                  17.9569642557
-  Exchange-correlation energy:                                     -4.1342309697
-  Coulomb (electron-electron) energy:                              17.5874663781
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1586E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001955       -17.1638175802  9.44E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016133       -0.0000016133
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023211
-  Total charge density g-space grids:          -0.0000023211
-
-
-  Core Hamiltonian energy:                                         12.8463489972
-  Hartree energy:                                                  17.9569683750
-  Exchange-correlation energy:                                     -4.1342320713
-  Coulomb (electron-electron) energy:                              17.5875015266
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1586E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000905       -17.1638051718  1.24E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016133       -0.0000016133
-  Core density on regular grids:                7.9999992922       -0.0000007078
-  Total charge density on r-space grids:       -0.0000023211
-  Total charge density g-space grids:          -0.0000023211
-
-  Overlap energy of the core charge distribution:               0.00000007327724
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.84634899716314
-  Hartree energy:                                              17.95696837501290
-  Exchange-correlation energy:                                 -4.13423207132300
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.58750152661879
-
-  Total energy:                                               -17.16380517178456
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625221                 -0.625221
-       2     H        2          0.686198                  0.313802
-       3     H        2          0.688581                  0.311419
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.552                         -0.552
-      2       H      2       1.000          0.728                          0.272
-      3       H      2       1.000          0.720                          0.280
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.70490246828791
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.471866                 -0.471866
-       2     H        2          0.772756                  0.227244
-       3     H        2          0.755378                  0.244622
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.703352
-     2  H     0.355241
-     3  H     0.348109
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.23439101 Y=    1.90033347 Z=   -1.01536999     Total=      2.16729847
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90915291      -0.47050696      -0.32393019      -0.24998703
- Fermi Energy [eV] :   -6.802493
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.163805171784556
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015234       -0.0000015234
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000016343
-  Total charge density g-space grids:          -0.0000016343
-
-
-  Core Hamiltonian energy:                                         12.8755230528
-  Hartree energy:                                                  17.9329901393
-  Exchange-correlation energy:                                     -4.1304572877
-  Coulomb (electron-electron) energy:                              17.5497703681
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8595E+00          0.1714E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.22922568       -17.1548345851 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016141       -0.0000016141
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000017250
-  Total charge density g-space grids:          -0.0000017250
-
-
-  Core Hamiltonian energy:                                         12.6417634921
-  Hartree energy:                                                  18.0198818390
-  Exchange-correlation energy:                                     -4.1137679208
-  Coulomb (electron-electron) energy:                              17.4579976241
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8466E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.03626234       -17.2850130793 -1.30E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017385       -0.0000017385
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018494
-  Total charge density g-space grids:          -0.0000018494
-
-
-  Core Hamiltonian energy:                                         12.8139310247
-  Hartree energy:                                                  17.9907204022
-  Exchange-correlation energy:                                     -4.1180168310
-  Coulomb (electron-electron) energy:                              17.4844452136
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8624E+00          0.1568E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.02428203       -17.1462558936  1.39E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017357       -0.0000017357
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018466
-  Total charge density g-space grids:          -0.0000018466
-
-
-  Core Hamiltonian energy:                                         12.7397954412
-  Hartree energy:                                                  18.0088290049
-  Exchange-correlation energy:                                     -4.1144606813
-  Coulomb (electron-electron) energy:                              17.4638280440
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8556E+00          0.1567E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01205951       -17.1987267248 -5.25E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017333       -0.0000017333
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018442
-  Total charge density g-space grids:          -0.0000018442
-
-
-  Core Hamiltonian energy:                                         12.7809033652
-  Hartree energy:                                                  18.0079567045
-  Exchange-correlation energy:                                     -4.1144984766
-  Coulomb (electron-electron) energy:                              17.4639309198
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8593E+00          0.1568E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00102089       -17.1585288965  4.02E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017332       -0.0000017332
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018441
-  Total charge density g-space grids:          -0.0000018441
-
-
-  Core Hamiltonian energy:                                         12.7791632908
-  Hartree energy:                                                  18.0075879852
-  Exchange-correlation energy:                                     -4.1144432364
-  Coulomb (electron-electron) energy:                              17.4634266439
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8592E+00          0.1568E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00025706       -17.1605824499 -2.05E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017331       -0.0000017331
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018440
-  Total charge density g-space grids:          -0.0000018440
-
-
-  Core Hamiltonian energy:                                         12.7787246220
-  Hartree energy:                                                  18.0074968154
-  Exchange-correlation energy:                                     -4.1144149039
-  Coulomb (electron-electron) energy:                              17.4631562724
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1568E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00006785       -17.1610839560 -5.02E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017330       -0.0000017330
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018440
-  Total charge density g-space grids:          -0.0000018440
-
-
-  Core Hamiltonian energy:                                         12.7786716202
-  Hartree energy:                                                  18.0074772846
-  Exchange-correlation energy:                                     -4.1143996825
-  Coulomb (electron-electron) energy:                              17.4630075512
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1568E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00003575       -17.1611412672 -5.73E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017330       -0.0000017330
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018439
-  Total charge density g-space grids:          -0.0000018439
-
-
-  Core Hamiltonian energy:                                         12.7786739637
-  Hartree energy:                                                  18.0074532411
-  Exchange-correlation energy:                                     -4.1143916981
-  Coulomb (electron-electron) energy:                              17.4629096557
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1568E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00002070       -17.1611549828 -1.37E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017330       -0.0000017330
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018439
-  Total charge density g-space grids:          -0.0000018439
-
-
-  Core Hamiltonian energy:                                         12.7786566187
-  Hartree energy:                                                  18.0074693374
-  Exchange-correlation energy:                                     -4.1143864906
-  Coulomb (electron-electron) energy:                              17.4628670676
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1568E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00001127       -17.1611510241  3.96E-06
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017330       -0.0000017330
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018439
-  Total charge density g-space grids:          -0.0000018439
-
-
-  Core Hamiltonian energy:                                         12.7786934165
-  Hartree energy:                                                  18.0074568487
-  Exchange-correlation energy:                                     -4.1143868262
-  Coulomb (electron-electron) energy:                              17.4628595715
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8591E+00          0.1568E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00000760       -17.1611270506  2.40E-05
-
-  *** SCF run converged in    11 steps ***
-
-
-  Electronic density on regular grids:         -8.0000017330       -0.0000017330
-  Core density on regular grids:                7.9999998891       -0.0000001109
-  Total charge density on r-space grids:       -0.0000018439
-  Total charge density g-space grids:          -0.0000018439
-
-  Overlap energy of the core charge distribution:               0.00000005637380
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.77869341648772
-  Hartree energy:                                              18.00745684866024
-  Exchange-correlation energy:                                 -4.11438682619877
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.46285957152453
-
-  Total energy:                                               -17.16112705059183
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625867                 -0.625867
-       2     H        2          0.690032                  0.309968
-       3     H        2          0.684101                  0.315899
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.557                         -0.557
-      2       H      2       1.000          0.714                          0.286
-      3       H      2       1.000          0.730                          0.270
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.62105617244209
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.483525                 -0.483525
-       2     H        2          0.741491                  0.258509
-       3     H        2          0.774983                  0.225017
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.693433
-     2  H     0.339306
-     3  H     0.354126
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.26720327 Y=    1.96308252 Z=   -0.92059290     Total=      2.18462396
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90050797      -0.46281342      -0.32251047      -0.24802131
- Fermi Energy [eV] :   -6.749003
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.161127050591833
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000020294       -0.0000020294
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000024848
-  Total charge density g-space grids:          -0.0000024848
-
-
-  Core Hamiltonian energy:                                         12.6730960173
-  Hartree energy:                                                  18.1114091250
-  Exchange-correlation energy:                                     -4.0961087474
-  Coulomb (electron-electron) energy:                              17.3692463004
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8509E+00          0.1740E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.35339945       -17.1444941079 -1.71E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000018768       -0.0000018768
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000023322
-  Total charge density g-space grids:          -0.0000023322
-
-
-  Core Hamiltonian energy:                                         13.0645848352
-  Hartree energy:                                                  17.9541313937
-  Exchange-correlation energy:                                     -4.1258269673
-  Coulomb (electron-electron) energy:                              17.5357525910
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8814E+00          0.1586E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.06585056       -16.9400012412  2.04E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016541       -0.0000016541
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021094
-  Total charge density g-space grids:          -0.0000021094
-
-
-  Core Hamiltonian energy:                                         12.7607430118
-  Hartree energy:                                                  18.0083972968
-  Exchange-correlation energy:                                     -4.1194648948
-  Coulomb (electron-electron) energy:                              17.4959961812
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8528E+00          0.1576E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.04480844       -17.1832150891 -2.43E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016615       -0.0000016615
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021168
-  Total charge density g-space grids:          -0.0000021168
-
-
-  Core Hamiltonian energy:                                         12.8873931523
-  Hartree energy:                                                  17.9748397041
-  Exchange-correlation energy:                                     -4.1260970878
-  Coulomb (electron-electron) energy:                              17.5346083463
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8647E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.02055971       -17.0967547342  8.65E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016655       -0.0000016655
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021208
-  Total charge density g-space grids:          -0.0000021208
-
-
-  Core Hamiltonian energy:                                         12.8121048371
-  Hartree energy:                                                  17.9768319844
-  Exchange-correlation energy:                                     -4.1259394023
-  Coulomb (electron-electron) energy:                              17.5344408078
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1569E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00184210       -17.1698930836 -7.31E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016656       -0.0000016656
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021209
-  Total charge density g-space grids:          -0.0000021209
-
-
-  Core Hamiltonian energy:                                         12.8154238991
-  Hartree energy:                                                  17.9776711855
-  Exchange-correlation energy:                                     -4.1259514888
-  Coulomb (electron-electron) energy:                              17.5354015250
-        Maximum deviation from MO S-orthonormality                    0.3553E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1569E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00059353       -17.1657469071  4.15E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016658       -0.0000016658
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021211
-  Total charge density g-space grids:          -0.0000021211
-
-
-  Core Hamiltonian energy:                                         12.8163811443
-  Hartree energy:                                                  17.9778657218
-  Exchange-correlation energy:                                     -4.1259479956
-  Coulomb (electron-electron) energy:                              17.5359551789
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00017722       -17.1645916324  1.16E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021212
-  Total charge density g-space grids:          -0.0000021212
-
-
-  Core Hamiltonian energy:                                         12.8164587481
-  Hartree energy:                                                  17.9779033150
-  Exchange-correlation energy:                                     -4.1259428205
-  Coulomb (electron-electron) energy:                              17.5362857001
-        Maximum deviation from MO S-orthonormality                    0.3553E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00007730       -17.1644712603  1.20E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016659       -0.0000016659
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021212
-  Total charge density g-space grids:          -0.0000021212
-
-
-  Core Hamiltonian energy:                                         12.8164362980
-  Hartree energy:                                                  17.9779521965
-  Exchange-correlation energy:                                     -4.1259324690
-  Coulomb (electron-electron) energy:                              17.5364872937
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00004234       -17.1644344774  3.68E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164652653
-  Hartree energy:                                                  17.9779243099
-  Exchange-correlation energy:                                     -4.1259327027
-  Coulomb (electron-electron) energy:                              17.5365834521
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00002259       -17.1644336304  8.47E-07
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8163984757
-  Hartree energy:                                                  17.9779448036
-  Exchange-correlation energy:                                     -4.1259284735
-  Coulomb (electron-electron) energy:                              17.5366028861
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00001311       -17.1644756971 -4.21E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164320500
-  Hartree energy:                                                  17.9779382831
-  Exchange-correlation energy:                                     -4.1259278567
-  Coulomb (electron-electron) energy:                              17.5366336920
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-    12 Pulay/Diag. 0.50E+00    0.6     0.00000748       -17.1644480265  2.77E-05
-
-  *** SCF run converged in    12 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-  Overlap energy of the core charge distribution:               0.00000004306565
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81643204995976
-  Hartree energy:                                              17.97793828310907
-  Exchange-correlation energy:                                 -4.12592785667626
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53663369198926
-
-  Total energy:                                               -17.16444802645662
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626129                 -0.626129
-       2     H        2          0.687127                  0.312873
-       3     H        2          0.686744                  0.313256
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.722                          0.278
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66804796637492
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477736                 -0.477736
-       2     H        2          0.759593                  0.240407
-       3     H        2          0.762670                  0.237330
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699168
-     2  H     0.348964
-     3  H     0.350203
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24701224 Y=    1.92490531 Z=   -0.97829742     Total=      2.17332496
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90518291      -0.46763579      -0.32336943      -0.24919798
- Fermi Energy [eV] :   -6.781022
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016660       -0.0000016660
-  Core density on regular grids:                7.9999995447       -0.0000004553
-  Total charge density on r-space grids:       -0.0000021213
-  Total charge density g-space grids:          -0.0000021213
-
-
-  Core Hamiltonian energy:                                         12.8164149731
-  Hartree energy:                                                  17.9779459736
-  Exchange-correlation energy:                                     -4.1259270054
-  Coulomb (electron-electron) energy:                              17.5366438559
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.034801    0.262565   -0.134930
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.091250    0.675428   -0.351501
-     1       1          gth_ppl      0.017837   -0.129608    0.068239
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.017558    0.127206   -0.067084
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.184367    1.396023   -0.712990
-     1       1         rho_elec      0.308055   -2.335117    1.195950
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.002085   -0.003503   -0.002317
-
-     2       2          overlap     -0.049435   -0.216662   -0.085226
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.141865   -0.575975   -0.252896
-     2       2          gth_ppl      0.025876    0.108706    0.045461
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.026639   -0.108323   -0.047440
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.019547   -0.066418   -0.031082
-     2       2         rho_elec      0.211056    0.864867    0.374704
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000555    0.006194    0.003519
-
-     3       2          overlap      0.084236   -0.045902    0.220156
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.233115   -0.099453    0.604397
-     3       2          gth_ppl     -0.043713    0.020903   -0.113699
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.044197   -0.018883    0.114524
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.030648   -0.010686    0.081515
-     3       2         rho_elec     -0.348292    0.153648   -0.903842
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000193   -0.000373    0.003053
-
-  Sum of total                      -0.002446    0.002317    0.004255
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164456561472825
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00055507    -0.00619368    -0.00351924
-      3      2      H          -0.00019323     0.00037324    -0.00305277
- SUM OF ATOMIC FORCES           0.00036184    -0.00582043    -0.00657201     0.00878633
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000013212       -0.0000013212
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000019374
-  Total charge density g-space grids:          -0.0000019374
-
-
-  Core Hamiltonian energy:                                         12.9465353399
-  Hartree energy:                                                  17.8845384020
-  Exchange-correlation energy:                                     -4.1488173023
-  Coulomb (electron-electron) energy:                              17.6595002972
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8566E+00          0.1950E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.36993739       -17.1506340541 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000014606       -0.0000014606
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000020768
-  Total charge density g-space grids:          -0.0000020768
-
-
-  Core Hamiltonian energy:                                         12.6908318502
-  Hartree energy:                                                  17.9762420121
-  Exchange-correlation energy:                                     -4.1305143783
-  Coulomb (electron-electron) energy:                              17.5617126675
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8449E+00          0.1564E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.04418118       -17.2963310097 -1.46E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016502       -0.0000016502
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022664
-  Total charge density g-space grids:          -0.0000022664
-
-
-  Core Hamiltonian energy:                                         12.8625060310
-  Hartree energy:                                                  17.9342160140
-  Exchange-correlation energy:                                     -4.1366367339
-  Coulomb (electron-electron) energy:                              17.6003777793
-        Maximum deviation from MO S-orthonormality                    0.1001E-14
-        Minimum/Maximum MO magnitude              0.8609E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.03502972       -17.1728051825  1.24E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016411       -0.0000016411
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022573
-  Total charge density g-space grids:          -0.0000022573
-
-
-  Core Hamiltonian energy:                                         12.7576068194
-  Hartree energy:                                                  17.9700484063
-  Exchange-correlation energy:                                     -4.1299527594
-  Coulomb (electron-electron) energy:                              17.5620456653
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8511E+00          0.1576E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.01877120       -17.2351880273 -6.24E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016380       -0.0000016380
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022542
-  Total charge density g-space grids:          -0.0000022542
-
-
-  Core Hamiltonian energy:                                         12.8347211040
-  Hartree energy:                                                  17.9681463550
-  Exchange-correlation energy:                                     -4.1301321638
-  Coulomb (electron-electron) energy:                              17.5629214709
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1575E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00165326       -17.1601551985  7.50E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016380       -0.0000016380
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022542
-  Total charge density g-space grids:          -0.0000022542
-
-
-  Core Hamiltonian energy:                                         12.8311218527
-  Hartree energy:                                                  17.9678379546
-  Exchange-correlation energy:                                     -4.1300463253
-  Coulomb (electron-electron) energy:                              17.5622787485
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00030792       -17.1639770117 -3.82E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016379       -0.0000016379
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022541
-  Total charge density g-space grids:          -0.0000022541
-
-
-  Core Hamiltonian energy:                                         12.8307710415
-  Hartree energy:                                                  17.9677306069
-  Exchange-correlation energy:                                     -4.1300102254
-  Coulomb (electron-electron) energy:                              17.5619765454
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00007868       -17.1643990707 -4.22E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016378       -0.0000016378
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307179796
-  Hartree energy:                                                  17.9677061546
-  Exchange-correlation energy:                                     -4.1299876184
-  Coulomb (electron-electron) energy:                              17.5617885970
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00005291       -17.1644539779 -5.49E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016378       -0.0000016378
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307182240
-  Hartree energy:                                                  17.9676848991
-  Exchange-correlation energy:                                     -4.1299747912
-  Coulomb (electron-electron) energy:                              17.5616648753
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00002962       -17.1644621617 -8.18E-06
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016377       -0.0000016377
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307095317
-  Hartree energy:                                                  17.9677016397
-  Exchange-correlation energy:                                     -4.1299672317
-  Coulomb (electron-electron) energy:                              17.5616063661
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00001452       -17.1644465539  1.56E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016377       -0.0000016377
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307518850
-  Hartree energy:                                                  17.9676831981
-  Exchange-correlation energy:                                     -4.1299686040
-  Coulomb (electron-electron) energy:                              17.5616071518
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00001079       -17.1644240145  2.25E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016377       -0.0000016377
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307176751
-  Hartree energy:                                                  17.9676892672
-  Exchange-correlation energy:                                     -4.1299659499
-  Coulomb (electron-electron) energy:                              17.5615865256
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1575E+01
-    12 Pulay/Diag. 0.50E+00    0.6     0.00000612       -17.1644495013 -2.55E-05
-
-  *** SCF run converged in    12 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016377       -0.0000016377
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-  Overlap energy of the core charge distribution:               0.00000005226004
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.83071767513982
-  Hartree energy:                                              17.96768926718102
-  Exchange-correlation energy:                                 -4.12996594992747
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.56158652562953
-
-  Total energy:                                               -17.16444950126144
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625795                 -0.625795
-       2     H        2          0.686560                  0.313440
-       3     H        2          0.687645                  0.312355
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.553                         -0.553
-      2       H      2       1.000          0.725                          0.275
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.68570514302130
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.475031                 -0.475031
-       2     H        2          0.765977                  0.234023
-       3     H        2          0.758993                  0.241007
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.701195
-     2  H     0.352064
-     3  H     0.349128
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24073068 Y=    1.91268600 Z=   -0.99672167     Total=      2.17020117
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90705727      -0.46907931      -0.32364234      -0.24958256
- Fermi Energy [eV] :   -6.791487
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016377       -0.0000016377
-  Core density on regular grids:                7.9999993838       -0.0000006162
-  Total charge density on r-space grids:       -0.0000022540
-  Total charge density g-space grids:          -0.0000022540
-
-
-  Core Hamiltonian energy:                                         12.8307317937
-  Hartree energy:                                                  17.9676858427
-  Exchange-correlation energy:                                     -4.1299656349
-  Coulomb (electron-electron) energy:                              17.5615800965
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.031531    0.267122   -0.132556
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.078185    0.695978   -0.335406
-     1       1          gth_ppl      0.014505   -0.135412    0.063444
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.014183    0.133420   -0.062218
-     1       1     core_overlap      0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.169673    1.406250   -0.704352
-     1       1         rho_elec      0.282756   -2.358335    1.180918
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.003689    0.009023    0.009829
-
-     2       2          overlap     -0.051656   -0.221714   -0.086333
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.150240   -0.598518   -0.260352
-     2       2          gth_ppl      0.027970    0.114997    0.047751
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.028888   -0.114920   -0.050073
-     2       2     core_overlap     -0.000000   -0.000001   -0.000000
-     2       2         rho_core     -0.024424   -0.085784   -0.038987
-     2       2         rho_elec      0.223233    0.897289    0.385161
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.004006   -0.008651   -0.002833
-
-     3       2          overlap      0.083188   -0.045408    0.218888
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.228425   -0.097459    0.595759
-     3       2          gth_ppl     -0.042475    0.020416   -0.111195
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043072   -0.018500    0.112291
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.027412   -0.008670    0.073525
-     3       2         rho_elec     -0.341786    0.150839   -0.892328
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.002164    0.001218   -0.003060
-
-  Sum of total                      -0.002482    0.001589    0.003936
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164438492138260
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00400623     0.00865120     0.00283278
-      3      2      H           0.00216433    -0.00121762     0.00306036
- SUM OF ATOMIC FORCES           0.00617056     0.00743358     0.00589315     0.01131650
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017606       -0.0000017606
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000022958
-  Total charge density g-space grids:          -0.0000022958
-
-
-  Core Hamiltonian energy:                                         12.7869103872
-  Hartree energy:                                                  18.0037738030
-  Exchange-correlation energy:                                     -4.1206726695
-  Coulomb (electron-electron) energy:                              17.5092010776
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1588E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.11385974       -17.1628789790 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000017136       -0.0000017136
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000022488
-  Total charge density g-space grids:          -0.0000022488
-
-
-  Core Hamiltonian energy:                                         12.8776867496
-  Hartree energy:                                                  17.9686645952
-  Exchange-correlation energy:                                     -4.1275290785
-  Coulomb (electron-electron) energy:                              17.5470045269
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8631E+00          0.1576E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.01604405       -17.1140682334  4.88E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016486       -0.0000016486
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021839
-  Total charge density g-space grids:          -0.0000021839
-
-
-  Core Hamiltonian energy:                                         12.8106467858
-  Hartree energy:                                                  17.9842185595
-  Exchange-correlation energy:                                     -4.1255516555
-  Coulomb (electron-electron) energy:                              17.5346639439
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8568E+00          0.1573E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.01257779       -17.1635768100 -4.95E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016515       -0.0000016515
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021868
-  Total charge density g-space grids:          -0.0000021868
-
-
-  Core Hamiltonian energy:                                         12.8472270735
-  Hartree energy:                                                  17.9724036528
-  Exchange-correlation energy:                                     -4.1277975682
-  Coulomb (electron-electron) energy:                              17.5476028309
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8603E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00646939       -17.1410573416  2.25E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016527       -0.0000016527
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021879
-  Total charge density g-space grids:          -0.0000021879
-
-
-  Core Hamiltonian energy:                                         12.8214623593
-  Hartree energy:                                                  17.9730491323
-  Exchange-correlation energy:                                     -4.1277379053
-  Coulomb (electron-electron) energy:                              17.5474106417
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00055978       -17.1661169134 -2.51E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016527       -0.0000016527
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021879
-  Total charge density g-space grids:          -0.0000021879
-
-
-  Core Hamiltonian energy:                                         12.8226008804
-  Hartree energy:                                                  17.9732341977
-  Exchange-correlation energy:                                     -4.1277497812
-  Coulomb (electron-electron) energy:                              17.5476565609
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00014433       -17.1648052030  1.31E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016527       -0.0000016527
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-
-  Core Hamiltonian energy:                                         12.8228057759
-  Hartree energy:                                                  17.9732826794
-  Exchange-correlation energy:                                     -4.1277514200
-  Coulomb (electron-electron) energy:                              17.5477839399
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00004555       -17.1645534645  2.52E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-
-  Core Hamiltonian energy:                                         12.8228279415
-  Hartree energy:                                                  17.9732927335
-  Exchange-correlation energy:                                     -4.1277520661
-  Coulomb (electron-electron) energy:                              17.5478608598
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00002064       -17.1645218909  3.16E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-
-  Core Hamiltonian energy:                                         12.8228249798
-  Hartree energy:                                                  17.9733033929
-  Exchange-correlation energy:                                     -4.1277505715
-  Coulomb (electron-electron) energy:                              17.5479104606
-        Maximum deviation from MO S-orthonormality                    0.3331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00001152       -17.1645126986  9.19E-06
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-
-  Core Hamiltonian energy:                                         12.8228301364
-  Hartree energy:                                                  17.9732961617
-  Exchange-correlation energy:                                     -4.1277512992
-  Coulomb (electron-electron) energy:                              17.5479343370
-        Maximum deviation from MO S-orthonormality                    0.6137E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00000553       -17.1645155009 -2.80E-06
-
-  *** SCF run converged in    10 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-  Overlap energy of the core charge distribution:               0.00000004613078
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82283013639048
-  Hartree energy:                                              17.97329616166833
-  Exchange-correlation energy:                                 -4.12775129917326
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54793433698621
-
-  Total energy:                                               -17.16451550089851
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626005                 -0.626005
-       2     H        2          0.686842                  0.313158
-       3     H        2          0.687154                  0.312846
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67594653690254
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476552                 -0.476552
-       2     H        2          0.762470                  0.237530
-       3     H        2          0.760978                  0.239022
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700083
-     2  H     0.350380
-     3  H     0.349701
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24413075 Y=    1.91933998 Z=   -0.98669637     Total=      2.17187374
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90601720      -0.46830168      -0.32349520      -0.24937417
- Fermi Energy [eV] :   -6.785816
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016528       -0.0000016528
-  Core density on regular grids:                7.9999994648       -0.0000005352
-  Total charge density on r-space grids:       -0.0000021880
-  Total charge density g-space grids:          -0.0000021880
-
-
-  Core Hamiltonian energy:                                         12.8228124306
-  Hartree energy:                                                  17.9733070551
-  Exchange-correlation energy:                                     -4.1277492411
-  Coulomb (electron-electron) energy:                              17.5479427014
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033310    0.264648   -0.133830
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.085315    0.684739   -0.344132
-     1       1          gth_ppl      0.016325   -0.132224    0.066044
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.016025    0.130021   -0.064854
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.177668    1.400648   -0.709011
-     1       1         rho_elec      0.296501   -2.345799    1.188982
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000508    0.002034    0.003198
-
-     2       2          overlap     -0.050442   -0.218972   -0.085740
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.145639   -0.586202   -0.256298
-     2       2          gth_ppl      0.026815    0.111547    0.046499
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.027651   -0.111316   -0.048639
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.021704   -0.074973   -0.034591
-     2       2         rho_elec      0.216549    0.879601    0.379484
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.002072   -0.000315    0.000715
-
-     3       2          overlap      0.083751   -0.045676    0.219569
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.230954   -0.098537    0.600431
-     3       2          gth_ppl     -0.043140    0.020678   -0.112543
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043676   -0.018705    0.113493
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029144   -0.009751    0.077844
-     3       2         rho_elec     -0.345285    0.152354   -0.898533
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000899    0.000362    0.000262
-
-  Sum of total                      -0.002464    0.002080    0.004175
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164520255195118
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00207248     0.00031535    -0.00071495
-      3      2      H           0.00089906    -0.00036198    -0.00026202
- SUM OF ATOMIC FORCES           0.00297154    -0.00004663    -0.00097697     0.00312837
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016650       -0.0000016650
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000022018
-  Total charge density g-space grids:          -0.0000022018
-
-
-  Core Hamiltonian energy:                                         12.8141937124
-  Hartree energy:                                                  17.9805026159
-  Exchange-correlation energy:                                     -4.1262988994
-  Coulomb (electron-electron) energy:                              17.5401244401
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1567E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01348138       -17.1644930707 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016602       -0.0000016602
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021971
-  Total charge density g-space grids:          -0.0000021971
-
-
-  Core Hamiltonian energy:                                         12.8364374330
-  Hartree energy:                                                  17.9719395598
-  Exchange-correlation energy:                                     -4.1278994952
-  Coulomb (electron-electron) energy:                              17.5489452610
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8593E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00343047       -17.1524130021  1.21E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016521       -0.0000016521
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021889
-  Total charge density g-space grids:          -0.0000021889
-
-
-  Core Hamiltonian energy:                                         12.8198136506
-  Hartree energy:                                                  17.9737983154
-  Exchange-correlation energy:                                     -4.1276536206
-  Coulomb (electron-electron) energy:                              17.5473138937
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00162718       -17.1669321542 -1.45E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021891
-  Total charge density g-space grids:          -0.0000021891
-
-
-  Core Hamiltonian energy:                                         12.8247040007
-  Hartree energy:                                                  17.9730441049
-  Exchange-correlation energy:                                     -4.1278117304
-  Coulomb (electron-electron) energy:                              17.5482472091
-        Maximum deviation from MO S-orthonormality                    0.3997E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00057456       -17.1629541245  3.98E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8229311676
-  Hartree energy:                                                  17.9730991542
-  Exchange-correlation energy:                                     -4.1278107008
-  Coulomb (electron-electron) energy:                              17.5482602496
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00006024       -17.1646708787 -1.72E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230201853
-  Hartree energy:                                                  17.9731247582
-  Exchange-correlation energy:                                     -4.1278137069
-  Coulomb (electron-electron) energy:                              17.5483008536
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001973       -17.1645592630  1.12E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230480605
-  Hartree energy:                                                  17.9731326524
-  Exchange-correlation energy:                                     -4.1278147936
-  Coulomb (electron-electron) energy:                              17.5483237221
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000659       -17.1645245804  3.47E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-  Overlap energy of the core charge distribution:               0.00000004627194
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82304806049630
-  Hartree energy:                                              17.97313265238696
-  Exchange-correlation energy:                                 -4.12781479359996
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54832372210602
-
-  Total energy:                                               -17.16452458035960
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626003                 -0.626003
-       2     H        2          0.686831                  0.313169
-       3     H        2          0.687166                  0.312834
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67624142248591
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476510                 -0.476510
-       2     H        2          0.762572                  0.237428
-       3     H        2          0.760918                  0.239082
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700119
-     2  H     0.350432
-     3  H     0.349685
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24402878 Y=    1.91914914 Z=   -0.98699774     Total=      2.17183056
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90604921      -0.46832668      -0.32350127      -0.24938214
- Fermi Energy [eV] :   -6.786033
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230517164
-  Hartree energy:                                                  17.9731344677
-  Exchange-correlation energy:                                     -4.1278160195
-  Coulomb (electron-electron) energy:                              17.5483547238
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033257    0.264722   -0.133792
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.085104    0.685072   -0.343872
-     1       1          gth_ppl      0.016271   -0.132318    0.065967
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.015971    0.130121   -0.064776
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.177430    1.400811   -0.708871
-     1       1         rho_elec      0.296091   -2.346173    1.188740
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000601    0.002236    0.003395
-
-     2       2          overlap     -0.050478   -0.219054   -0.085758
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.145774   -0.586567   -0.256419
-     2       2          gth_ppl      0.026849    0.111648    0.046536
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.027688   -0.111422   -0.048681
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.021783   -0.075285   -0.034718
-     2       2         rho_elec      0.216745    0.880125    0.379653
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.002128   -0.000555    0.000612
-
-     3       2          overlap      0.083735   -0.045668    0.219550
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.230878   -0.098505    0.600291
-     3       2          gth_ppl     -0.043120    0.020670   -0.112502
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043658   -0.018699    0.113457
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029091   -0.009718    0.077714
-     3       2         rho_elec     -0.345180    0.152308   -0.898347
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000937    0.000388    0.000163
-
-  Sum of total                      -0.002464    0.002069    0.004170
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164520335011893
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00212825     0.00055528    -0.00061219
-      3      2      H           0.00093731    -0.00038788    -0.00016304
- SUM OF ATOMIC FORCES           0.00306556     0.00016740    -0.00077524     0.00316650
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016278       -0.0000016278
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021654
-  Total charge density g-space grids:          -0.0000021654
-
-
-  Core Hamiltonian energy:                                         12.8342012105
-  Hartree energy:                                                  17.9640651115
-  Exchange-correlation energy:                                     -4.1298086507
-  Coulomb (electron-electron) energy:                              17.5591345597
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1583E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.02624365       -17.1644328282 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016380       -0.0000016380
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021757
-  Total charge density g-space grids:          -0.0000021757
-
-
-  Core Hamiltonian energy:                                         12.8069508835
-  Hartree energy:                                                  17.9744400135
-  Exchange-correlation energy:                                     -4.1278177332
-  Coulomb (electron-electron) energy:                              17.5482065371
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8565E+00          0.1570E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00441880       -17.1793173358 -1.49E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016529       -0.0000016529
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021906
-  Total charge density g-space grids:          -0.0000021906
-
-
-  Core Hamiltonian energy:                                         12.8268969161
-  Hartree energy:                                                  17.9710488364
-  Exchange-correlation energy:                                     -4.1282681068
-  Coulomb (electron-electron) energy:                              17.5510770746
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00289721       -17.1632128539  1.61E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016525       -0.0000016525
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021901
-  Total charge density g-space grids:          -0.0000021901
-
-
-  Core Hamiltonian energy:                                         12.8184719461
-  Hartree energy:                                                  17.9732632809
-  Exchange-correlation energy:                                     -4.1278395713
-  Coulomb (electron-electron) energy:                              17.5485934527
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1572E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00134755       -17.1689948440 -5.78E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021898
-  Total charge density g-space grids:          -0.0000021898
-
-
-  Core Hamiltonian energy:                                         12.8233784158
-  Hartree energy:                                                  17.9731414358
-  Exchange-correlation energy:                                     -4.1278465393
-  Coulomb (electron-electron) energy:                              17.5486086704
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00011930       -17.1642171873  4.78E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021898
-  Total charge density g-space grids:          -0.0000021898
-
-
-  Core Hamiltonian energy:                                         12.8231645994
-  Hartree energy:                                                  17.9731024983
-  Exchange-correlation energy:                                     -4.1278401992
-  Coulomb (electron-electron) energy:                              17.5485443036
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00003163       -17.1644636011 -2.46E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021898
-  Total charge density g-space grids:          -0.0000021898
-
-
-  Core Hamiltonian energy:                                         12.8231212273
-  Hartree energy:                                                  17.9730913054
-  Exchange-correlation energy:                                     -4.1278375052
-  Coulomb (electron-electron) energy:                              17.5485109903
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000934       -17.1645154722 -5.19E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021898
-  Total charge density g-space grids:          -0.0000021898
-
-  Overlap energy of the core charge distribution:               0.00000004631378
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82312122727549
-  Hartree energy:                                              17.97309130540073
-  Exchange-correlation energy:                                 -4.12783750524086
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54851099034718
-
-  Total energy:                                               -17.16451547216570
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625992                 -0.625992
-       2     H        2          0.686838                  0.313162
-       3     H        2          0.687170                  0.312830
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67632010049977
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476494                 -0.476494
-       2     H        2          0.762608                  0.237392
-       3     H        2          0.760898                  0.239102
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700118
-     2  H     0.350432
-     3  H     0.349684
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24402327 Y=    1.91903031 Z=   -0.98713030     Total=      2.17178519
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90604965      -0.46832521      -0.32349392      -0.24937535
- Fermi Energy [eV] :   -6.785848
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994624       -0.0000005376
-  Total charge density on r-space grids:       -0.0000021898
-  Total charge density g-space grids:          -0.0000021898
-
-
-  Core Hamiltonian energy:                                         12.8231160823
-  Hartree energy:                                                  17.9730881587
-  Exchange-correlation energy:                                     -4.1278340711
-  Coulomb (electron-electron) energy:                              17.5484655215
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033240    0.264742   -0.133777
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.085040    0.685170   -0.343792
-     1       1          gth_ppl      0.016255   -0.132345    0.065944
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.015955    0.130149   -0.064754
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.177365    1.400860   -0.708839
-     1       1         rho_elec      0.295976   -2.346281    1.188675
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000630    0.002295    0.003456
-
-     2       2          overlap     -0.050488   -0.219076   -0.085762
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.145815   -0.586673   -0.256456
-     2       2          gth_ppl      0.026859    0.111678    0.046546
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.027698   -0.111452   -0.048693
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.021807   -0.075379   -0.034758
-     2       2         rho_elec      0.216804    0.880277    0.379705
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.002144   -0.000626    0.000582
-
-     3       2          overlap      0.083728   -0.045666    0.219539
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.230855   -0.098497    0.600248
-     3       2          gth_ppl     -0.043114    0.020668   -0.112490
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043653   -0.018697    0.113447
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029075   -0.009711    0.077675
-     3       2         rho_elec     -0.345147    0.152299   -0.898289
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000950    0.000396    0.000130
-
-  Sum of total                      -0.002464    0.002065    0.004169
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164520329800343
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00214448     0.00062598    -0.00058233
-      3      2      H           0.00094997    -0.00039598    -0.00013021
- SUM OF ATOMIC FORCES           0.00309445     0.00023000    -0.00071253     0.00318374
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- --------  Informations at step =     5 ------------
-  Optimization Method        =                   SD
-  Total Energy               =       -17.1645203350
-  Real energy change         =        -0.0000637735
-  Decrease in energy         =                  YES
-  Used time                  =               59.703
-
-  Convergence check :
-  Max. step size             =         0.0129135089
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0054077748
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0061936998
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0025937283
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. for gradients        =                   NO
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016603       -0.0000016603
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021972
-  Total charge density g-space grids:          -0.0000021972
-
-
-  Core Hamiltonian energy:                                         12.8195436753
-  Hartree energy:                                                  17.9760156030
-  Exchange-correlation energy:                                     -4.1271797906
-  Coulomb (electron-electron) energy:                              17.5449027049
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1569E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00850269       -17.1645110119 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016569       -0.0000016569
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021938
-  Total charge density g-space grids:          -0.0000021938
-
-
-  Core Hamiltonian energy:                                         12.8282427513
-  Hartree energy:                                                  17.9726914970
-  Exchange-correlation energy:                                     -4.1278191015
-  Coulomb (electron-electron) energy:                              17.5484166115
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00140920       -17.1597753529  4.74E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016521       -0.0000016521
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021889
-  Total charge density g-space grids:          -0.0000021889
-
-
-  Core Hamiltonian energy:                                         12.8218442819
-  Hartree energy:                                                  17.9738099117
-  Exchange-correlation energy:                                     -4.1276734543
-  Coulomb (electron-electron) energy:                              17.5474890474
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00093286       -17.1649097603 -5.13E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016522       -0.0000016522
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021891
-  Total charge density g-space grids:          -0.0000021891
-
-
-  Core Hamiltonian energy:                                         12.8245891697
-  Hartree energy:                                                  17.9730766350
-  Exchange-correlation energy:                                     -4.1278156665
-  Coulomb (electron-electron) energy:                              17.5483121708
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00044059       -17.1630403614  1.87E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8229647528
-  Hartree energy:                                                  17.9731166622
-  Exchange-correlation energy:                                     -4.1278131507
-  Coulomb (electron-electron) energy:                              17.5483072273
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00003873       -17.1646222353 -1.58E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230340821
-  Hartree energy:                                                  17.9731302611
-  Exchange-correlation energy:                                     -4.1278147103
-  Coulomb (electron-electron) energy:                              17.5483276617
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001087       -17.1645408668  8.14E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230490690
-  Hartree energy:                                                  17.9731340868
-  Exchange-correlation energy:                                     -4.1278152036
-  Coulomb (electron-electron) energy:                              17.5483382818
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000355       -17.1645225474  1.83E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-  Overlap energy of the core charge distribution:               0.00000004627194
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82304906897857
-  Hartree energy:                                              17.97313408682493
-  Exchange-correlation energy:                                 -4.12781520358118
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54833828178947
-
-  Total energy:                                               -17.16452254742056
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_5.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626001                 -0.626001
-       2     H        2          0.686833                  0.313167
-       3     H        2          0.687166                  0.312834
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67624016625997
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476509                 -0.476509
-       2     H        2          0.762573                  0.237427
-       3     H        2          0.760917                  0.239083
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700117
-     2  H     0.350430
-     3  H     0.349685
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24403216 Y=    1.91913944 Z=   -0.98700269     Total=      2.17182462
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90604743      -0.46832492      -0.32349945      -0.24938033
- Fermi Energy [eV] :   -6.785984
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230508068
-  Hartree energy:                                                  17.9731351181
-  Exchange-correlation energy:                                     -4.1278157603
-  Coulomb (electron-electron) energy:                              17.5483530344
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.033257    0.264722   -0.133791
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.085103    0.685072   -0.343871
-     1       1          gth_ppl      0.016271   -0.132318    0.065967
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.015971    0.130121   -0.064776
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.177430    1.400811   -0.708873
-     1       1         rho_elec      0.296092   -2.346172    1.188741
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000602    0.002236    0.003396
-
-     2       2          overlap     -0.050478   -0.219054   -0.085757
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.145775   -0.586567   -0.256419
-     2       2          gth_ppl      0.026849    0.111648    0.046536
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.027687   -0.111422   -0.048681
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.021783   -0.075285   -0.034719
-     2       2         rho_elec      0.216745    0.880124    0.379653
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.002128   -0.000555    0.000612
-
-     3       2          overlap      0.083734   -0.045668    0.219549
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.230878   -0.098505    0.600291
-     3       2          gth_ppl     -0.043120    0.020670   -0.112502
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043658   -0.018699    0.113457
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029091   -0.009718    0.077714
-     3       2         rho_elec     -0.345179    0.152309   -0.898346
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000938    0.000388    0.000162
-
-  Sum of total                      -0.002464    0.002069    0.004170
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164520335018658
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00212820     0.00055519    -0.00061230
-      3      2      H           0.00093756    -0.00038795    -0.00016241
- SUM OF ATOMIC FORCES           0.00306575     0.00016724    -0.00077471     0.00316654
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      6
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016516       -0.0000016516
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021885
-  Total charge density g-space grids:          -0.0000021885
-
-
-  Core Hamiltonian energy:                                         12.8233713389
-  Hartree energy:                                                  17.9728738463
-  Exchange-correlation energy:                                     -4.1278749470
-  Coulomb (electron-electron) energy:                              17.5486784145
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00073396       -17.1645202614 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016519       -0.0000016519
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021888
-  Total charge density g-space grids:          -0.0000021888
-
-
-  Core Hamiltonian energy:                                         12.8225544555
-  Hartree energy:                                                  17.9731850210
-  Exchange-correlation energy:                                     -4.1278145504
-  Coulomb (electron-electron) energy:                              17.5483437984
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00012615       -17.1649655735 -4.45E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016524       -0.0000016524
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8231672749
-  Hartree energy:                                                  17.9730821626
-  Exchange-correlation energy:                                     -4.1278273424
-  Coulomb (electron-electron) energy:                              17.5484233371
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00006467       -17.1644684046  4.97E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8229265740
-  Hartree energy:                                                  17.9731402329
-  Exchange-correlation energy:                                     -4.1278158044
-  Coulomb (electron-electron) energy:                              17.5483563836
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00003298       -17.1646394972 -1.71E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-
-  Core Hamiltonian energy:                                         12.8230563847
-  Hartree energy:                                                  17.9731374989
-  Exchange-correlation energy:                                     -4.1278158500
-  Coulomb (electron-electron) energy:                              17.5483558426
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000246       -17.1645124660  1.27E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016523       -0.0000016523
-  Core density on regular grids:                7.9999994631       -0.0000005369
-  Total charge density on r-space grids:       -0.0000021892
-  Total charge density g-space grids:          -0.0000021892
-
-  Overlap energy of the core charge distribution:               0.00000004627194
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82305638473241
-  Hartree energy:                                              17.97313749892099
-  Exchange-correlation energy:                                 -4.12781585004604
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54835584262116
-
-  Total energy:                                               -17.16451246603554
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625999                 -0.625999
-       2     H        2          0.686835                  0.313165
-       3     H        2          0.687166                  0.312834
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67624115437917
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476509                 -0.476509
-       2     H        2          0.762575                  0.237425
-       3     H        2          0.760917                  0.239083
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700114
-     2  H     0.350425
-     3  H     0.349687
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.24403944 Y=    1.91912252 Z=   -0.98701683     Total=      2.17181692
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90604530      -0.46832280      -0.32349724      -0.24937815
- Fermi Energy [eV] :   -6.785924
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164512466035539
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016479       -0.0000016479
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022446
-  Total charge density g-space grids:          -0.0000022446
-
-
-  Core Hamiltonian energy:                                         12.8230446009
-  Hartree energy:                                                  17.9730689285
-  Exchange-correlation energy:                                     -4.1277678798
-  Coulomb (electron-electron) energy:                              17.5479919713
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00881078       -17.1645448502 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016472       -0.0000016472
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022439
-  Total charge density g-space grids:          -0.0000022439
-
-
-  Core Hamiltonian energy:                                         12.8221403148
-  Hartree energy:                                                  17.9734134386
-  Exchange-correlation energy:                                     -4.1277028216
-  Coulomb (electron-electron) energy:                              17.5476425323
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00013230       -17.1650395681 -4.95E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016470       -0.0000016470
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022436
-  Total charge density g-space grids:          -0.0000022436
-
-
-  Core Hamiltonian energy:                                         12.8227699690
-  Hartree energy:                                                  17.9730730770
-  Exchange-correlation energy:                                     -4.1277591731
-  Coulomb (electron-electron) energy:                              17.5479785994
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00018442       -17.1648066269  2.33E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016469       -0.0000016469
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022436
-  Total charge density g-space grids:          -0.0000022436
-
-
-  Core Hamiltonian energy:                                         12.8219938163
-  Hartree energy:                                                  17.9734144272
-  Exchange-correlation energy:                                     -4.1276976183
-  Coulomb (electron-electron) energy:                              17.5476283925
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00015167       -17.1651798746 -3.73E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016469       -0.0000016469
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022436
-  Total charge density g-space grids:          -0.0000022436
-
-
-  Core Hamiltonian energy:                                         12.8227088133
-  Hartree energy:                                                  17.9733878940
-  Exchange-correlation energy:                                     -4.1277018865
-  Coulomb (electron-electron) energy:                              17.5476517667
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001196       -17.1644956790  6.84E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016469       -0.0000016469
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022436
-  Total charge density g-space grids:          -0.0000022436
-
-
-  Core Hamiltonian energy:                                         12.8226548139
-  Hartree energy:                                                  17.9733875807
-  Exchange-correlation energy:                                     -4.1277016601
-  Coulomb (electron-electron) energy:                              17.5476498438
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000064       -17.1645497653 -5.41E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016469       -0.0000016469
-  Core density on regular grids:                7.9999994033       -0.0000005967
-  Total charge density on r-space grids:       -0.0000022436
-  Total charge density g-space grids:          -0.0000022436
-
-  Overlap energy of the core charge distribution:               0.00000004605680
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82265481394950
-  Hartree energy:                                              17.97338758072942
-  Exchange-correlation energy:                                 -4.12770166007680
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54764984379061
-
-  Total energy:                                               -17.16454976525591
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626060                 -0.626060
-       2     H        2          0.686803                  0.313197
-       3     H        2          0.687137                  0.312863
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67578134375021
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476577                 -0.476577
-       2     H        2          0.762544                  0.237456
-       3     H        2          0.760879                  0.239121
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700145
-     2  H     0.350443
-     3  H     0.349700
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.22939110 Y=    1.91712790 Z=   -0.99391575     Total=      2.17160498
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90597287      -0.46831958      -0.32344545      -0.24936094
- Fermi Energy [eV] :   -6.785456
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164549765255909
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016387       -0.0000016387
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023105
-  Total charge density g-space grids:          -0.0000023105
-
-
-  Core Hamiltonian energy:                                         12.8216907049
-  Hartree energy:                                                  17.9740579326
-  Exchange-correlation energy:                                     -4.1274473077
-  Coulomb (electron-electron) energy:                              17.5460883308
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00340909       -17.1645891705 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016390       -0.0000016390
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023108
-  Total charge density g-space grids:          -0.0000023108
-
-
-  Core Hamiltonian energy:                                         12.8221418554
-  Hartree energy:                                                  17.9738811484
-  Exchange-correlation energy:                                     -4.1274782904
-  Coulomb (electron-electron) energy:                              17.5462636956
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00008617       -17.1643457869  2.43E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016392       -0.0000016392
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8217693778
-  Hartree energy:                                                  17.9740639238
-  Exchange-correlation energy:                                     -4.1274451675
-  Coulomb (electron-electron) energy:                              17.5460752994
-        Maximum deviation from MO S-orthonormality                    0.3220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00008119       -17.1645023662 -1.57E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8221483626
-  Hartree energy:                                                  17.9739142020
-  Exchange-correlation energy:                                     -4.1274720245
-  Coulomb (electron-electron) energy:                              17.5462276891
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00006542       -17.1642999602  2.02E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8218372181
-  Hartree energy:                                                  17.9739207782
-  Exchange-correlation energy:                                     -4.1274708930
-  Coulomb (electron-electron) energy:                              17.5462214035
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000338       -17.1646033970 -3.03E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-  Overlap energy of the core charge distribution:               0.00000004562188
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82183721810994
-  Hartree energy:                                              17.97392077824065
-  Exchange-correlation energy:                                 -4.12747089303922
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54622140347918
-
-  Total energy:                                               -17.16460339698160
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626149                 -0.626149
-       2     H        2          0.686759                  0.313241
-       3     H        2          0.687092                  0.312908
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67482937092590
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476721                 -0.476721
-       2     H        2          0.762462                  0.237538
-       3     H        2          0.760817                  0.239183
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700149
-     2  H     0.350440
-     3  H     0.349706
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.20569664 Y=    1.91375749 Z=   -1.00506153     Total=      2.17138838
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583987      -0.46828727      -0.32337038      -0.24933034
- Fermi Energy [eV] :   -6.784624
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164603396981597
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016370       -0.0000016370
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021346
-  Total charge density g-space grids:          -0.0000021346
-
-
-  Core Hamiltonian energy:                                         12.8198540302
-  Hartree energy:                                                  17.9749472362
-  Exchange-correlation energy:                                     -4.1260670590
-  Coulomb (electron-electron) energy:                              17.5366640512
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.06805402       -17.1641562975 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021266
-  Total charge density g-space grids:          -0.0000021266
-
-
-  Core Hamiltonian energy:                                         12.8027733628
-  Hartree energy:                                                  17.9813850090
-  Exchange-correlation energy:                                     -4.1248596286
-  Coulomb (electron-electron) energy:                              17.5299882719
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1567E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00266348       -17.1735917618 -9.44E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016250       -0.0000016250
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021226
-  Total charge density g-space grids:          -0.0000021226
-
-
-  Core Hamiltonian energy:                                         12.8154053440
-  Hartree energy:                                                  17.9776865309
-  Exchange-correlation energy:                                     -4.1254547178
-  Coulomb (electron-electron) energy:                              17.5335112014
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1567E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00190441       -17.1652533477  8.34E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016247       -0.0000016247
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021223
-  Total charge density g-space grids:          -0.0000021223
-
-
-  Core Hamiltonian energy:                                         12.8069743567
-  Hartree energy:                                                  17.9805823509
-  Exchange-correlation energy:                                     -4.1249210896
-  Coulomb (electron-electron) energy:                              17.5304635278
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1567E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00131803       -17.1702548869 -5.00E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016247       -0.0000016247
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021223
-  Total charge density g-space grids:          -0.0000021223
-
-
-  Core Hamiltonian energy:                                         12.8131328863
-  Hartree energy:                                                  17.9804645231
-  Exchange-correlation energy:                                     -4.1249328747
-  Coulomb (electron-electron) energy:                              17.5305160510
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1567E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00005063       -17.1642259702  6.03E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016247       -0.0000016247
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021223
-  Total charge density g-space grids:          -0.0000021223
-
-
-  Core Hamiltonian energy:                                         12.8129142781
-  Hartree energy:                                                  17.9804490709
-  Exchange-correlation energy:                                     -4.1249301265
-  Coulomb (electron-electron) energy:                              17.5304878507
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1567E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000537       -17.1644572823 -2.31E-04
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016247       -0.0000016247
-  Core density on regular grids:                7.9999995024       -0.0000004976
-  Total charge density on r-space grids:       -0.0000021223
-  Total charge density g-space grids:          -0.0000021223
-
-  Overlap energy of the core charge distribution:               0.00000004104366
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81291427812226
-  Hartree energy:                                              17.98044907090451
-  Exchange-correlation energy:                                 -4.12493012650098
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53048785073104
-
-  Total energy:                                               -17.16445728234539
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626391                 -0.626391
-       2     H        2          0.686705                  0.313295
-       3     H        2          0.686903                  0.313097
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.555                         -0.555
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.722                          0.278
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.66381363715189
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.478385                 -0.478385
-       2     H        2          0.761197                  0.238803
-       3     H        2          0.760418                  0.239582
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.698961
-     2  H     0.349658
-     3  H     0.349301
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.06489364 Y=    1.89012880 Z=   -1.07070772     Total=      2.17329545
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90464136      -0.46739881      -0.32314022      -0.24907191
- Fermi Energy [eV] :   -6.777591
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164457282345392
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016089       -0.0000016089
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000022808
-  Total charge density g-space grids:          -0.0000022808
-
-
-  Core Hamiltonian energy:                                         12.8129494052
-  Hartree energy:                                                  17.9840310840
-  Exchange-correlation energy:                                     -4.1247618603
-  Coulomb (electron-electron) energy:                              17.5307767662
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8540E+00          0.1563E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.23572683       -17.1606718714 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016287       -0.0000016287
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023005
-  Total charge density g-space grids:          -0.0000023005
-
-
-  Core Hamiltonian energy:                                         12.8428202119
-  Hartree energy:                                                  17.9713742829
-  Exchange-correlation energy:                                     -4.1273609712
-  Coulomb (electron-electron) energy:                              17.5454296329
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8599E+00          0.1573E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00528072       -17.1460569767  1.46E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016369       -0.0000016369
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023087
-  Total charge density g-space grids:          -0.0000023087
-
-
-  Core Hamiltonian energy:                                         12.8173278268
-  Hartree energy:                                                  17.9838211858
-  Exchange-correlation energy:                                     -4.1256070849
-  Coulomb (electron-electron) energy:                              17.5353419287
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00592455       -17.1573485725 -1.13E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016392       -0.0000016392
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023110
-  Total charge density g-space grids:          -0.0000023110
-
-
-  Core Hamiltonian energy:                                         12.8429821092
-  Hartree energy:                                                  17.9732370735
-  Exchange-correlation energy:                                     -4.1275383103
-  Coulomb (electron-electron) energy:                              17.5463671095
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8600E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00476389       -17.1442096279  1.31E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8206371957
-  Hartree energy:                                                  17.9738367125
-  Exchange-correlation energy:                                     -4.1274600727
-  Coulomb (electron-electron) energy:                              17.5459928485
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00026637       -17.1658766648 -2.17E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8217901167
-  Hartree energy:                                                  17.9738886009
-  Exchange-correlation energy:                                     -4.1274662603
-  Coulomb (electron-electron) energy:                              17.5460873066
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00002493       -17.1646780430  1.20E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8218389965
-  Hartree energy:                                                  17.9739087137
-  Exchange-correlation energy:                                     -4.1274684674
-  Coulomb (electron-electron) energy:                              17.5461419694
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000686       -17.1646112575  6.68E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-  Overlap energy of the core charge distribution:               0.00000004562188
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82183899648251
-  Hartree energy:                                              17.97390871373814
-  Exchange-correlation energy:                                 -4.12746846739743
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54614196944664
-
-  Total energy:                                               -17.16461125746974
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626158                 -0.626158
-       2     H        2          0.686754                  0.313246
-       3     H        2          0.687088                  0.312912
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67482938151557
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476724                 -0.476724
-       2     H        2          0.762460                  0.237540
-       3     H        2          0.760816                  0.239184
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700159
-     2  H     0.350447
-     3  H     0.349709
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.20570178 Y=    1.91379100 Z=   -1.00506136     Total=      2.17141833
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584950      -0.46829686      -0.32338035      -0.24934029
- Fermi Energy [eV] :   -6.784894
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993282       -0.0000006718
-  Total charge density on r-space grids:       -0.0000023111
-  Total charge density g-space grids:          -0.0000023111
-
-
-  Core Hamiltonian energy:                                         12.8218498969
-  Hartree energy:                                                  17.9739220573
-  Exchange-correlation energy:                                     -4.1274713972
-  Coulomb (electron-electron) energy:                              17.5462259084
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.027916    0.263670   -0.136112
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.071263    0.682033   -0.349723
-     1       1          gth_ppl      0.013597   -0.131694    0.067080
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.013345    0.129542   -0.065889
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.149326    1.396726   -0.721913
-     1       1         rho_elec      0.248889   -2.338340    1.210079
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000634    0.001938    0.003520
-
-     2       2          overlap     -0.054154   -0.218668   -0.084037
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.155466   -0.585350   -0.251771
-     2       2          gth_ppl      0.028689    0.111372    0.045625
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.029512   -0.111168   -0.047761
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022341   -0.074796   -0.034228
-     2       2         rho_elec      0.231308    0.878357    0.372673
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.001475   -0.000252    0.000500
-
-     3       2          overlap      0.082070   -0.045003    0.220149
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.226730   -0.096683    0.601495
-     3       2          gth_ppl     -0.042286    0.020322   -0.112705
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042857   -0.018374    0.113650
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029015   -0.009739    0.077425
-     3       2         rho_elec     -0.338902    0.149612   -0.900239
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000517    0.000135   -0.000225
-
-  Sum of total                      -0.001358    0.001820    0.003795
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164589943296924
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00147539     0.00025238    -0.00050017
-      3      2      H           0.00051652    -0.00013501     0.00022522
- SUM OF ATOMIC FORCES           0.00199191     0.00011737    -0.00027495     0.00201422
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016597       -0.0000016597
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023664
-  Total charge density g-space grids:          -0.0000023664
-
-
-  Core Hamiltonian energy:                                         12.8470138813
-  Hartree energy:                                                  17.9585404441
-  Exchange-correlation energy:                                     -4.1299609973
-  Coulomb (electron-electron) energy:                              17.5561596126
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8492E+00          0.1598E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.32354019       -17.1572971742 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016357       -0.0000016357
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023424
-  Total charge density g-space grids:          -0.0000023424
-
-
-  Core Hamiltonian energy:                                         12.7985666929
-  Hartree energy:                                                  17.9743382997
-  Exchange-correlation energy:                                     -4.1269961988
-  Coulomb (electron-electron) energy:                              17.5414945733
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8562E+00          0.1566E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00502140       -17.1869817083 -2.97E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016276       -0.0000016276
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023343
-  Total charge density g-space grids:          -0.0000023343
-
-
-  Core Hamiltonian energy:                                         12.8219136107
-  Hartree energy:                                                  17.9648738799
-  Exchange-correlation energy:                                     -4.1286161373
-  Coulomb (electron-electron) energy:                              17.5523519022
-        Maximum deviation from MO S-orthonormality                    0.5798E-15
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1568E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00850605       -17.1747191489  1.23E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016246       -0.0000016246
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023313
-  Total charge density g-space grids:          -0.0000023313
-
-
-  Core Hamiltonian energy:                                         12.7936328410
-  Hartree energy:                                                  17.9776377171
-  Exchange-correlation energy:                                     -4.1263018081
-  Coulomb (electron-electron) energy:                              17.5391731885
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8558E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00571918       -17.1879217521 -1.32E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016244       -0.0000016244
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023311
-  Total charge density g-space grids:          -0.0000023311
-
-
-  Core Hamiltonian energy:                                         12.8205391497
-  Hartree energy:                                                  17.9765201151
-  Exchange-correlation energy:                                     -4.1264729927
-  Coulomb (electron-electron) energy:                              17.5401117454
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00051990       -17.1623042300  2.56E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016244       -0.0000016244
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023311
-  Total charge density g-space grids:          -0.0000023311
-
-
-  Core Hamiltonian energy:                                         12.8182707805
-  Hartree energy:                                                  17.9765030329
-  Exchange-correlation energy:                                     -4.1264586357
-  Coulomb (electron-electron) energy:                              17.5400102131
-        Maximum deviation from MO S-orthonormality                    0.1136E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00002421       -17.1645753245 -2.27E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016244       -0.0000016244
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023311
-  Total charge density g-space grids:          -0.0000023311
-
-
-  Core Hamiltonian energy:                                         12.8182646501
-  Hartree energy:                                                  17.9764869289
-  Exchange-correlation energy:                                     -4.1264537341
-  Coulomb (electron-electron) energy:                              17.5399612621
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000828       -17.1645926573 -1.73E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016244       -0.0000016244
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023311
-  Total charge density g-space grids:          -0.0000023311
-
-  Overlap energy of the core charge distribution:               0.00000004372544
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81826465005513
-  Hartree energy:                                              17.97648692890915
-  Exchange-correlation energy:                                 -4.12645373407224
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.53996126207968
-
-  Total energy:                                               -17.16459265729736
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626326                 -0.626326
-       2     H        2          0.686690                  0.313310
-       3     H        2          0.686983                  0.313017
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67045583836169
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477380                 -0.477380
-       2     H        2          0.761996                  0.238004
-       3     H        2          0.760624                  0.239376
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699809
-     2  H     0.350211
-     3  H     0.349595
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.13517280 Y=    1.90268619 Z=   -1.03805595     Total=      2.17164606
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90531849      -0.46798322      -0.32320087      -0.24920906
- Fermi Energy [eV] :   -6.781323
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016244       -0.0000016244
-  Core density on regular grids:                7.9999992933       -0.0000007067
-  Total charge density on r-space grids:       -0.0000023311
-  Total charge density g-space grids:          -0.0000023311
-
-
-  Core Hamiltonian energy:                                         12.8182577714
-  Hartree energy:                                                  17.9764774398
-  Exchange-correlation energy:                                     -4.1264479521
-  Coulomb (electron-electron) energy:                              17.5398839162
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.018189    0.261305   -0.140393
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.046215    0.675076   -0.360728
-     1       1          gth_ppl      0.008778   -0.130170    0.069179
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.008607    0.128007   -0.067946
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.097906    1.387281   -0.745986
-     1       1         rho_elec      0.162672   -2.320797    1.249537
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000532    0.000702    0.003663
-
-     2       2          overlap     -0.060774   -0.217534   -0.080710
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.172779   -0.581695   -0.242613
-     2       2          gth_ppl      0.031947    0.110493    0.043802
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.032721   -0.110255   -0.045893
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.021867   -0.073029   -0.033377
-     2       2         rho_elec      0.257322    0.872951    0.358945
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.001128    0.000930    0.000155
-
-     3       2          overlap      0.078963   -0.043771    0.221103
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.218994   -0.093381    0.603341
-     3       2          gth_ppl     -0.040725    0.019677   -0.112981
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041329   -0.017752    0.113839
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028750   -0.009712    0.076615
-     3       2         rho_elec     -0.327168    0.144679   -0.903085
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000143   -0.000260   -0.001168
-
-  Sum of total                       0.001803    0.001372    0.002649
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164603243182238
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00112757    -0.00093032    -0.00015461
-      3      2      H          -0.00014287     0.00026043     0.00116828
- SUM OF ATOMIC FORCES          -0.00127044    -0.00066989     0.00101368     0.00175793
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015845       -0.0000015845
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023308
-  Total charge density g-space grids:          -0.0000023308
-
-
-  Core Hamiltonian energy:                                         12.8069699272
-  Hartree energy:                                                  17.9895732370
-  Exchange-correlation energy:                                     -4.1234295077
-  Coulomb (electron-electron) energy:                              17.5223213423
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8515E+00          0.1565E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.26246941       -17.1597768448 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016126       -0.0000016126
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023589
-  Total charge density g-space grids:          -0.0000023589
-
-
-  Core Hamiltonian energy:                                         12.8527948714
-  Hartree energy:                                                  17.9703478232
-  Exchange-correlation energy:                                     -4.1272067311
-  Coulomb (electron-electron) energy:                              17.5439748343
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8610E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00848287       -17.1369545378  2.28E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016271       -0.0000016271
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023734
-  Total charge density g-space grids:          -0.0000023734
-
-
-  Core Hamiltonian energy:                                         12.8120249308
-  Hartree energy:                                                  17.9861693325
-  Exchange-correlation energy:                                     -4.1248678376
-  Coulomb (electron-electron) energy:                              17.5308227762
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8573E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00692765       -17.1595640756 -2.26E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023754
-  Total charge density g-space grids:          -0.0000023754
-
-
-  Core Hamiltonian energy:                                         12.8434138560
-  Hartree energy:                                                  17.9746108715
-  Exchange-correlation energy:                                     -4.1269900212
-  Coulomb (electron-electron) energy:                              17.5429389615
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8602E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00518949       -17.1418557949  1.77E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8189954269
-  Hartree energy:                                                  17.9751099025
-  Exchange-correlation energy:                                     -4.1269331336
-  Coulomb (electron-electron) energy:                              17.5426958702
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00021141       -17.1657183054 -2.39E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199179490
-  Hartree energy:                                                  17.9751768873
-  Exchange-correlation energy:                                     -4.1269385011
-  Coulomb (electron-electron) energy:                              17.5427982419
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00002417       -17.1647341660  9.84E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199821567
-  Hartree energy:                                                  17.9752004441
-  Exchange-correlation energy:                                     -4.1269408819
-  Coulomb (electron-electron) energy:                              17.5428622614
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001017       -17.1646487824  8.54E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199954196
-  Hartree energy:                                                  17.9752108611
-  Exchange-correlation energy:                                     -4.1269421372
-  Coulomb (electron-electron) energy:                              17.5429085516
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000687       -17.1646263578  2.24E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-  Overlap energy of the core charge distribution:               0.00000004463412
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81999541960524
-  Hartree energy:                                              17.97521086107720
-  Exchange-correlation energy:                                 -4.12694213715978
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54290855162134
-
-  Total energy:                                               -17.16462635775807
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626277                 -0.626277
-       2     H        2          0.686702                  0.313298
-       3     H        2          0.687021                  0.312979
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67259139046281
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477063                 -0.477063
-       2     H        2          0.762232                  0.237768
-       3     H        2          0.760706                  0.239294
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700028
-     2  H     0.350356
-     3  H     0.349669
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16503817 Y=    1.90760127 Z=   -1.02411783     Total=      2.17140450
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90557056      -0.46815835      -0.32327180      -0.24927476
- Fermi Energy [eV] :   -6.783111
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199992517
-  Hartree energy:                                                  17.9752155611
-  Exchange-correlation energy:                                     -4.1269433428
-  Coulomb (electron-electron) energy:                              17.5429560880
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022291    0.262375   -0.138580
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056751    0.678237   -0.356034
-     1       1          gth_ppl      0.010801   -0.130874    0.068283
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010597    0.128731   -0.067074
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119628    1.391589   -0.735782
-     1       1         rho_elec      0.199071   -2.328725    1.232801
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000605    0.001333    0.003614
-
-     2       2          overlap     -0.057995   -0.218081   -0.082144
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165535   -0.583466   -0.246584
-     2       2          gth_ppl      0.030589    0.110924    0.044597
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031387   -0.110712   -0.046711
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022086   -0.073912   -0.033746
-     2       2         rho_elec      0.246437    0.875579    0.364893
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000022    0.000332    0.000306
-
-     3       2          overlap      0.080286   -0.044294    0.220724
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222286   -0.094771    0.602617
-     3       2          gth_ppl     -0.041390    0.019951   -0.112880
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041984   -0.018020    0.113785
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028900   -0.009734    0.077001
-     3       2         rho_elec     -0.332166    0.146763   -0.901980
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000101   -0.000105   -0.000733
-
-  Sum of total                       0.000526    0.001560    0.003187
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619031240083
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00002220    -0.00033196    -0.00030632
-      3      2      H           0.00010058     0.00010495     0.00073258
- SUM OF ATOMIC FORCES           0.00007839    -0.00022702     0.00042627     0.00048927
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016463       -0.0000016463
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023917
-  Total charge density g-space grids:          -0.0000023917
-
-
-  Core Hamiltonian energy:                                         12.8299069285
-  Hartree energy:                                                  17.9682287328
-  Exchange-correlation energy:                                     -4.1284275762
-  Coulomb (electron-electron) energy:                              17.5503593634
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8558E+00          0.1578E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.14393263       -17.1631824162 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016352       -0.0000016352
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023805
-  Total charge density g-space grids:          -0.0000023805
-
-
-  Core Hamiltonian energy:                                         12.8105398234
-  Hartree energy:                                                  17.9750699451
-  Exchange-correlation energy:                                     -4.1271131952
-  Coulomb (electron-electron) energy:                              17.5435222579
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8571E+00          0.1569E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00242056       -17.1743939279 -1.12E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016308       -0.0000016308
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023762
-  Total charge density g-space grids:          -0.0000023762
-
-
-  Core Hamiltonian energy:                                         12.8219610522
-  Hartree energy:                                                  17.9697675611
-  Exchange-correlation energy:                                     -4.1279661609
-  Coulomb (electron-electron) energy:                              17.5488520609
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8582E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00356601       -17.1691280488  5.27E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8085465435
-  Hartree energy:                                                  17.9756552168
-  Exchange-correlation energy:                                     -4.1268984826
-  Coulomb (electron-electron) energy:                              17.5427709207
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8570E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00263624       -17.1755872236 -6.46E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023747
-  Total charge density g-space grids:          -0.0000023747
-
-
-  Core Hamiltonian energy:                                         12.8209442850
-  Hartree energy:                                                  17.9752113976
-  Exchange-correlation energy:                                     -4.1269646009
-  Coulomb (electron-electron) energy:                              17.5431278982
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00020247       -17.1636994195  1.19E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023747
-  Total charge density g-space grids:          -0.0000023747
-
-
-  Core Hamiltonian energy:                                         12.8200516955
-  Hartree energy:                                                  17.9751989535
-  Exchange-correlation energy:                                     -4.1269589130
-  Coulomb (electron-electron) energy:                              17.5430826228
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001045       -17.1645987653 -8.99E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023747
-  Total charge density g-space grids:          -0.0000023747
-
-
-  Core Hamiltonian energy:                                         12.8200432383
-  Hartree energy:                                                  17.9751912060
-  Exchange-correlation energy:                                     -4.1269568169
-  Coulomb (electron-electron) energy:                              17.5430593153
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000324       -17.1646128739 -1.41E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023747
-  Total charge density g-space grids:          -0.0000023747
-
-  Overlap energy of the core charge distribution:               0.00000004465610
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82004323827644
-  Hartree energy:                                              17.97519120603963
-  Exchange-correlation energy:                                 -4.12695681694730
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54305931529331
-
-  Total energy:                                               -17.16461287388996
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626265                 -0.626265
-       2     H        2          0.686709                  0.313291
-       3     H        2          0.687026                  0.312974
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67263959557184
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477051                 -0.477051
-       2     H        2          0.762240                  0.237760
-       3     H        2          0.760709                  0.239291
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700020
-     2  H     0.350350
-     3  H     0.349667
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16582249 Y=    1.90768445 Z=   -1.02374959     Total=      2.17136369
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90556719      -0.46815261      -0.32326358      -0.24926631
- Fermi Energy [eV] :   -6.782881
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992546       -0.0000007454
-  Total charge density on r-space grids:       -0.0000023747
-  Total charge density g-space grids:          -0.0000023747
-
-
-  Core Hamiltonian energy:                                         12.8200396751
-  Hartree energy:                                                  17.9751862177
-  Exchange-correlation energy:                                     -4.1269544157
-  Coulomb (electron-electron) energy:                              17.5430237202
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022400    0.262398   -0.138529
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057032    0.678316   -0.355908
-     1       1          gth_ppl      0.010855   -0.130892    0.068259
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010650    0.128748   -0.067051
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120206    1.391692   -0.735517
-     1       1         rho_elec      0.200039   -2.328916    1.232361
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000607    0.001346    0.003614
-
-     2       2          overlap     -0.057920   -0.218091   -0.082180
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165341   -0.583507   -0.246687
-     2       2          gth_ppl      0.030553    0.110933    0.044617
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031351   -0.110721   -0.046731
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022093   -0.073935   -0.033756
-     2       2         rho_elec      0.246143    0.875640    0.365048
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000009    0.000319    0.000311
-
-     3       2          overlap      0.080319   -0.044308    0.220709
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222373   -0.094808    0.602595
-     3       2          gth_ppl     -0.041408    0.019958   -0.112877
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042001   -0.018027    0.113783
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028903   -0.009736    0.077011
-     3       2         rho_elec     -0.332298    0.146820   -0.901946
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000109   -0.000100   -0.000724
-
-  Sum of total                       0.000489    0.001565    0.003201
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619024126488
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00000920    -0.00031924    -0.00031131
-      3      2      H           0.00010888     0.00010037     0.00072424
- SUM OF ATOMIC FORCES           0.00011809    -0.00021887     0.00041293     0.00048203
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- --------  Informations at step =     6 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1646190312
-  Real energy change         =        -0.0000986962
-  Decrease in energy         =                  YES
-  Used time                  =               49.841
-
-  Convergence check :
-  Max. step size             =         0.0581805997
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0233431803
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0021850428
-  Conv. limit for gradients  =         0.0010000000
-  Conv. for gradients        =                   NO
-  RMS gradient               =         0.0008766814
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016217       -0.0000016217
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023680
-  Total charge density g-space grids:          -0.0000023680
-
-
-  Core Hamiltonian energy:                                         12.8169555977
-  Hartree energy:                                                  17.9778437309
-  Exchange-correlation energy:                                     -4.1263450580
-  Coulomb (electron-electron) energy:                              17.5396708266
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1569E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.05129509       -17.1644362307 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016265       -0.0000016265
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023728
-  Total charge density g-space grids:          -0.0000023728
-
-
-  Core Hamiltonian energy:                                         12.8248922729
-  Hartree energy:                                                  17.9747529820
-  Exchange-correlation energy:                                     -4.1269452757
-  Coulomb (electron-electron) energy:                              17.5429899058
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00126231       -17.1601905220  4.25E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016287       -0.0000016287
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023750
-  Total charge density g-space grids:          -0.0000023750
-
-
-  Core Hamiltonian energy:                                         12.8188649731
-  Hartree energy:                                                  17.9773881151
-  Exchange-correlation energy:                                     -4.1265366251
-  Coulomb (electron-electron) energy:                              17.5405953594
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00129221       -17.1631740381 -2.98E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8246200044
-  Hartree energy:                                                  17.9750862824
-  Exchange-correlation energy:                                     -4.1269557925
-  Coulomb (electron-electron) energy:                              17.5429855721
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8585E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00103380       -17.1601400070  3.03E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8197649377
-  Hartree energy:                                                  17.9752013763
-  Exchange-correlation energy:                                     -4.1269404960
-  Coulomb (electron-electron) energy:                              17.5429101288
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00004971       -17.1648646832 -4.72E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199876608
-  Hartree energy:                                                  17.9752102565
-  Exchange-correlation energy:                                     -4.1269417948
-  Coulomb (electron-electron) energy:                              17.5429273588
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000353       -17.1646343788  2.30E-04
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-  Overlap energy of the core charge distribution:               0.00000004463412
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81998766075082
-  Hartree energy:                                              17.97521025648762
-  Exchange-correlation energy:                                 -4.12694179478694
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54292735884078
-
-  Total energy:                                               -17.16463437882922
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_6.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626273                 -0.626273
-       2     H        2          0.686705                  0.313295
-       3     H        2          0.687022                  0.312978
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67258666191090
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477061                 -0.477061
-       2     H        2          0.762233                  0.237767
-       3     H        2          0.760706                  0.239294
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700023
-     2  H     0.350352
-     3  H     0.349668
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16504087 Y=    1.90758227 Z=   -1.02411983     Total=      2.17138896
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90556838      -0.46815616      -0.32326928      -0.24927230
- Fermi Energy [eV] :   -6.783044
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199956659
-  Hartree energy:                                                  17.9752183839
-  Exchange-correlation energy:                                     -4.1269425798
-  Coulomb (electron-electron) energy:                              17.5429510884
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022291    0.262374   -0.138579
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056750    0.678237   -0.356033
-     1       1          gth_ppl      0.010801   -0.130874    0.068283
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010597    0.128731   -0.067075
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119630    1.391586   -0.735784
-     1       1         rho_elec      0.199071   -2.328720    1.232803
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000605    0.001333    0.003614
-
-     2       2          overlap     -0.057995   -0.218080   -0.082143
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165536   -0.583466   -0.246584
-     2       2          gth_ppl      0.030589    0.110923    0.044597
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031387   -0.110711   -0.046710
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022086   -0.073913   -0.033746
-     2       2         rho_elec      0.246438    0.875579    0.364893
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000022    0.000332    0.000306
-
-     3       2          overlap      0.080286   -0.044294    0.220723
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222286   -0.094771    0.602617
-     3       2          gth_ppl     -0.041390    0.019951   -0.112880
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041984   -0.018020    0.113785
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028900   -0.009735    0.077002
-     3       2         rho_elec     -0.332166    0.146764   -0.901980
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000101   -0.000105   -0.000733
-
-  Sum of total                       0.000526    0.001560    0.003187
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619031250194
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00002227    -0.00033189    -0.00030641
-      3      2      H           0.00010082     0.00010491     0.00073326
- SUM OF ATOMIC FORCES           0.00007855    -0.00022699     0.00042685     0.00048979
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      7
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016306       -0.0000016306
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023769
-  Total charge density g-space grids:          -0.0000023769
-
-
-  Core Hamiltonian energy:                                         12.8206384554
-  Hartree energy:                                                  17.9747005644
-  Exchange-correlation energy:                                     -4.1270601110
-  Coulomb (electron-electron) energy:                              17.5435822814
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.01035380       -17.1646115925 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023760
-  Total charge density g-space grids:          -0.0000023760
-
-
-  Core Hamiltonian energy:                                         12.8190968514
-  Hartree energy:                                                  17.9752839034
-  Exchange-correlation energy:                                     -4.1269462961
-  Coulomb (electron-electron) energy:                              17.5429607263
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00023132       -17.1654560425 -8.44E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023756
-  Total charge density g-space grids:          -0.0000023756
-
-
-  Core Hamiltonian energy:                                         12.8202010118
-  Hartree energy:                                                  17.9747840107
-  Exchange-correlation energy:                                     -4.1270238477
-  Coulomb (electron-electron) energy:                              17.5434207147
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00025709       -17.1649293265  5.27E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8190782394
-  Hartree energy:                                                  17.9752446698
-  Exchange-correlation energy:                                     -4.1269399995
-  Coulomb (electron-electron) energy:                              17.5429427586
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00020683       -17.1655075916 -5.78E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8200496351
-  Hartree energy:                                                  17.9752192253
-  Exchange-correlation energy:                                     -4.1269434185
-  Coulomb (electron-electron) energy:                              17.5429602495
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00001115       -17.1645650594  9.43E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199999263
-  Hartree energy:                                                  17.9752175318
-  Exchange-correlation energy:                                     -4.1269430688
-  Coulomb (electron-electron) energy:                              17.5429566928
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000072       -17.1646161119 -5.11E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-  Overlap energy of the core charge distribution:               0.00000004463412
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81999992631242
-  Hartree energy:                                              17.97521753183834
-  Exchange-correlation energy:                                 -4.12694306880770
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54295669281480
-
-  Total energy:                                               -17.16461611193766
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626270                 -0.626270
-       2     H        2          0.686707                  0.313293
-       3     H        2          0.687023                  0.312977
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67258945768301
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477060                 -0.477060
-       2     H        2          0.762234                  0.237766
-       3     H        2          0.760706                  0.239294
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700018
-     2  H     0.350349
-     3  H     0.349667
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16503757 Y=    1.90756704 Z=   -1.02412008     Total=      2.17137545
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90556493      -0.46815265      -0.32326545      -0.24926865
- Fermi Energy [eV] :   -6.782945
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164616111937661
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016364       -0.0000016364
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022495
-  Total charge density g-space grids:          -0.0000022495
-
-
-  Core Hamiltonian energy:                                         12.8372884494
-  Hartree energy:                                                  17.9673095848
-  Exchange-correlation energy:                                     -4.1355510629
-  Coulomb (electron-electron) energy:                              17.6013963066
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8569E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.03291282       -17.1638434922 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016434       -0.0000016434
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022564
-  Total charge density g-space grids:          -0.0000022564
-
-
-  Core Hamiltonian energy:                                         12.9267675107
-  Hartree energy:                                                  17.9330826423
-  Exchange-correlation energy:                                     -4.1421279886
-  Coulomb (electron-electron) energy:                              17.6373005819
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8622E+00          0.1595E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.01323909       -17.1151682991  4.87E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016393       -0.0000016393
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022523
-  Total charge density g-space grids:          -0.0000022523
-
-
-  Core Hamiltonian energy:                                         12.8630007400
-  Hartree energy:                                                  17.9371228980
-  Exchange-correlation energy:                                     -4.1419702018
-  Coulomb (electron-electron) energy:                              17.6352400215
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8561E+00          0.1593E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00491466       -17.1747370274 -5.96E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016397       -0.0000016397
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022528
-  Total charge density g-space grids:          -0.0000022528
-
-
-  Core Hamiltonian energy:                                         12.8761914401
-  Hartree energy:                                                  17.9365100603
-  Exchange-correlation energy:                                     -4.1422015361
-  Coulomb (electron-electron) energy:                              17.6367619037
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8574E+00          0.1591E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00088101       -17.1623904993  1.23E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022526
-  Total charge density g-space grids:          -0.0000022526
-
-
-  Core Hamiltonian energy:                                         12.8737037845
-  Hartree energy:                                                  17.9367582901
-  Exchange-correlation energy:                                     -4.1422133998
-  Coulomb (electron-electron) energy:                              17.6369428558
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1591E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00013946       -17.1646417887 -2.25E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022526
-  Total charge density g-space grids:          -0.0000022526
-
-
-  Core Hamiltonian energy:                                         12.8740471194
-  Hartree energy:                                                  17.9368725515
-  Exchange-correlation energy:                                     -4.1422273786
-  Coulomb (electron-electron) energy:                              17.6371301191
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1591E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00005533       -17.1641981713  4.44E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022526
-  Total charge density g-space grids:          -0.0000022526
-
-
-  Core Hamiltonian energy:                                         12.8741615778
-  Hartree energy:                                                  17.9369097378
-  Exchange-correlation energy:                                     -4.1422329389
-  Coulomb (electron-electron) energy:                              17.6372384934
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1591E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001456       -17.1640520868  1.46E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022526
-  Total charge density g-space grids:          -0.0000022526
-
-
-  Core Hamiltonian energy:                                         12.8741813070
-  Hartree energy:                                                  17.9369119170
-  Exchange-correlation energy:                                     -4.1422354358
-  Coulomb (electron-electron) energy:                              17.6372940835
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1591E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000749       -17.1640326754  1.94E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016396       -0.0000016396
-  Core density on regular grids:                7.9999993870       -0.0000006130
-  Total charge density on r-space grids:       -0.0000022526
-  Total charge density g-space grids:          -0.0000022526
-
-  Overlap energy of the core charge distribution:               0.00000008238221
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.87418130697211
-  Hartree energy:                                              17.93691191702759
-  Exchange-correlation energy:                                 -4.14223543584625
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.63729408346405
-
-  Total energy:                                               -17.16403267537918
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.623708                 -0.623708
-       2     H        2          0.688253                  0.311747
-       3     H        2          0.688039                  0.311961
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.549                         -0.549
-      2       H      2       1.000          0.725                          0.275
-      3       H      2       1.000          0.726                          0.274
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.73864912329498
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.467058                 -0.467058
-       2     H        2          0.765132                  0.234868
-       3     H        2          0.767810                  0.232190
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.705596
-     2  H     0.352287
-     3  H     0.353307
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.13970635 Y=    1.90532939 Z=   -1.02454081     Total=      2.16782883
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.91313205      -0.47277816      -0.32537143      -0.25090137
- Fermi Energy [eV] :   -6.827373
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164032675379183
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016313       -0.0000016313
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000022085
-  Total charge density g-space grids:          -0.0000022085
-
-
-  Core Hamiltonian energy:                                         12.9131357858
-  Hartree energy:                                                  17.8945142114
-  Exchange-correlation energy:                                     -4.1337871235
-  Coulomb (electron-electron) energy:                              17.5587356778
-        Maximum deviation from MO S-orthonormality                    0.2260E-15
-        Minimum/Maximum MO magnitude              0.8608E+00          0.1646E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.15554495       -17.1590276552 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000015975       -0.0000015975
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021747
-  Total charge density g-space grids:          -0.0000021747
-
-
-  Core Hamiltonian energy:                                         12.4822285070
-  Hartree energy:                                                  18.0574981519
-  Exchange-correlation energy:                                     -4.1023410117
-  Coulomb (electron-electron) energy:                              17.3862069824
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8364E+00          0.1522E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.06723486       -17.3955048817 -2.36E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016164       -0.0000016164
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021936
-  Total charge density g-space grids:          -0.0000021936
-
-
-  Core Hamiltonian energy:                                         12.8047869298
-  Hartree energy:                                                  18.0357250686
-  Exchange-correlation energy:                                     -4.1040822782
-  Coulomb (electron-electron) energy:                              17.4024196990
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8657E+00          0.1532E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.02454275       -17.0964608087  2.99E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016146       -0.0000016146
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021917
-  Total charge density g-space grids:          -0.0000021917
-
-
-  Core Hamiltonian energy:                                         12.7300619015
-  Hartree energy:                                                  18.0375243514
-  Exchange-correlation energy:                                     -4.1032044587
-  Coulomb (electron-electron) energy:                              17.3965114420
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8589E+00          0.1539E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00372758       -17.1685087348 -7.20E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016153       -0.0000016153
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021925
-  Total charge density g-space grids:          -0.0000021925
-
-
-  Core Hamiltonian energy:                                         12.7395394915
-  Hartree energy:                                                  18.0364278354
-  Exchange-correlation energy:                                     -4.1031478642
-  Coulomb (electron-electron) energy:                              17.3957708792
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8597E+00          0.1538E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00064673       -17.1600710662  8.44E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016154       -0.0000016154
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021926
-  Total charge density g-space grids:          -0.0000021926
-
-
-  Core Hamiltonian energy:                                         12.7378719366
-  Hartree energy:                                                  18.0359278104
-  Exchange-correlation energy:                                     -4.1030705187
-  Coulomb (electron-electron) energy:                              17.3949451647
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8596E+00          0.1538E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00025750       -17.1621613007 -2.09E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016155       -0.0000016155
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021927
-  Total charge density g-space grids:          -0.0000021927
-
-
-  Core Hamiltonian energy:                                         12.7373162927
-  Hartree energy:                                                  18.0357396378
-  Exchange-correlation energy:                                     -4.1030328546
-  Coulomb (electron-electron) energy:                              17.3944455739
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8595E+00          0.1538E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00006447       -17.1628674529 -7.06E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016155       -0.0000016155
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021927
-  Total charge density g-space grids:          -0.0000021927
-
-
-  Core Hamiltonian energy:                                         12.7371821791
-  Hartree energy:                                                  18.0357434952
-  Exchange-correlation energy:                                     -4.1030142877
-  Coulomb (electron-electron) energy:                              17.3942039846
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8595E+00          0.1538E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00002989       -17.1629791424 -1.12E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016155       -0.0000016155
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021927
-  Total charge density g-space grids:          -0.0000021927
-
-
-  Core Hamiltonian energy:                                         12.7372518619
-  Hartree energy:                                                  18.0356773831
-  Exchange-correlation energy:                                     -4.1029989409
-  Coulomb (electron-electron) energy:                              17.3939473714
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8595E+00          0.1538E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00003480       -17.1629602248  1.89E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016155       -0.0000016155
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021927
-  Total charge density g-space grids:          -0.0000021927
-
-
-  Core Hamiltonian energy:                                         12.7372038642
-  Hartree energy:                                                  18.0356883862
-  Exchange-correlation energy:                                     -4.1029949516
-  Coulomb (electron-electron) energy:                              17.3938734151
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8595E+00          0.1538E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00000996       -17.1629932301 -3.30E-05
-
-  *** SCF run converged in    10 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016155       -0.0000016155
-  Core density on regular grids:                7.9999994228       -0.0000005772
-  Total charge density on r-space grids:       -0.0000021927
-  Total charge density g-space grids:          -0.0000021927
-
-  Overlap energy of the core charge distribution:               0.00000001698392
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.73720386424306
-  Hartree energy:                                              18.03568838618381
-  Exchange-correlation energy:                                 -4.10299495160501
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.39387341512858
-
-  Total energy:                                               -17.16299323010906
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.629145                 -0.629145
-       2     H        2          0.684671                  0.315329
-       3     H        2          0.686184                  0.313816
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.561                         -0.561
-      2       H      2       1.000          0.721                          0.279
-      3       H      2       1.000          0.718                          0.282
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.57122517836923
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.492185                 -0.492185
-       2     H        2          0.757456                  0.242544
-       3     H        2          0.750360                  0.249640
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.691092
-     2  H     0.347193
-     3  H     0.343897
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.20510405 Y=    1.90976569 Z=   -1.02267687     Total=      2.17603783
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.89398345      -0.46067804      -0.32001381      -0.24670864
- Fermi Energy [eV] :   -6.713283
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.162993230109059
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016071       -0.0000016071
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023534
-  Total charge density g-space grids:          -0.0000023534
-
-
-  Core Hamiltonian energy:                                         12.5220227814
-  Hartree energy:                                                  18.2298293044
-  Exchange-correlation energy:                                     -4.0710349380
-  Coulomb (electron-electron) energy:                              17.2388973901
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8520E+00          0.1428E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.24672054       -17.1520733535 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016644       -0.0000016644
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000024107
-  Total charge density g-space grids:          -0.0000024107
-
-
-  Core Hamiltonian energy:                                         13.2738203909
-  Hartree energy:                                                  17.9378195023
-  Exchange-correlation energy:                                     -4.1264253938
-  Coulomb (electron-electron) energy:                              17.5428437564
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.9013E+00          0.1599E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.11586557       -16.7476760018  4.04E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016269       -0.0000016269
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.7204193379
-  Hartree energy:                                                  17.9748358034
-  Exchange-correlation energy:                                     -4.1248729363
-  Coulomb (electron-electron) energy:                              17.5252205668
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8486E+00          0.1584E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.04166585       -17.2625082963 -5.15E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016309       -0.0000016309
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023771
-  Total charge density g-space grids:          -0.0000023771
-
-
-  Core Hamiltonian energy:                                         12.8341945641
-  Hartree energy:                                                  17.9714900686
-  Exchange-correlation energy:                                     -4.1267106076
-  Coulomb (electron-electron) energy:                              17.5375637534
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8592E+00          0.1569E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00674385       -17.1539164762  1.09E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023759
-  Total charge density g-space grids:          -0.0000023759
-
-
-  Core Hamiltonian energy:                                         12.8157929209
-  Hartree energy:                                                  17.9736924916
-  Exchange-correlation energy:                                     -4.1267937811
-  Coulomb (electron-electron) energy:                              17.5391552158
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00122195       -17.1701988698 -1.63E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023757
-  Total charge density g-space grids:          -0.0000023757
-
-
-  Core Hamiltonian energy:                                         12.8188099046
-  Hartree energy:                                                  17.9747511252
-  Exchange-correlation energy:                                     -4.1268895376
-  Coulomb (electron-electron) energy:                              17.5407826748
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00049940       -17.1662190090  3.98E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8198939686
-  Hartree energy:                                                  17.9750721641
-  Exchange-correlation energy:                                     -4.1269229508
-  Coulomb (electron-electron) energy:                              17.5417252610
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00013057       -17.1648473193  1.37E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8200566777
-  Hartree energy:                                                  17.9751012706
-  Exchange-correlation energy:                                     -4.1269367786
-  Coulomb (electron-electron) energy:                              17.5422308964
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00007046       -17.1646693316  1.78E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199683271
-  Hartree energy:                                                  17.9752191742
-  Exchange-correlation energy:                                     -4.1269440441
-  Coulomb (electron-electron) energy:                              17.5426813422
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00006269       -17.1646470441  2.23E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8200466920
-  Hartree energy:                                                  17.9751962803
-  Exchange-correlation energy:                                     -4.1269431279
-  Coulomb (electron-electron) energy:                              17.5428198089
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00001888       -17.1645906569  5.64E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8199890187
-  Hartree energy:                                                  17.9752123457
-  Exchange-correlation energy:                                     -4.1269427051
-  Coulomb (electron-electron) energy:                              17.5428999948
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00000912       -17.1646318420 -4.12E-05
-
-  *** SCF run converged in    11 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-  Overlap energy of the core charge distribution:               0.00000004463412
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.81998901870656
-  Hartree energy:                                              17.97521234570055
-  Exchange-correlation energy:                                 -4.12694270511884
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54289999483278
-
-  Total energy:                                               -17.16463184199246
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626276                 -0.626276
-       2     H        2          0.686704                  0.313296
-       3     H        2          0.687020                  0.312980
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67259283207214
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.477062                 -0.477062
-       2     H        2          0.762233                  0.237767
-       3     H        2          0.760705                  0.239295
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700027
-     2  H     0.350353
-     3  H     0.349672
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16504199 Y=    1.90758855 Z=   -1.02413533     Total=      2.17140188
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90557169      -0.46815946      -0.32327285      -0.24927576
- Fermi Energy [eV] :   -6.783138
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992537       -0.0000007463
-  Total charge density on r-space grids:       -0.0000023755
-  Total charge density g-space grids:          -0.0000023755
-
-
-  Core Hamiltonian energy:                                         12.8200005019
-  Hartree energy:                                                  17.9752144684
-  Exchange-correlation energy:                                     -4.1269435003
-  Coulomb (electron-electron) energy:                              17.5429568441
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022291    0.262375   -0.138580
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056751    0.678237   -0.356033
-     1       1          gth_ppl      0.010801   -0.130874    0.068283
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010597    0.128731   -0.067075
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119628    1.391586   -0.735784
-     1       1         rho_elec      0.199072   -2.328723    1.232803
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000605    0.001333    0.003614
-
-     2       2          overlap     -0.057995   -0.218081   -0.082144
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165535   -0.583466   -0.246584
-     2       2          gth_ppl      0.030589    0.110923    0.044597
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031387   -0.110711   -0.046710
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022086   -0.073913   -0.033746
-     2       2         rho_elec      0.246436    0.875579    0.364894
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000022    0.000331    0.000306
-
-     3       2          overlap      0.080286   -0.044294    0.220724
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222286   -0.094771    0.602617
-     3       2          gth_ppl     -0.041390    0.019951   -0.112880
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.041984   -0.018020    0.113785
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.028900   -0.009734    0.077001
-     3       2         rho_elec     -0.332167    0.146764   -0.901980
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000101   -0.000105   -0.000733
-
-  Sum of total                       0.000526    0.001560    0.003187
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619031245362
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00002187    -0.00033108    -0.00030600
-      3      2      H           0.00010067     0.00010486     0.00073277
- SUM OF ATOMIC FORCES           0.00007880    -0.00022622     0.00042676     0.00048940
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016470       -0.0000016470
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023320
-  Total charge density g-space grids:          -0.0000023320
-
-
-  Core Hamiltonian energy:                                         13.0941227382
-  Hartree energy:                                                  17.7608047184
-  Exchange-correlation energy:                                     -4.1779586537
-  Coulomb (electron-electron) energy:                              17.8213562604
-        Maximum deviation from MO S-orthonormality                    0.3504E-15
-        Minimum/Maximum MO magnitude              0.8574E+00          0.1789E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.24313246       -17.1559216825 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016060       -0.0000016060
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000022910
-  Total charge density g-space grids:          -0.0000022910
-
-
-  Core Hamiltonian energy:                                         12.5113284725
-  Hartree energy:                                                  17.9794993871
-  Exchange-correlation energy:                                     -4.1352516531
-  Coulomb (electron-electron) energy:                              17.5888226340
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8266E+00          0.1554E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.08484187       -17.4773142789 -3.21E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016360       -0.0000016360
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023210
-  Total charge density g-space grids:          -0.0000023210
-
-
-  Core Hamiltonian energy:                                         12.9228040608
-  Hartree energy:                                                  17.9533616078
-  Exchange-correlation energy:                                     -4.1365308443
-  Coulomb (electron-electron) energy:                              17.6047057637
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8648E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.03303578       -17.0932556610  3.84E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016324       -0.0000016324
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023174
-  Total charge density g-space grids:          -0.0000023174
-
-
-  Core Hamiltonian energy:                                         12.8308664055
-  Hartree energy:                                                  17.9588023332
-  Exchange-correlation energy:                                     -4.1348541033
-  Coulomb (electron-electron) energy:                              17.5938668675
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8562E+00          0.1582E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00640358       -17.1780758500 -8.48E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016334       -0.0000016334
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023184
-  Total charge density g-space grids:          -0.0000023184
-
-
-  Core Hamiltonian energy:                                         12.8499415714
-  Hartree energy:                                                  17.9571952657
-  Exchange-correlation energy:                                     -4.1347678531
-  Coulomb (electron-electron) energy:                              17.5927518843
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1580E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00089136       -17.1605215013  1.76E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016335       -0.0000016335
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023185
-  Total charge density g-space grids:          -0.0000023185
-
-
-  Core Hamiltonian energy:                                         12.8476197353
-  Hartree energy:                                                  17.9564907420
-  Exchange-correlation energy:                                     -4.1346552519
-  Coulomb (electron-electron) energy:                              17.5915527109
-        Maximum deviation from MO S-orthonormality                    0.9389E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1581E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00034962       -17.1634352599 -2.91E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023187
-  Total charge density g-space grids:          -0.0000023187
-
-
-  Core Hamiltonian energy:                                         12.8468868825
-  Hartree energy:                                                  17.9562446580
-  Exchange-correlation energy:                                     -4.1346019565
-  Coulomb (electron-electron) energy:                              17.5908509724
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1581E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00008861       -17.1643609013 -9.26E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-
-  Core Hamiltonian energy:                                         12.8467350606
-  Hartree energy:                                                  17.9562411454
-  Exchange-correlation energy:                                     -4.1345758117
-  Coulomb (electron-electron) energy:                              17.5905148651
-        Maximum deviation from MO S-orthonormality                    0.1233E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1581E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00004162       -17.1644900910 -1.29E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-
-  Core Hamiltonian energy:                                         12.8468120633
-  Hartree energy:                                                  17.9561535883
-  Exchange-correlation energy:                                     -4.1345539117
-  Coulomb (electron-electron) energy:                              17.5901541847
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1581E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00004763       -17.1644787454  1.13E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-
-  Core Hamiltonian energy:                                         12.8467575942
-  Hartree energy:                                                  17.9561680825
-  Exchange-correlation energy:                                     -4.1345479962
-  Coulomb (electron-electron) energy:                              17.5900501395
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1581E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00001375       -17.1645128048 -3.41E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-
-  Core Hamiltonian energy:                                         12.8467961138
-  Hartree energy:                                                  17.9561580090
-  Exchange-correlation energy:                                     -4.1345452513
-  Coulomb (electron-electron) energy:                              17.5899905688
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1581E+01
-    11 Pulay/Diag. 0.50E+00    0.6     0.00000641       -17.1644816139  3.12E-05
-
-  *** SCF run converged in    11 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-  Overlap energy of the core charge distribution:               0.00000006054819
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.84679611378764
-  Hartree energy:                                              17.95615800896868
-  Exchange-correlation energy:                                 -4.13454525128124
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.58999056876948
-
-  Total energy:                                               -17.16448161389157
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625058                 -0.625058
-       2     H        2          0.687457                  0.312543
-       3     H        2          0.687486                  0.312514
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.552                         -0.552
-      2       H      2       1.000          0.724                          0.276
-      3       H      2       1.000          0.724                          0.276
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.70528416569326
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.472121                 -0.472121
-       2     H        2          0.763691                  0.236309
-       3     H        2          0.764189                  0.235811
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.702788
-     2  H     0.351315
-     3  H     0.351471
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.15241724 Y=    1.90650415 Z=   -1.02434734     Total=      2.16962590
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90929924      -0.47045693      -0.32429963      -0.25007082
- Fermi Energy [eV] :   -6.804773
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016336       -0.0000016336
-  Core density on regular grids:                7.9999993150       -0.0000006850
-  Total charge density on r-space grids:       -0.0000023186
-  Total charge density g-space grids:          -0.0000023186
-
-
-  Core Hamiltonian energy:                                         12.8467900838
-  Hartree energy:                                                  17.9561570257
-  Exchange-correlation energy:                                     -4.1345426309
-  Coulomb (electron-electron) energy:                              17.5899455359
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.021551    0.266931   -0.142799
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056274    0.693820   -0.371880
-     1       1          gth_ppl      0.010992   -0.134823    0.072377
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010836    0.132867   -0.071317
-     1       1     core_overlap     -0.000000    0.000001   -0.000000
-     1       1         rho_core     -0.113255    1.396119   -0.745448
-     1       1         rho_elec      0.189585   -2.347482    1.255688
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total     -0.001340    0.007433   -0.003379
-
-     2       2          overlap     -0.060105   -0.220829   -0.081705
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.172032   -0.593476   -0.246573
-     2       2          gth_ppl      0.032040    0.113592    0.044908
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.033017   -0.113725   -0.047360
-     2       2     core_overlap     -0.000000   -0.000001   -0.000000
-     2       2         rho_core     -0.024532   -0.081307   -0.037580
-     2       2         rho_elec      0.256200    0.890512    0.364987
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.001446   -0.005234   -0.003322
-
-     3       2          overlap      0.081656   -0.046102    0.224504
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.228306   -0.100345    0.618453
-     3       2          gth_ppl     -0.043032    0.021231   -0.117285
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.043853   -0.019142    0.118676
-     3       2     core_overlap      0.000000   -0.000000    0.000001
-     3       2         rho_core      0.034133   -0.011504    0.090112
-     3       2         rho_elec     -0.340958    0.154927   -0.925155
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.003959   -0.000935    0.009306
-
-  Sum of total                       0.001173    0.001265    0.002604
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164486006851885
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00144552     0.00523374     0.00332230
-      3      2      H          -0.00395867     0.00093457    -0.00930607
- SUM OF ATOMIC FORCES          -0.00251315     0.00616831    -0.00598377     0.00895374
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016261       -0.0000016261
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023698
-  Total charge density g-space grids:          -0.0000023698
-
-
-  Core Hamiltonian energy:                                         12.7447903289
-  Hartree energy:                                                  18.0376245069
-  Exchange-correlation energy:                                     -4.1132775494
-  Coulomb (electron-electron) energy:                              17.4695276375
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1527E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.07062537       -17.1637532139 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016392       -0.0000016392
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023829
-  Total charge density g-space grids:          -0.0000023829
-
-
-  Core Hamiltonian energy:                                         12.9345447352
-  Hartree energy:                                                  17.9649627210
-  Exchange-correlation energy:                                     -4.1272848807
-  Coulomb (electron-electron) energy:                              17.5462069855
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8686E+00          0.1579E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.02871434       -17.0606679249  1.03E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016287       -0.0000016287
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023724
-  Total charge density g-space grids:          -0.0000023724
-
-
-  Core Hamiltonian energy:                                         12.7965567826
-  Hartree energy:                                                  17.9742352238
-  Exchange-correlation energy:                                     -4.1268867842
-  Coulomb (electron-electron) energy:                              17.5415032728
-        Maximum deviation from MO S-orthonormality                    0.3553E-14
-        Minimum/Maximum MO magnitude              0.8556E+00          0.1575E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.01078719       -17.1889852782 -1.28E-01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8263464365
-  Hartree energy:                                                  17.9729203916
-  Exchange-correlation energy:                                     -4.1274093212
-  Coulomb (electron-electron) energy:                              17.5449326640
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00191652       -17.1610329933  2.80E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023733
-  Total charge density g-space grids:          -0.0000023733
-
-
-  Core Hamiltonian energy:                                         12.8207953842
-  Hartree energy:                                                  17.9734839352
-  Exchange-correlation energy:                                     -4.1274326595
-  Coulomb (electron-electron) energy:                              17.5453247313
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00030590       -17.1660438404 -5.01E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8215860273
-  Hartree energy:                                                  17.9737471241
-  Exchange-correlation energy:                                     -4.1274615386
-  Coulomb (electron-electron) energy:                              17.5457383021
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00012515       -17.1650188875  1.02E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218584861
-  Hartree energy:                                                  17.9738290181
-  Exchange-correlation energy:                                     -4.1274724377
-  Coulomb (electron-electron) energy:                              17.5459756875
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00003194       -17.1646754338  3.43E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8219022906
-  Hartree energy:                                                  17.9738353459
-  Exchange-correlation energy:                                     -4.1274772463
-  Coulomb (electron-electron) energy:                              17.5460993614
-        Maximum deviation from MO S-orthonormality                    0.1360E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00001694       -17.1646301101  4.53E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218796031
-  Hartree energy:                                                  17.9738654032
-  Exchange-correlation energy:                                     -4.1274803582
-  Coulomb (electron-electron) energy:                              17.5462160220
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     9 Pulay/Diag. 0.50E+00    0.6     0.00001609       -17.1646258522  4.26E-06
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218991188
-  Hartree energy:                                                  17.9738598065
-  Exchange-correlation energy:                                     -4.1274806058
-  Coulomb (electron-electron) energy:                              17.5462508594
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-    10 Pulay/Diag. 0.50E+00    0.6     0.00000478       -17.1646121808  1.37E-05
-
-  *** SCF run converged in    10 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-  Overlap energy of the core charge distribution:               0.00000004560945
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82189911881336
-  Hartree energy:                                              17.97385980647512
-  Exchange-correlation energy:                                 -4.12748060578110
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54625085936642
-
-  Total energy:                                               -17.16461218079801
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626193                 -0.626193
-       2     H        2          0.686757                  0.313243
-       3     H        2          0.687050                  0.312950
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67489397998521
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476714                 -0.476714
-       2     H        2          0.762338                  0.237662
-       3     H        2          0.760949                  0.239051
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700221
-     2  H     0.350420
-     3  H     0.349798
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16414640 Y=    1.90751120 Z=   -1.02415111     Total=      2.17127348
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583320      -0.46832172      -0.32334388      -0.24933064
- Fermi Energy [eV] :   -6.784632
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218848490
-  Hartree energy:                                                  17.9738665612
-  Exchange-correlation energy:                                     -4.1274807545
-  Coulomb (electron-electron) energy:                              17.5462841770
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022240    0.262698   -0.138878
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056720    0.679338   -0.357147
-     1       1          gth_ppl      0.010814   -0.131152    0.068568
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010614    0.129024   -0.067373
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119176    1.391903   -0.736463
-     1       1         rho_elec      0.198407   -2.330054    1.234430
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000471    0.001757    0.003136
-
-     2       2          overlap     -0.058143   -0.218277   -0.082114
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165992   -0.584178   -0.246589
-     2       2          gth_ppl      0.030691    0.111113    0.044620
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031502   -0.110926   -0.046758
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022254   -0.074430   -0.034017
-     2       2         rho_elec      0.247123    0.876643    0.364908
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000077   -0.000056    0.000051
-
-     3       2          overlap      0.080383   -0.044421    0.220992
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222712   -0.095160    0.603736
-     3       2          gth_ppl     -0.041505    0.020040   -0.113188
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042116   -0.018098    0.114131
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029262   -0.009854    0.077924
-     3       2         rho_elec     -0.332788    0.147334   -0.903618
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000181   -0.000159   -0.000022
-
-  Sum of total                       0.000574    0.001542    0.003165
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619844525824
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00007723     0.00005570    -0.00005096
-      3      2      H          -0.00018055     0.00015926     0.00002228
- SUM OF ATOMIC FORCES          -0.00010332     0.00021496    -0.00002867     0.00024022
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016263       -0.0000016263
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023700
-  Total charge density g-space grids:          -0.0000023700
-
-
-  Core Hamiltonian energy:                                         12.7961608658
-  Hartree energy:                                                  17.9950912826
-  Exchange-correlation energy:                                     -4.1228978747
-  Coulomb (electron-electron) energy:                              17.5216574434
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8576E+00          0.1559E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.02136322       -17.1645362267 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016318       -0.0000016318
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023754
-  Total charge density g-space grids:          -0.0000023754
-
-
-  Core Hamiltonian energy:                                         12.8593531312
-  Hartree energy:                                                  17.9708934492
-  Exchange-correlation energy:                                     -4.1275133511
-  Coulomb (electron-electron) energy:                              17.5469008627
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8615E+00          0.1574E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00960997       -17.1301572711  3.44E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8132514337
-  Hartree energy:                                                  17.9738388597
-  Exchange-correlation energy:                                     -4.1273318918
-  Coulomb (electron-electron) energy:                              17.5450312687
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8572E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00342790       -17.1731320987 -4.30E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023733
-  Total charge density g-space grids:          -0.0000023733
-
-
-  Core Hamiltonian energy:                                         12.8229611594
-  Hartree energy:                                                  17.9735795534
-  Exchange-correlation energy:                                     -4.1274620086
-  Coulomb (electron-electron) energy:                              17.5459106559
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00053858       -17.1638117961  9.32E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8215915440
-  Hartree energy:                                                  17.9737403182
-  Exchange-correlation energy:                                     -4.1274697891
-  Coulomb (electron-electron) energy:                              17.5460277114
-        Maximum deviation from MO S-orthonormality                    0.3775E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00009558       -17.1650284272 -1.22E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218198406
-  Hartree energy:                                                  17.9738147889
-  Exchange-correlation energy:                                     -4.1274791440
-  Coulomb (electron-electron) energy:                              17.5461503612
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00003751       -17.1647350148  2.93E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218966583
-  Hartree energy:                                                  17.9738414166
-  Exchange-correlation energy:                                     -4.1274830403
-  Coulomb (electron-electron) energy:                              17.5462238541
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001011       -17.1646354657  9.95E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8219126838
-  Hartree energy:                                                  17.9738417535
-  Exchange-correlation energy:                                     -4.1274847854
-  Coulomb (electron-electron) energy:                              17.5462605046
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000481       -17.1646208484  1.46E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-  Overlap energy of the core charge distribution:               0.00000004561947
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82191268380875
-  Hartree energy:                                              17.97384175350572
-  Exchange-correlation energy:                                 -4.12748478540555
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54626050462851
-
-  Total energy:                                               -17.16462084838644
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626195                 -0.626195
-       2     H        2          0.686756                  0.313244
-       3     H        2          0.687049                  0.312951
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67491722094079
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476711                 -0.476711
-       2     H        2          0.762338                  0.237662
-       3     H        2          0.760950                  0.239050
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700227
-     2  H     0.350422
-     3  H     0.349802
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16413788 Y=    1.90751916 Z=   -1.02415754     Total=      2.17128286
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583877      -0.46832632      -0.32334774      -0.24933422
- Fermi Energy [eV] :   -6.784729
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8219035773
-  Hartree energy:                                                  17.9738534190
-  Exchange-correlation energy:                                     -4.1274863406
-  Coulomb (electron-electron) energy:                              17.5463190246
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022240    0.262703   -0.138882
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056720    0.679349   -0.357158
-     1       1          gth_ppl      0.010815   -0.131155    0.068571
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010615    0.129027   -0.067376
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119170    1.391907   -0.736469
-     1       1         rho_elec      0.198399   -2.330070    1.234446
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000469    0.001762    0.003131
-
-     2       2          overlap     -0.058145   -0.218280   -0.082114
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165997   -0.584186   -0.246589
-     2       2          gth_ppl      0.030692    0.111115    0.044620
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031503   -0.110928   -0.046759
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022255   -0.074435   -0.034020
-     2       2         rho_elec      0.247130    0.876654    0.364910
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000078   -0.000060    0.000048
-
-     3       2          overlap      0.080385   -0.044423    0.220996
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222716   -0.095164    0.603747
-     3       2          gth_ppl     -0.041506    0.020041   -0.113192
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042118   -0.018099    0.114135
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029266   -0.009855    0.077933
-     3       2         rho_elec     -0.332795    0.147340   -0.903635
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000184   -0.000160   -0.000014
-
-  Sum of total                       0.000575    0.001542    0.003165
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619844622784
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00007844     0.00006016    -0.00004806
-      3      2      H          -0.00018363     0.00015984     0.00001448
- SUM OF ATOMIC FORCES          -0.00010519     0.00022000    -0.00003358     0.00024616
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016321       -0.0000016321
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023758
-  Total charge density g-space grids:          -0.0000023758
-
-
-  Core Hamiltonian energy:                                         12.8518136981
-  Hartree energy:                                                  17.9494183687
-  Exchange-correlation energy:                                     -4.1328423738
-  Coulomb (electron-electron) energy:                              17.5750989601
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1588E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.02645495       -17.1645008073 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016264       -0.0000016264
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023700
-  Total charge density g-space grids:          -0.0000023700
-
-
-  Core Hamiltonian energy:                                         12.7789816376
-  Hartree energy:                                                  17.9771774268
-  Exchange-correlation energy:                                     -4.1275086878
-  Coulomb (electron-electron) energy:                              17.5459132953
-        Maximum deviation from MO S-orthonormality                    0.3775E-14
-        Minimum/Maximum MO magnitude              0.8540E+00          0.1568E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.01099479       -17.2042401237 -3.97E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023733
-  Total charge density g-space grids:          -0.0000023733
-
-
-  Core Hamiltonian energy:                                         12.8318523214
-  Hartree energy:                                                  17.9737489339
-  Exchange-correlation energy:                                     -4.1277004486
-  Coulomb (electron-electron) energy:                              17.5479857337
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8589E+00          0.1570E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00403937       -17.1549896936  4.93E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8204594725
-  Hartree energy:                                                  17.9741635185
-  Exchange-correlation energy:                                     -4.1275280571
-  Coulomb (electron-electron) energy:                              17.5468426427
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00068028       -17.1657955664 -1.08E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8223081190
-  Hartree energy:                                                  17.9739685642
-  Exchange-correlation energy:                                     -4.1275173507
-  Coulomb (electron-electron) energy:                              17.5467013451
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00011138       -17.1641311678  1.66E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8220290693
-  Hartree energy:                                                  17.9738793702
-  Exchange-correlation energy:                                     -4.1275040759
-  Coulomb (electron-electron) energy:                              17.5465516055
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00004418       -17.1644861367 -3.55E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8219363566
-  Hartree energy:                                                  17.9738487040
-  Exchange-correlation energy:                                     -4.1274980210
-  Coulomb (electron-electron) energy:                              17.5464641224
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00001123       -17.1646034607 -1.17E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8219179062
-  Hartree energy:                                                  17.9738481259
-  Exchange-correlation energy:                                     -4.1274950938
-  Coulomb (electron-electron) energy:                              17.5464207710
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     8 Pulay/Diag. 0.50E+00    0.6     0.00000553       -17.1646195619 -1.61E-05
-
-  *** SCF run converged in     8 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004562944
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82191790622864
-  Hartree energy:                                              17.97384812588499
-  Exchange-correlation energy:                                 -4.12749509375833
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54642077097708
-
-  Total energy:                                               -17.16461956193009
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626180                 -0.626180
-       2     H        2          0.686763                  0.313237
-       3     H        2          0.687057                  0.312943
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67494494899152
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476702                 -0.476702
-       2     H        2          0.762341                  0.237659
-       3     H        2          0.760956                  0.239044
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700210
-     2  H     0.350416
-     3  H     0.349792
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16412037 Y=    1.90747543 Z=   -1.02412081     Total=      2.17122580
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90582637      -0.46831267      -0.32333204      -0.24931904
- Fermi Energy [eV] :   -6.784316
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8219280169
-  Hartree energy:                                                  17.9738344469
-  Exchange-correlation energy:                                     -4.1274918080
-  Coulomb (electron-electron) energy:                              17.5463508966
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022239    0.262700   -0.138882
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056719    0.679359   -0.357169
-     1       1          gth_ppl      0.010815   -0.131158    0.068574
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010615    0.129029   -0.067378
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119166    1.391906   -0.736476
-     1       1         rho_elec      0.198392   -2.330074    1.234459
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000468    0.001763    0.003127
-
-     2       2          overlap     -0.058145   -0.218277   -0.082111
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166001   -0.584191   -0.246588
-     2       2          gth_ppl      0.030693    0.111116    0.044620
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031504   -0.110930   -0.046759
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022257   -0.074441   -0.034021
-     2       2         rho_elec      0.247135    0.876662    0.364906
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000078   -0.000061    0.000047
-
-     3       2          overlap      0.080384   -0.044423    0.220993
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222720   -0.095167    0.603757
-     3       2          gth_ppl     -0.041507    0.020041   -0.113194
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042118   -0.018099    0.114137
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029270   -0.009858    0.077944
-     3       2         rho_elec     -0.332799    0.147346   -0.903648
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000185   -0.000160   -0.000010
-
-  Sum of total                       0.000575    0.001541    0.003165
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619844558686
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00007842     0.00006106    -0.00004713
-      3      2      H          -0.00018542     0.00016032     0.00001007
- SUM OF ATOMIC FORCES          -0.00010699     0.00022138    -0.00003705     0.00024866
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       5        ***
- *******************************************************************************
-
- --------  Informations at step =     7 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1646198446
-  Real energy change         =        -0.0000008134
-  Decrease in energy         =                  YES
-  Used time                  =               61.611
-
-  Convergence check :
-  Max. step size             =         0.0014228446
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0006717304
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                  YES
-  Max. gradient              =         0.0006671286
-  Conv. limit for gradients  =         0.0010000000
-  Conv. in gradients         =                  YES
-  RMS gradient               =         0.0003149540
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016286       -0.0000016286
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023723
-  Total charge density g-space grids:          -0.0000023723
-
-
-  Core Hamiltonian energy:                                         12.8119862984
-  Hartree energy:                                                  17.9819946310
-  Exchange-correlation energy:                                     -4.1256969676
-  Coulomb (electron-electron) energy:                              17.5366845516
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1566E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00878424       -17.1646065386 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016305       -0.0000016305
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023742
-  Total charge density g-space grids:          -0.0000023742
-
-
-  Core Hamiltonian energy:                                         12.8362797970
-  Hartree energy:                                                  17.9727164363
-  Exchange-correlation energy:                                     -4.1274798510
-  Coulomb (electron-electron) energy:                              17.5464403703
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8594E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00367811       -17.1513741181  1.32E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8186059798
-  Hartree energy:                                                  17.9738743933
-  Exchange-correlation energy:                                     -4.1274180678
-  Coulomb (electron-electron) energy:                              17.5457685738
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00134365       -17.1678281950 -1.65E-02
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8223916848
-  Hartree energy:                                                  17.9737393547
-  Exchange-correlation energy:                                     -4.1274761460
-  Coulomb (electron-electron) energy:                              17.5461537867
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00022566       -17.1642356067  3.59E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8217760689
-  Hartree energy:                                                  17.9738056976
-  Exchange-correlation energy:                                     -4.1274793782
-  Coulomb (electron-electron) energy:                              17.5462011787
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00003763       -17.1647881120 -5.53E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8218703711
-  Hartree energy:                                                  17.9738365958
-  Exchange-correlation energy:                                     -4.1274833215
-  Coulomb (electron-electron) energy:                              17.5462513563
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00001511       -17.1646668549  1.21E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8219023953
-  Hartree energy:                                                  17.9738469282
-  Exchange-correlation energy:                                     -4.1274849452
-  Coulomb (electron-electron) energy:                              17.5462806187
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     7 Pulay/Diag. 0.50E+00    0.6     0.00000390       -17.1646261219  4.07E-05
-
-  *** SCF run converged in     7 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-  Overlap energy of the core charge distribution:               0.00000004561947
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82190239533294
-  Hartree energy:                                              17.97384692821763
-  Exchange-correlation energy:                                 -4.12748494519351
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54628061872359
-
-  Total energy:                                               -17.16462612193830
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_7.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626194                 -0.626194
-       2     H        2          0.686756                  0.313244
-       3     H        2          0.687050                  0.312950
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67492255144554
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476711                 -0.476711
-       2     H        2          0.762338                  0.237662
-       3     H        2          0.760951                  0.239049
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700224
-     2  H     0.350421
-     3  H     0.349801
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16413794 Y=    1.90751254 Z=   -1.02415454     Total=      2.17127563
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583643      -0.46832383      -0.32334506      -0.24933174
- Fermi Energy [eV] :   -6.784662
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8219083478
-  Hartree energy:                                                  17.9738493326
-  Exchange-correlation energy:                                     -4.1274870248
-  Coulomb (electron-electron) energy:                              17.5463226983
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022240    0.262702   -0.138881
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056719    0.679349   -0.357158
-     1       1          gth_ppl      0.010815   -0.131155    0.068571
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010615    0.129027   -0.067376
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119172    1.391904   -0.736471
-     1       1         rho_elec      0.198400   -2.330066    1.234448
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000469    0.001761    0.003132
-
-     2       2          overlap     -0.058145   -0.218279   -0.082114
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.165997   -0.584185   -0.246589
-     2       2          gth_ppl      0.030692    0.111115    0.044620
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031503   -0.110928   -0.046758
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022255   -0.074434   -0.034020
-     2       2         rho_elec      0.247130    0.876653    0.364909
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000078   -0.000060    0.000048
-
-     3       2          overlap      0.080385   -0.044423    0.220995
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.222716   -0.095164    0.603747
-     3       2          gth_ppl     -0.041506    0.020041   -0.113192
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042117   -0.018099    0.114135
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029266   -0.009855    0.077933
-     3       2         rho_elec     -0.332794    0.147340   -0.903634
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000183   -0.000160   -0.000015
-
-  Sum of total                       0.000575    0.001542    0.003165
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619844627950
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00007831     0.00005980    -0.00004827
-      3      2      H          -0.00018343     0.00015976     0.00001503
- SUM OF ATOMIC FORCES          -0.00010512     0.00021956    -0.00003324     0.00024569
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      8
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8230935712
-  Hartree energy:                                                  17.9728804199
-  Exchange-correlation energy:                                     -4.1277031381
-  Coulomb (electron-electron) energy:                              17.5474919621
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00109478       -17.1646196473 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8201563559
-  Hartree energy:                                                  17.9740001917
-  Exchange-correlation energy:                                     -4.1274867345
-  Coulomb (electron-electron) energy:                              17.5463036781
-        Maximum deviation from MO S-orthonormality                    0.1415E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00044852       -17.1662206872 -1.60E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8223114149
-  Hartree energy:                                                  17.9738506987
-  Exchange-correlation energy:                                     -4.1274946759
-  Coulomb (electron-electron) energy:                              17.5463843356
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00015469       -17.1642230626  2.00E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8218532190
-  Hartree energy:                                                  17.9738649225
-  Exchange-correlation energy:                                     -4.1274877753
-  Coulomb (electron-electron) energy:                              17.5463386325
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00002506       -17.1646601342 -4.37E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8219224165
-  Hartree energy:                                                  17.9738567869
-  Exchange-correlation energy:                                     -4.1274873338
-  Coulomb (electron-electron) energy:                              17.5463327208
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000442       -17.1645986306  6.15E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004561947
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82192241648704
-  Hartree energy:                                              17.97385678692621
-  Exchange-correlation energy:                                 -4.12748733376785
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54633272078548
-
-  Total energy:                                               -17.16459863064997
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626188                 -0.626188
-       2     H        2          0.686759                  0.313241
-       3     H        2          0.687053                  0.312947
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67492464933034
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476709                 -0.476709
-       2     H        2          0.762339                  0.237661
-       3     H        2          0.760952                  0.239048
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700217
-     2  H     0.350419
-     3  H     0.349796
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16413292 Y=    1.90749702 Z=   -1.02413655     Total=      2.17125313
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583020      -0.46831756      -0.32333836      -0.24932528
- Fermi Energy [eV] :   -6.784486
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164598630649969
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218594491
-  Hartree energy:                                                  17.9738722448
-  Exchange-correlation energy:                                     -4.1274612799
-  Coulomb (electron-electron) energy:                              17.5461540859
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00082029       -17.1646200864 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8214847521
-  Hartree energy:                                                  17.9740162081
-  Exchange-correlation energy:                                     -4.1274344225
-  Coulomb (electron-electron) energy:                              17.5459985856
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00006429       -17.1648239627 -2.04E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8217840126
-  Hartree energy:                                                  17.9739541729
-  Exchange-correlation energy:                                     -4.1274440527
-  Coulomb (electron-electron) energy:                              17.5460500042
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00002977       -17.1645963676  2.28E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8216555744
-  Hartree energy:                                                  17.9739867313
-  Exchange-correlation energy:                                     -4.1274377325
-  Coulomb (electron-electron) energy:                              17.5460138373
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001465       -17.1646859271 -8.96E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8217251716
-  Hartree energy:                                                  17.9739855477
-  Exchange-correlation energy:                                     -4.1274377020
-  Coulomb (electron-electron) energy:                              17.5460131618
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000060       -17.1646174831  6.84E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004553109
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82172517161861
-  Hartree energy:                                              17.97398554767934
-  Exchange-correlation energy:                                 -4.12743770198622
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54601316177043
-
-  Total energy:                                               -17.16461748307201
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626115                 -0.626115
-       2     H        2          0.686796                  0.313204
-       3     H        2          0.687089                  0.312911
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67464713108240
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476751                 -0.476751
-       2     H        2          0.762313                  0.237687
-       3     H        2          0.760935                  0.239065
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700057
-     2  H     0.350337
-     3  H     0.349718
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16443099 Y=    1.90819869 Z=   -1.02401988     Total=      2.17183713
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584044      -0.46824182      -0.32340537      -0.24933202
- Fermi Energy [eV] :   -6.784669
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164617483072014
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992562       -0.0000007438
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8213673184
-  Hartree energy:                                                  17.9742513059
-  Exchange-correlation energy:                                     -4.1273484354
-  Coulomb (electron-electron) energy:                              17.5454536882
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00031364       -17.1646203116 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992562       -0.0000007438
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8215240995
-  Hartree energy:                                                  17.9741908503
-  Exchange-correlation energy:                                     -4.1273595541
-  Coulomb (electron-electron) energy:                              17.5455179270
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00002708       -17.1645351049  8.52E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992562       -0.0000007438
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8213988224
-  Hartree energy:                                                  17.9742145717
-  Exchange-correlation energy:                                     -4.1273557404
-  Coulomb (electron-electron) energy:                              17.5454974912
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00001165       -17.1646328469 -9.77E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992562       -0.0000007438
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8214484376
-  Hartree energy:                                                  17.9742030474
-  Exchange-correlation energy:                                     -4.1273579790
-  Coulomb (electron-electron) energy:                              17.5455103206
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00000512       -17.1645969945  3.59E-05
-
-  *** SCF run converged in     4 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992562       -0.0000007438
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-  Overlap energy of the core charge distribution:               0.00000004538719
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82144843762313
-  Hartree energy:                                              17.97420304744862
-  Exchange-correlation energy:                                 -4.12735797903980
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54551032064212
-
-  Total energy:                                               -17.16459699449569
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.625997                 -0.625997
-       2     H        2          0.686855                  0.313145
-       3     H        2          0.687148                  0.312852
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67420200638246
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476820                 -0.476820
-       2     H        2          0.762272                  0.237728
-       3     H        2          0.760908                  0.239092
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699797
-     2  H     0.350205
-     3  H     0.349590
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16491069 Y=    1.90933138 Z=   -1.02382365     Total=      2.17277627
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585448      -0.46811676      -0.32351132      -0.24934064
- Fermi Energy [eV] :   -6.784904
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164596994495689
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8213879737
-  Hartree energy:                                                  17.9742542001
-  Exchange-correlation energy:                                     -4.1273708664
-  Coulomb (electron-electron) energy:                              17.5455816703
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00283350       -17.1646191929 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8224347364
-  Hartree energy:                                                  17.9738552894
-  Exchange-correlation energy:                                     -4.1274488330
-  Coulomb (electron-electron) energy:                              17.5460470599
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00019374       -17.1640493075  5.70E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8215320772
-  Hartree energy:                                                  17.9741035220
-  Exchange-correlation energy:                                     -4.1274126796
-  Coulomb (electron-electron) energy:                              17.5458639686
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00009749       -17.1646675808 -6.18E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219788225
-  Hartree energy:                                                  17.9739763612
-  Exchange-correlation energy:                                     -4.1274374804
-  Coulomb (electron-electron) energy:                              17.5460045879
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00005653       -17.1643727971  2.95E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8217131448
-  Hartree energy:                                                  17.9739821553
-  Exchange-correlation energy:                                     -4.1274373822
-  Coulomb (electron-electron) energy:                              17.5460061207
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000194       -17.1646325824 -2.60E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004553109
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82171314483703
-  Hartree energy:                                              17.97398215526517
-  Exchange-correlation energy:                                 -4.12743738215230
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54600612071463
-
-  Total energy:                                               -17.16463258243385
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626115                 -0.626115
-       2     H        2          0.686795                  0.313205
-       3     H        2          0.687089                  0.312911
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67464421981141
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476752                 -0.476752
-       2     H        2          0.762313                  0.237687
-       3     H        2          0.760935                  0.239065
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700059
-     2  H     0.350338
-     3  H     0.349718
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16443130 Y=    1.90820507 Z=   -1.02402067     Total=      2.17184313
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584120      -0.46824261      -0.32340640      -0.24933291
- Fermi Energy [eV] :   -6.784694
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8217207947
-  Hartree energy:                                                  17.9739868187
-  Exchange-correlation energy:                                     -4.1274372812
-  Coulomb (electron-electron) energy:                              17.5460100288
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022284    0.262816   -0.138883
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056842    0.679682   -0.357198
-     1       1          gth_ppl      0.010837   -0.131197    0.068569
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010633    0.129022   -0.067350
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119376    1.392168   -0.736283
-     1       1         rho_elec      0.198771   -2.330840    1.234316
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000473    0.001652    0.003171
-
-     2       2          overlap     -0.058205   -0.218263   -0.082018
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166166   -0.584141   -0.246301
-     2       2          gth_ppl      0.030720    0.111091    0.044564
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031527   -0.110872   -0.046698
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022254   -0.074359   -0.034032
-     2       2         rho_elec      0.247377    0.876546    0.364484
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000054    0.000003   -0.000001
-
-     3       2          overlap      0.080489   -0.044553    0.220901
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223008   -0.095542    0.603499
-     3       2          gth_ppl     -0.041557    0.020106   -0.113134
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042159   -0.018150    0.114048
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029263   -0.009804    0.077891
-     3       2         rho_elec     -0.333220    0.147879   -0.903228
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000143   -0.000065   -0.000023
-
-  Sum of total                       0.000562    0.001591    0.003147
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620168163019
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00005415    -0.00000331     0.00000086
-      3      2      H          -0.00014338     0.00006500     0.00002295
- SUM OF ATOMIC FORCES          -0.00008923     0.00006168     0.00002381     0.00011106
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023733
-  Total charge density g-space grids:          -0.0000023733
-
-
-  Core Hamiltonian energy:                                         12.8221546074
-  Hartree energy:                                                  17.9736303045
-  Exchange-correlation energy:                                     -4.1275118650
-  Coulomb (electron-electron) energy:                              17.5464947794
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1573E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00484643       -17.1646174536 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023732
-  Total charge density g-space grids:          -0.0000023732
-
-
-  Core Hamiltonian energy:                                         12.8203572345
-  Hartree energy:                                                  17.9743139645
-  Exchange-correlation energy:                                     -4.1273786553
-  Coulomb (electron-electron) energy:                              17.5456997175
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00033211       -17.1655979567 -9.81E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023735
-  Total charge density g-space grids:          -0.0000023735
-
-
-  Core Hamiltonian energy:                                         12.8219012016
-  Hartree energy:                                                  17.9738912726
-  Exchange-correlation energy:                                     -4.1274406992
-  Coulomb (electron-electron) energy:                              17.5460138322
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00016712       -17.1645387255  1.06E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023734
-  Total charge density g-space grids:          -0.0000023734
-
-
-  Core Hamiltonian energy:                                         12.8211374747
-  Hartree energy:                                                  17.9741083437
-  Exchange-correlation energy:                                     -4.1273984115
-  Coulomb (electron-electron) energy:                              17.5457740639
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00009627       -17.1650430935 -5.04E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023734
-  Total charge density g-space grids:          -0.0000023734
-
-
-  Core Hamiltonian energy:                                         12.8215907391
-  Hartree energy:                                                  17.9740985635
-  Exchange-correlation energy:                                     -4.1273985071
-  Coulomb (electron-electron) energy:                              17.5457713583
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000323       -17.1645997049  4.43E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023734
-  Total charge density g-space grids:          -0.0000023734
-
-  Overlap energy of the core charge distribution:               0.00000004545927
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82159073913375
-  Hartree energy:                                              17.97409856348975
-  Exchange-correlation energy:                                 -4.12739850706939
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54577135832242
-
-  Total energy:                                               -17.16459970490146
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626056                 -0.626056
-       2     H        2          0.686826                  0.313174
-       3     H        2          0.687118                  0.312882
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67442928105356
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476786                 -0.476786
-       2     H        2          0.762293                  0.237707
-       3     H        2          0.760922                  0.239078
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699924
-     2  H     0.350269
-     3  H     0.349653
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16467078 Y=    1.90875656 Z=   -1.02392109     Total=      2.17229889
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584654      -0.46817831      -0.32345705      -0.24933521
- Fermi Energy [eV] :   -6.784756
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023734
-  Total charge density g-space grids:          -0.0000023734
-
-
-  Core Hamiltonian energy:                                         12.8215777743
-  Hartree energy:                                                  17.9740908780
-  Exchange-correlation energy:                                     -4.1273984547
-  Coulomb (electron-electron) energy:                              17.5457645688
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022320    0.262909   -0.138885
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.056942    0.679953   -0.357229
-     1       1          gth_ppl      0.010855   -0.131231    0.068568
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010647    0.129018   -0.067329
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119537    1.392374   -0.736140
-     1       1         rho_elec      0.199068   -2.331459    1.234219
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000476    0.001565    0.003204
-
-     2       2          overlap     -0.058254   -0.218250   -0.081941
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166302   -0.584105   -0.246069
-     2       2          gth_ppl      0.030743    0.111072    0.044519
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031546   -0.110826   -0.046649
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022252   -0.074297   -0.034043
-     2       2         rho_elec      0.247576    0.876460    0.364142
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000035    0.000053   -0.000041
-
-     3       2          overlap      0.080574   -0.044659    0.220826
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223243   -0.095848    0.603298
-     3       2          gth_ppl     -0.041598    0.020158   -0.113087
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042193   -0.018192    0.113978
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029260   -0.009763    0.077855
-     3       2         rho_elec     -0.333563    0.148315   -0.902900
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000110    0.000012   -0.000030
-
-  Sum of total                       0.000552    0.001630    0.003133
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620302933969
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00003507    -0.00005347     0.00004092
-      3      2      H          -0.00011049    -0.00001206     0.00002977
- SUM OF ATOMIC FORCES          -0.00007542    -0.00006553     0.00007069     0.00012239
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016300       -0.0000016300
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8210783127
-  Hartree energy:                                                  17.9744853472
-  Exchange-correlation energy:                                     -4.1272920814
-  Coulomb (electron-electron) energy:                              17.5450811589
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1569E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00340116       -17.1646189220 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016300       -0.0000016300
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8223235396
-  Hartree energy:                                                  17.9740105779
-  Exchange-correlation energy:                                     -4.1273848446
-  Coulomb (electron-electron) energy:                              17.5456363877
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00023344       -17.1639412276  6.78E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8212419714
-  Hartree energy:                                                  17.9743118957
-  Exchange-correlation energy:                                     -4.1273407307
-  Coulomb (electron-electron) energy:                              17.5454136203
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00011756       -17.1646773641 -7.36E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8217798764
-  Hartree energy:                                                  17.9741585418
-  Exchange-correlation energy:                                     -4.1273705959
-  Coulomb (electron-electron) energy:                              17.5455827683
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00006771       -17.1643226782  3.55E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214603456
-  Hartree energy:                                                  17.9741655921
-  Exchange-correlation energy:                                     -4.1273704615
-  Coulomb (electron-electron) energy:                              17.5455845569
-        Maximum deviation from MO S-orthonormality                    0.7173E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000220       -17.1646350243 -3.12E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-  Overlap energy of the core charge distribution:               0.00000004541009
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82146034561245
-  Hartree energy:                                              17.97416559210067
-  Exchange-correlation energy:                                 -4.12737046151162
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54558455691937
-
-  Total energy:                                               -17.16463502430324
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626016                 -0.626016
-       2     H        2          0.686846                  0.313154
-       3     H        2          0.687138                  0.312862
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67427065051047
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476810                 -0.476810
-       2     H        2          0.762278                  0.237722
-       3     H        2          0.760912                  0.239088
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699840
-     2  H     0.350227
-     3  H     0.349611
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16483530 Y=    1.90915833 Z=   -1.02385610     Total=      2.17263378
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585290      -0.46813725      -0.32349541      -0.24934003
- Fermi Energy [eV] :   -6.784887
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214695070
-  Hartree energy:                                                  17.9741709993
-  Exchange-correlation energy:                                     -4.1273703352
-  Coulomb (electron-electron) energy:                              17.5455891399
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022345    0.262973   -0.138886
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057009    0.680136   -0.357249
-     1       1          gth_ppl      0.010867   -0.131254    0.068566
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010657    0.129015   -0.067314
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119654    1.392523   -0.736031
-     1       1         rho_elec      0.199276   -2.331889    1.234140
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000478    0.001505    0.003226
-
-     2       2          overlap     -0.058288   -0.218242   -0.081889
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166395   -0.584080   -0.245910
-     2       2          gth_ppl      0.030758    0.111059    0.044488
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031559   -0.110795   -0.046615
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022251   -0.074254   -0.034050
-     2       2         rho_elec      0.247714    0.876400    0.363908
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000022    0.000088   -0.000068
-
-     3       2          overlap      0.080633   -0.044731    0.220775
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223404   -0.096056    0.603160
-     3       2          gth_ppl     -0.041626    0.020194   -0.113055
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042216   -0.018220    0.113929
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029258   -0.009734    0.077830
-     3       2         rho_elec     -0.333798    0.148611   -0.902675
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000088    0.000065   -0.000034
-
-  Sum of total                       0.000544    0.001658    0.003123
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620329384711
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00002188    -0.00008793     0.00006848
-      3      2      H          -0.00008808    -0.00006469     0.00003404
- SUM OF ATOMIC FORCES          -0.00006621    -0.00015261     0.00010252     0.00019541
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8215475466
-  Hartree energy:                                                  17.9741097570
-  Exchange-correlation energy:                                     -4.1273870568
-  Coulomb (electron-electron) energy:                              17.5457016986
-        Maximum deviation from MO S-orthonormality                    0.2220E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00078583       -17.1646202537 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8213009278
-  Hartree energy:                                                  17.9742033425
-  Exchange-correlation energy:                                     -4.1273684351
-  Coulomb (electron-electron) energy:                              17.5455877218
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00005083       -17.1647546653 -1.34E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8215256604
-  Hartree energy:                                                  17.9741288763
-  Exchange-correlation energy:                                     -4.1273794307
-  Coulomb (electron-electron) energy:                              17.5456423181
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00002769       -17.1646153945  1.39E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8213984877
-  Hartree energy:                                                  17.9741680962
-  Exchange-correlation energy:                                     -4.1273718879
-  Coulomb (electron-electron) energy:                              17.5455997972
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001689       -17.1646958045 -8.04E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214792929
-  Hartree energy:                                                  17.9741662792
-  Exchange-correlation energy:                                     -4.1273719427
-  Coulomb (electron-electron) energy:                              17.5455995396
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000051       -17.1646168710  7.89E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-  Overlap energy of the core charge distribution:               0.00000004541219
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82147929293739
-  Hartree energy:                                              17.97416627924619
-  Exchange-correlation energy:                                 -4.12737194271328
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54559953956261
-
-  Total energy:                                               -17.16461687103234
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626018                 -0.626018
-       2     H        2          0.686845                  0.313155
-       3     H        2          0.687138                  0.312862
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67428063402888
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476808                 -0.476808
-       2     H        2          0.762279                  0.237721
-       3     H        2          0.760912                  0.239088
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699842
-     2  H     0.350227
-     3  H     0.349612
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16482780 Y=    1.90913389 Z=   -1.02385762     Total=      2.17261244
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585188      -0.46813824      -0.32349274      -0.24933893
- Fermi Energy [eV] :   -6.784857
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214770094
-  Hartree energy:                                                  17.9741651154
-  Exchange-correlation energy:                                     -4.1273719537
-  Coulomb (electron-electron) energy:                              17.5455985996
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022344    0.262970   -0.138886
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057006    0.680129   -0.357249
-     1       1          gth_ppl      0.010867   -0.131253    0.068566
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010657    0.129015   -0.067315
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119647    1.392515   -0.736038
-     1       1         rho_elec      0.199265   -2.331869    1.234147
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000478    0.001508    0.003225
-
-     2       2          overlap     -0.058286   -0.218242   -0.081891
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166391   -0.584081   -0.245917
-     2       2          gth_ppl      0.030758    0.111060    0.044490
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031559   -0.110796   -0.046617
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022251   -0.074256   -0.034050
-     2       2         rho_elec      0.247707    0.876403    0.363918
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000022    0.000086   -0.000067
-
-     3       2          overlap      0.080630   -0.044728    0.220777
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223397   -0.096047    0.603166
-     3       2          gth_ppl     -0.041625    0.020193   -0.113056
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042216   -0.018219    0.113932
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029258   -0.009735    0.077831
-     3       2         rho_elec     -0.333787    0.148599   -0.902684
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000089    0.000062   -0.000034
-
-  Sum of total                       0.000544    0.001656    0.003124
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620329344920
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00002249    -0.00008641     0.00006725
-      3      2      H          -0.00008897    -0.00006245     0.00003401
- SUM OF ATOMIC FORCES          -0.00006648    -0.00014886     0.00010126     0.00019192
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- --------  Informations at step =     8 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1646203294
-  Real energy change         =        -0.0000004848
-  Decrease in energy         =                  YES
-  Used time                  =               38.331
-
-  Convergence check :
-  Max. step size             =         0.0022367246
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0012689683
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                   NO
-  Max. gradient              =         0.0001648410
-  Conv. limit for gradients  =         0.0010000000
-  Conv. in gradients         =                  YES
-  RMS gradient               =         0.0000935198
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8215249723
-  Hartree energy:                                                  17.9741253561
-  Exchange-correlation energy:                                     -4.1273801476
-  Coulomb (electron-electron) energy:                              17.5456468929
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00028237       -17.1646203198 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8213814774
-  Hartree energy:                                                  17.9741803216
-  Exchange-correlation energy:                                     -4.1273697674
-  Coulomb (electron-electron) energy:                              17.5455872831
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00002437       -17.1646984689 -7.81E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214947690
-  Hartree energy:                                                  17.9741590958
-  Exchange-correlation energy:                                     -4.1273728581
-  Coulomb (electron-electron) energy:                              17.5456039786
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00000987       -17.1646094938  8.90E-05
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-  Overlap energy of the core charge distribution:               0.00000004541009
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82149476897456
-  Hartree energy:                                              17.97415909577610
-  Exchange-correlation energy:                                 -4.12737285809320
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54560397860477
-
-  Total energy:                                               -17.16460949384729
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_8.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626011                 -0.626011
-       2     H        2          0.686848                  0.313152
-       3     H        2          0.687141                  0.312859
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67424732767462
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476807                 -0.476807
-       2     H        2          0.762280                  0.237720
-       3     H        2          0.760913                  0.239087
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699833
-     2  H     0.350223
-     3  H     0.349608
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16483400 Y=    1.90913879 Z=   -1.02385041     Total=      2.17261382
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585066      -0.46813527      -0.32349281      -0.24933753
- Fermi Energy [eV] :   -6.784819
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214501551
-  Hartree energy:                                                  17.9741869275
-  Exchange-correlation energy:                                     -4.1273669115
-  Coulomb (electron-electron) energy:                              17.5455688972
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022345    0.262973   -0.138886
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057009    0.680136   -0.357249
-     1       1          gth_ppl      0.010867   -0.131254    0.068566
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010657    0.129015   -0.067314
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.119650    1.392517   -0.736036
-     1       1         rho_elec      0.199272   -2.331883    1.234145
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000478    0.001505    0.003226
-
-     2       2          overlap     -0.058287   -0.218242   -0.081889
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166395   -0.584080   -0.245911
-     2       2          gth_ppl      0.030758    0.111059    0.044488
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031559   -0.110795   -0.046615
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022252   -0.074256   -0.034051
-     2       2         rho_elec      0.247713    0.876402    0.363909
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000022    0.000088   -0.000068
-
-     3       2          overlap      0.080632   -0.044731    0.220775
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223404   -0.096056    0.603160
-     3       2          gth_ppl     -0.041626    0.020194   -0.113055
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042217   -0.018220    0.113930
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029258   -0.009735    0.077832
-     3       2         rho_elec     -0.333798    0.148612   -0.902676
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000088    0.000065   -0.000034
-
-  Sum of total                       0.000544    0.001658    0.003123
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620329364851
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00002187    -0.00008790     0.00006824
-      3      2      H          -0.00008783    -0.00006463     0.00003448
- SUM OF ATOMIC FORCES          -0.00006596    -0.00015253     0.00010271     0.00019536
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:      9
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8213671753
-  Hartree energy:                                                  17.9742550971
-  Exchange-correlation energy:                                     -4.1273520935
-  Coulomb (electron-electron) energy:                              17.5454807522
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00024522       -17.1646203216 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8216670862
-  Hartree energy:                                                  17.9741400295
-  Exchange-correlation energy:                                     -4.1273738283
-  Coulomb (electron-electron) energy:                              17.5456056023
-        Maximum deviation from MO S-orthonormality                    0.3109E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00005205       -17.1644572131  1.63E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214210674
-  Hartree energy:                                                  17.9741707570
-  Exchange-correlation energy:                                     -4.1273697037
-  Coulomb (electron-electron) energy:                              17.5455838608
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00001229       -17.1646683798 -2.11E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-
-  Core Hamiltonian energy:                                         12.8214782543
-  Hartree energy:                                                  17.9741677981
-  Exchange-correlation energy:                                     -4.1273706086
-  Coulomb (electron-electron) energy:                              17.5455892955
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00000157       -17.1646150567  5.33E-05
-
-  *** SCF run converged in     4 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992563       -0.0000007437
-  Total charge density on r-space grids:       -0.0000023736
-  Total charge density g-space grids:          -0.0000023736
-
-  Overlap energy of the core charge distribution:               0.00000004541009
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82147825430759
-  Hartree energy:                                              17.97416779806239
-  Exchange-correlation energy:                                 -4.12737060858877
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54558929548190
-
-  Total energy:                                               -17.16461505672354
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626016                 -0.626016
-       2     H        2          0.686846                  0.313154
-       3     H        2          0.687139                  0.312861
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67427234590111
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476809                 -0.476809
-       2     H        2          0.762278                  0.237722
-       3     H        2          0.760912                  0.239088
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699838
-     2  H     0.350226
-     3  H     0.349610
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16483498 Y=    1.90915199 Z=   -1.02385577     Total=      2.17262802
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585240      -0.46813674      -0.32349469      -0.24933942
- Fermi Energy [eV] :   -6.784871
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164615056723537
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023752
-  Total charge density g-space grids:          -0.0000023752
-
-
-  Core Hamiltonian energy:                                         12.8218116580
-  Hartree energy:                                                  17.9739548003
-  Exchange-correlation energy:                                     -4.1274960203
-  Coulomb (electron-electron) energy:                              17.5464021969
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00206200       -17.1646200622 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023751
-  Total charge density g-space grids:          -0.0000023751
-
-
-  Core Hamiltonian energy:                                         12.8227359194
-  Hartree energy:                                                  17.9736028732
-  Exchange-correlation energy:                                     -4.1275645760
-  Coulomb (electron-electron) energy:                              17.5467896381
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00015080       -17.1641162836  5.04E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8220260800
-  Hartree energy:                                                  17.9737392985
-  Exchange-correlation energy:                                     -4.1275470061
-  Coulomb (electron-electron) energy:                              17.5466890752
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00007781       -17.1646721278 -5.56E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8223253363
-  Hartree energy:                                                  17.9736624180
-  Exchange-correlation energy:                                     -4.1275623770
-  Coulomb (electron-electron) energy:                              17.5467775737
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00003766       -17.1644651228  2.07E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8221563689
-  Hartree energy:                                                  17.9736660616
-  Exchange-correlation energy:                                     -4.1275623925
-  Coulomb (electron-electron) energy:                              17.5467789600
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000269       -17.1646304622 -1.65E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-  Overlap energy of the core charge distribution:               0.00000004577491
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82215636889711
-  Hartree energy:                                              17.97366606158463
-  Exchange-correlation energy:                                 -4.12756239251305
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54677896002551
-
-  Total energy:                                               -17.16463046217122
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626107                 -0.626107
-       2     H        2          0.686791                  0.313209
-       3     H        2          0.687102                  0.312898
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67519032978741
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476668                 -0.476668
-       2     H        2          0.762414                  0.237586
-       3     H        2          0.760918                  0.239082
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700124
-     2  H     0.350396
-     3  H     0.349726
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16615630 Y=    1.90866927 Z=   -1.02254275     Total=      2.17168597
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90589761      -0.46828945      -0.32341244      -0.24934496
- Fermi Energy [eV] :   -6.785021
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164630462171225
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016278       -0.0000016278
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023685
-  Total charge density g-space grids:          -0.0000023685
-
-
-  Core Hamiltonian energy:                                         12.8233959849
-  Hartree energy:                                                  17.9727696014
-  Exchange-correlation energy:                                     -4.1278941145
-  Coulomb (electron-electron) energy:                              17.5488326233
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00077281       -17.1646190278 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016278       -0.0000016278
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023686
-  Total charge density g-space grids:          -0.0000023686
-
-
-  Core Hamiltonian energy:                                         12.8230897553
-  Hartree energy:                                                  17.9728857413
-  Exchange-correlation energy:                                     -4.1278711954
-  Coulomb (electron-electron) energy:                              17.5487033226
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00004909       -17.1647861983 -1.67E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016279       -0.0000016279
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023687
-  Total charge density g-space grids:          -0.0000023687
-
-
-  Core Hamiltonian energy:                                         12.8233211201
-  Hartree energy:                                                  17.9728346408
-  Exchange-correlation energy:                                     -4.1278777137
-  Coulomb (electron-electron) energy:                              17.5487407739
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00002855       -17.1646124523  1.74E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016279       -0.0000016279
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023687
-  Total charge density g-space grids:          -0.0000023687
-
-
-  Core Hamiltonian energy:                                         12.8232077173
-  Hartree energy:                                                  17.9728677978
-  Exchange-correlation energy:                                     -4.1278711991
-  Coulomb (electron-electron) energy:                              17.5487033431
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00001589       -17.1646861835 -7.37E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016279       -0.0000016279
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023686
-  Total charge density g-space grids:          -0.0000023686
-
-
-  Core Hamiltonian energy:                                         12.8232801000
-  Hartree energy:                                                  17.9728663881
-  Exchange-correlation energy:                                     -4.1278711946
-  Coulomb (electron-electron) energy:                              17.5487028453
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000092       -17.1646152060  7.10E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016279       -0.0000016279
-  Core density on regular grids:                7.9999992593       -0.0000007407
-  Total charge density on r-space grids:       -0.0000023686
-  Total charge density g-space grids:          -0.0000023686
-
-  Overlap energy of the core charge distribution:               0.00000004636955
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82328010001079
-  Hartree energy:                                              17.97286638808869
-  Exchange-correlation energy:                                 -4.12787119456848
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54870284532721
-
-  Total energy:                                               -17.16461520601429
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626256                 -0.626256
-       2     H        2          0.686701                  0.313299
-       3     H        2          0.687043                  0.312957
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67667235190429
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476440                 -0.476440
-       2     H        2          0.762633                  0.237367
-       3     H        2          0.760926                  0.239074
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700584
-     2  H     0.350668
-     3  H     0.349913
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16829755 Y=    1.90787399 Z=   -1.02041785     Total=      2.17015202
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90596826      -0.46853445      -0.32327720      -0.24935213
- Fermi Energy [eV] :   -6.785216
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164615206014290
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016280       -0.0000016280
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023737
-  Total charge density g-space grids:          -0.0000023737
-
-
-  Core Hamiltonian energy:                                         12.8236792726
-  Hartree energy:                                                  17.9724376406
-  Exchange-correlation energy:                                     -4.1278429968
-  Coulomb (electron-electron) energy:                              17.5483959532
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1574E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00682266       -17.1646165838 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016283       -0.0000016283
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8196405484
-  Hartree energy:                                                  17.9739770436
-  Exchange-correlation energy:                                     -4.1275458376
-  Coulomb (electron-electron) energy:                              17.5467121131
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00065926       -17.1668187458 -2.20E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023749
-  Total charge density g-space grids:          -0.0000023749
-
-
-  Core Hamiltonian energy:                                         12.8227875462
-  Hartree energy:                                                  17.9734953903
-  Exchange-correlation energy:                                     -4.1276058675
-  Coulomb (electron-electron) energy:                              17.5470521355
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00027022       -17.1642134312  2.61E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8217506737
-  Hartree energy:                                                  17.9736909091
-  Exchange-correlation energy:                                     -4.1275643403
-  Coulomb (electron-electron) energy:                              17.5468111589
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00010540       -17.1650132577 -8.00E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8221912956
-  Hartree energy:                                                  17.9736781302
-  Exchange-correlation energy:                                     -4.1275640075
-  Coulomb (electron-electron) energy:                              17.5468044765
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000925       -17.1645850818  4.28E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-  Overlap energy of the core charge distribution:               0.00000004577491
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82219129564761
-  Hartree energy:                                              17.97367813019580
-  Exchange-correlation energy:                                 -4.12756400753133
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54680447653535
-
-  Total energy:                                               -17.16458508182784
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626108                 -0.626108
-       2     H        2          0.686791                  0.313209
-       3     H        2          0.687102                  0.312898
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67520164962507
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476668                 -0.476668
-       2     H        2          0.762414                  0.237586
-       3     H        2          0.760918                  0.239082
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700120
-     2  H     0.350392
-     3  H     0.349725
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16616000 Y=    1.90865200 Z=   -1.02254585     Total=      2.17167254
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90589475      -0.46828644      -0.32340887      -0.24934182
- Fermi Energy [eV] :   -6.784936
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016291       -0.0000016291
-  Core density on regular grids:                7.9999992543       -0.0000007457
-  Total charge density on r-space grids:       -0.0000023748
-  Total charge density g-space grids:          -0.0000023748
-
-
-  Core Hamiltonian energy:                                         12.8221720538
-  Hartree energy:                                                  17.9736618916
-  Exchange-correlation energy:                                     -4.1275638485
-  Coulomb (electron-electron) energy:                              17.5467902797
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022493    0.263004   -0.138655
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057326    0.680315   -0.356518
-     1       1          gth_ppl      0.010920   -0.131353    0.068426
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010714    0.129189   -0.067212
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120514    1.392839   -0.735038
-     1       1         rho_elec      0.200668   -2.332115    1.232265
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000542    0.001880    0.003268
-
-     2       2          overlap     -0.058471   -0.218287   -0.082058
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166981   -0.584331   -0.246458
-     2       2          gth_ppl      0.030880    0.111164    0.044610
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031695   -0.110953   -0.046750
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022356   -0.074677   -0.034165
-     2       2         rho_elec      0.248583    0.876820    0.364713
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000041   -0.000266   -0.000107
-
-     3       2          overlap      0.080964   -0.044717    0.220713
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224307   -0.095984    0.602975
-     3       2          gth_ppl     -0.041800    0.020190   -0.113036
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042409   -0.018236    0.113961
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029269   -0.009796    0.077846
-     3       2         rho_elec     -0.335167    0.148544   -0.902461
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000017    0.000001   -0.000001
-
-  Sum of total                       0.000483    0.001615    0.003160
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620403247099
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00004111     0.00026566     0.00010686
-      3      2      H           0.00001736    -0.00000083     0.00000083
- SUM OF ATOMIC FORCES           0.00005847     0.00026482     0.00010769     0.00029180
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016309       -0.0000016309
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023753
-  Total charge density g-space grids:          -0.0000023753
-
-
-  Core Hamiltonian energy:                                         12.8198512022
-  Hartree energy:                                                  17.9755247199
-  Exchange-correlation energy:                                     -4.1270991392
-  Coulomb (electron-electron) energy:                              17.5440684901
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1568E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00906784       -17.1646137174 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016306       -0.0000016306
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023749
-  Total charge density g-space grids:          -0.0000023749
-
-
-  Core Hamiltonian energy:                                         12.8251381330
-  Hartree energy:                                                  17.9735056663
-  Exchange-correlation energy:                                     -4.1274896014
-  Coulomb (electron-electron) energy:                              17.5462827179
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8583E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00086758       -17.1617363024  2.88E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-
-  Core Hamiltonian energy:                                         12.8209979919
-  Hartree energy:                                                  17.9741498367
-  Exchange-correlation energy:                                     -4.1274097107
-  Coulomb (electron-electron) energy:                              17.5458313344
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00035377       -17.1651523825 -3.42E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-
-  Core Hamiltonian energy:                                         12.8223707786
-  Hartree energy:                                                  17.9738883034
-  Exchange-correlation energy:                                     -4.1274652241
-  Coulomb (electron-electron) energy:                              17.5461531428
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00013963       -17.1640966425  1.06E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-
-  Core Hamiltonian energy:                                         12.8217824454
-  Hartree energy:                                                  17.9739054465
-  Exchange-correlation energy:                                     -4.1274655265
-  Coulomb (electron-electron) energy:                              17.5461617938
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001216       -17.1646681349 -5.71E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-
-  Core Hamiltonian energy:                                         12.8218079963
-  Hartree energy:                                                  17.9739139104
-  Exchange-correlation energy:                                     -4.1274661919
-  Coulomb (electron-electron) energy:                              17.5461722684
-        Maximum deviation from MO S-orthonormality                    0.1665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000353       -17.1646347855  3.33E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-  Overlap energy of the core charge distribution:               0.00000004559224
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82180799625662
-  Hartree energy:                                              17.97391391044988
-  Exchange-correlation energy:                                 -4.12746619190990
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54617226841906
-
-  Total energy:                                               -17.16463478552599
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626063                 -0.626063
-       2     H        2          0.686817                  0.313183
-       3     H        2          0.687119                  0.312881
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67473181268107
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476740                 -0.476740
-       2     H        2          0.762345                  0.237655
-       3     H        2          0.760915                  0.239085
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.699985
-     2  H     0.350313
-     3  H     0.349669
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16549587 Y=    1.90892082 Z=   -1.02320191     Total=      2.17216705
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90587652      -0.46821460      -0.32345532      -0.24934380
- Fermi Energy [eV] :   -6.784990
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992556       -0.0000007444
-  Total charge density on r-space grids:       -0.0000023738
-  Total charge density g-space grids:          -0.0000023738
-
-
-  Core Hamiltonian energy:                                         12.8218167289
-  Hartree energy:                                                  17.9739199707
-  Exchange-correlation energy:                                     -4.1274666503
-  Coulomb (electron-electron) energy:                              17.5461878764
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022420    0.262989   -0.138772
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057168    0.680225   -0.356885
-     1       1          gth_ppl      0.010894   -0.131304    0.068496
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010686    0.129103   -0.067263
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120082    1.392683   -0.735537
-     1       1         rho_elec      0.199970   -2.332004    1.233206
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000510    0.001693    0.003246
-
-     2       2          overlap     -0.058379   -0.218265   -0.081974
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166688   -0.584206   -0.246184
-     2       2          gth_ppl      0.030819    0.111112    0.044549
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031627   -0.110874   -0.046682
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022304   -0.074465   -0.034108
-     2       2         rho_elec      0.248148    0.876610    0.364311
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000032   -0.000089   -0.000088
-
-     3       2          overlap      0.080799   -0.044724    0.220745
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223855   -0.096019    0.603069
-     3       2          gth_ppl     -0.041713    0.020192   -0.113046
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042313   -0.018228    0.113946
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029264   -0.009764    0.077839
-     3       2         rho_elec     -0.334482    0.148576   -0.902570
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000036    0.000033   -0.000016
-
-  Sum of total                       0.000514    0.001636    0.003142
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620450993201
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00003158     0.00008885     0.00008777
-      3      2      H          -0.00003604    -0.00003269     0.00001646
- SUM OF ATOMIC FORCES          -0.00000446     0.00005616     0.00010422     0.00011847
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016287       -0.0000016287
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023723
-  Total charge density g-space grids:          -0.0000023723
-
-
-  Core Hamiltonian energy:                                         12.8227117826
-  Hartree energy:                                                  17.9732002392
-  Exchange-correlation energy:                                     -4.1276407492
-  Coulomb (electron-electron) energy:                              17.5472022916
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00386576       -17.1646192278 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016289       -0.0000016289
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023725
-  Total charge density g-space grids:          -0.0000023725
-
-
-  Core Hamiltonian energy:                                         12.8205113951
-  Hartree energy:                                                  17.9740386339
-  Exchange-correlation energy:                                     -4.1274782658
-  Coulomb (electron-electron) energy:                              17.5462794124
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00036155       -17.1658187371 -1.20E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8222366820
-  Hartree energy:                                                  17.9737621258
-  Exchange-correlation energy:                                     -4.1275127341
-  Coulomb (electron-electron) energy:                              17.5464727368
-        Maximum deviation from MO S-orthonormality                    0.3220E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00014592       -17.1644044265  1.41E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8216528797
-  Hartree energy:                                                  17.9738767739
-  Exchange-correlation energy:                                     -4.1274885312
-  Coulomb (electron-electron) energy:                              17.5463327103
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00005953       -17.1648493779 -4.45E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219091133
-  Hartree energy:                                                  17.9738694336
-  Exchange-correlation energy:                                     -4.1274883669
-  Coulomb (electron-electron) energy:                              17.5463290422
-        Maximum deviation from MO S-orthonormality                    0.2109E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000489       -17.1646003203  2.49E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004563188
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82190911332240
-  Hartree energy:                                              17.97386943358345
-  Exchange-correlation energy:                                 -4.12748836691765
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54632904220216
-
-  Total energy:                                               -17.16460032029475
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626072                 -0.626072
-       2     H        2          0.686812                  0.313188
-       3     H        2          0.687116                  0.312884
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67483849007814
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476723                 -0.476723
-       2     H        2          0.762361                  0.237639
-       3     H        2          0.760916                  0.239084
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700010
-     2  H     0.350327
-     3  H     0.349680
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16564137 Y=    1.90884783 Z=   -1.02305845     Total=      2.17204643
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90587831      -0.46822796      -0.32344255      -0.24934096
- Fermi Energy [eV] :   -6.784913
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218981687
-  Hartree energy:                                                  17.9738602068
-  Exchange-correlation energy:                                     -4.1274883299
-  Coulomb (electron-electron) energy:                              17.5463213485
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022435    0.262992   -0.138746
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057202    0.680246   -0.356805
-     1       1          gth_ppl      0.010900   -0.131314    0.068481
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010692    0.129121   -0.067252
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120177    1.392714   -0.735428
-     1       1         rho_elec      0.200123   -2.332026    1.233001
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000517    0.001733    0.003251
-
-     2       2          overlap     -0.058399   -0.218270   -0.081992
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166752   -0.584233   -0.246243
-     2       2          gth_ppl      0.030832    0.111123    0.044562
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031642   -0.110891   -0.046697
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022315   -0.074511   -0.034120
-     2       2         rho_elec      0.248242    0.876656    0.364398
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000034   -0.000127   -0.000092
-
-     3       2          overlap      0.080835   -0.044722    0.220738
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223954   -0.096012    0.603048
-     3       2          gth_ppl     -0.041732    0.020191   -0.113043
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042334   -0.018230    0.113949
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029265   -0.009772    0.077840
-     3       2         rho_elec     -0.334631    0.148571   -0.902545
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000024    0.000026   -0.000013
-
-  Sum of total                       0.000508    0.001632    0.003146
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620454671550
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00003355     0.00012712     0.00009179
-      3      2      H          -0.00002430    -0.00002580     0.00001348
- SUM OF ATOMIC FORCES           0.00000925     0.00010133     0.00010527     0.00014641
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219327972
-  Hartree energy:                                                  17.9738310506
-  Exchange-correlation energy:                                     -4.1274938020
-  Coulomb (electron-electron) energy:                              17.5463494263
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00002402       -17.1646204545 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218594177
-  Hartree energy:                                                  17.9738596170
-  Exchange-correlation energy:                                     -4.1274888923
-  Coulomb (electron-electron) energy:                              17.5463239026
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00001003       -17.1646603579 -3.99E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219055887
-  Hartree energy:                                                  17.9738570220
-  Exchange-correlation energy:                                     -4.1274895570
-  Coulomb (electron-electron) energy:                              17.5463296932
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00000973       -17.1646174466  4.29E-05
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004563410
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82190558866747
-  Hartree energy:                                              17.97385702201374
-  Exchange-correlation energy:                                 -4.12748955697615
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54632969323851
-
-  Total energy:                                               -17.16461744657568
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626070                 -0.626070
-       2     H        2          0.686813                  0.313187
-       3     H        2          0.687117                  0.312883
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67482767054148
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476721                 -0.476721
-       2     H        2          0.762362                  0.237638
-       3     H        2          0.760916                  0.239084
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700011
-     2  H     0.350328
-     3  H     0.349681
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16564814 Y=    1.90884690 Z=   -1.02304807     Total=      2.17204124
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90587932      -0.46822977      -0.32344299      -0.24934177
- Fermi Energy [eV] :   -6.784935
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218884499
-  Hartree energy:                                                  17.9738687904
-  Exchange-correlation energy:                                     -4.1274871947
-  Coulomb (electron-electron) energy:                              17.5463157033
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022436    0.262992   -0.138745
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057204    0.680246   -0.356800
-     1       1          gth_ppl      0.010900   -0.131315    0.068480
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010692    0.129122   -0.067251
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120180    1.392716   -0.735422
-     1       1         rho_elec      0.200130   -2.332026    1.232989
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000517    0.001735    0.003251
-
-     2       2          overlap     -0.058400   -0.218270   -0.081993
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166755   -0.584235   -0.246247
-     2       2          gth_ppl      0.030833    0.111124    0.044563
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031643   -0.110892   -0.046698
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022316   -0.074515   -0.034121
-     2       2         rho_elec      0.248247    0.876659    0.364404
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000034   -0.000129   -0.000092
-
-     3       2          overlap      0.080837   -0.044722    0.220737
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223959   -0.096011    0.603047
-     3       2          gth_ppl     -0.041733    0.020191   -0.113043
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042335   -0.018230    0.113949
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029265   -0.009772    0.077841
-     3       2         rho_elec     -0.334639    0.148569   -0.902545
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000024    0.000025   -0.000013
-
-  Sum of total                       0.000507    0.001631    0.003146
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620454658035
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00003371     0.00012934     0.00009201
-      3      2      H          -0.00002376    -0.00002531     0.00001303
- SUM OF ATOMIC FORCES           0.00000994     0.00010403     0.00010504     0.00014817
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- --------  Informations at step =     9 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1646204547
-  Real energy change         =        -0.0000001253
-  Decrease in energy         =                  YES
-  Used time                  =               35.695
-
-  Convergence check :
-  Max. step size             =         0.0014330696
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0006178345
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                  YES
-  Max. gradient              =         0.0001481613
-  Conv. limit for gradients  =         0.0010000000
-  Conv. in gradients         =                  YES
-  RMS gradient               =         0.0000638763
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8217234166
-  Hartree energy:                                                  17.9740040357
-  Exchange-correlation energy:                                     -4.1274573824
-  Coulomb (electron-electron) energy:                              17.5461462982
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00054234       -17.1646204304 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016295       -0.0000016295
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8221711525
-  Hartree energy:                                                  17.9738325822
-  Exchange-correlation energy:                                     -4.1274899179
-  Coulomb (electron-electron) energy:                              17.5463293058
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00007162       -17.1643766835  2.44E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218254034
-  Hartree energy:                                                  17.9738726981
-  Exchange-correlation energy:                                     -4.1274849903
-  Coulomb (electron-electron) energy:                              17.5463001887
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00002722       -17.1646773891 -3.01E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219173796
-  Hartree energy:                                                  17.9738621725
-  Exchange-correlation energy:                                     -4.1274874768
-  Coulomb (electron-electron) energy:                              17.5463150439
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00000748       -17.1645984250  7.90E-05
-
-  *** SCF run converged in     4 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004563188
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82191737964079
-  Hartree energy:                                              17.97386217250344
-  Exchange-correlation energy:                                 -4.12748747684844
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54631504387224
-
-  Total energy:                                               -17.16459842498717
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_9.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626071                 -0.626071
-       2     H        2          0.686812                  0.313188
-       3     H        2          0.687116                  0.312884
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67483082741170
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476723                 -0.476723
-       2     H        2          0.762361                  0.237639
-       3     H        2          0.760916                  0.239084
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700011
-     2  H     0.350328
-     3  H     0.349681
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16564070 Y=    1.90885487 Z=   -1.02305793     Total=      2.17205232
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90587993      -0.46822963      -0.32344444      -0.24934267
- Fermi Energy [eV] :   -6.784959
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8218915394
-  Hartree energy:                                                  17.9738658172
-  Exchange-correlation energy:                                     -4.1274873109
-  Coulomb (electron-electron) energy:                              17.5463158962
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022436    0.262992   -0.138746
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057202    0.680245   -0.356805
-     1       1          gth_ppl      0.010900   -0.131314    0.068481
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010692    0.129121   -0.067252
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120177    1.392715   -0.735428
-     1       1         rho_elec      0.200123   -2.332026    1.233000
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000517    0.001733    0.003251
-
-     2       2          overlap     -0.058399   -0.218270   -0.081992
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166751   -0.584233   -0.246244
-     2       2          gth_ppl      0.030832    0.111123    0.044562
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031642   -0.110891   -0.046697
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022315   -0.074511   -0.034120
-     2       2         rho_elec      0.248242    0.876656    0.364399
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000034   -0.000127   -0.000092
-
-     3       2          overlap      0.080835   -0.044722    0.220738
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.223953   -0.096012    0.603049
-     3       2          gth_ppl     -0.041732    0.020191   -0.113044
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042334   -0.018230    0.113949
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029265   -0.009771    0.077841
-     3       2         rho_elec     -0.334631    0.148570   -0.902546
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total      0.000024    0.000026   -0.000013
-
-  Sum of total                       0.000508    0.001632    0.003146
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620454673440
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00003363     0.00012730     0.00009189
-      3      2      H          -0.00002450    -0.00002573     0.00001308
- SUM OF ATOMIC FORCES           0.00000913     0.00010156     0.00010497     0.00014635
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:     10
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219601072
-  Hartree energy:                                                  17.9738092504
-  Exchange-correlation energy:                                     -4.1274993104
-  Coulomb (electron-electron) energy:                              17.5463840242
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00013929       -17.1646204530 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8217821866
-  Hartree energy:                                                  17.9738774808
-  Exchange-correlation energy:                                     -4.1274864344
-  Coulomb (electron-electron) energy:                              17.5463114745
-        Maximum deviation from MO S-orthonormality                    0.1221E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00002874       -17.1647172673 -9.68E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8219216157
-  Hartree energy:                                                  17.9738632398
-  Exchange-correlation energy:                                     -4.1274881824
-  Coulomb (electron-electron) energy:                              17.5463217345
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00000909       -17.1645938272  1.23E-04
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992564       -0.0000007436
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004563188
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82192161568980
-  Hartree energy:                                              17.97386323981284
-  Exchange-correlation energy:                                 -4.12748818238970
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54632173449977
-
-  Total energy:                                               -17.16459382717001
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626071                 -0.626071
-       2     H        2          0.686813                  0.313187
-       3     H        2          0.687116                  0.312884
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67482916724815
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476723                 -0.476723
-       2     H        2          0.762361                  0.237639
-       3     H        2          0.760916                  0.239084
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700011
-     2  H     0.350328
-     3  H     0.349680
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16564062 Y=    1.90885210 Z=   -1.02305715     Total=      2.17204951
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90587914      -0.46822888      -0.32344358      -0.24934184
- Fermi Energy [eV] :   -6.784937
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164593827170009
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023727
-  Total charge density g-space grids:          -0.0000023727
-
-
-  Core Hamiltonian energy:                                         12.8217533025
-  Hartree energy:                                                  17.9739304093
-  Exchange-correlation energy:                                     -4.1274135605
-  Coulomb (electron-electron) energy:                              17.5458044640
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00085427       -17.1646203492 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8210727069
-  Hartree energy:                                                  17.9741900832
-  Exchange-correlation energy:                                     -4.1273637258
-  Coulomb (electron-electron) energy:                              17.5455401183
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00009924       -17.1649914362 -3.71E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8215340811
-  Hartree energy:                                                  17.9741328621
-  Exchange-correlation energy:                                     -4.1273699541
-  Coulomb (electron-electron) energy:                              17.5455921236
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00007034       -17.1645935115  3.98E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8213476489
-  Hartree energy:                                                  17.9741807153
-  Exchange-correlation energy:                                     -4.1273606222
-  Coulomb (electron-electron) energy:                              17.5455372694
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00002894       -17.1647227586 -1.29E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214584644
-  Hartree energy:                                                  17.9741781812
-  Exchange-correlation energy:                                     -4.1273607071
-  Coulomb (electron-electron) energy:                              17.5455370457
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000257       -17.1646145621  1.08E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004537695
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82145846437398
-  Hartree energy:                                              17.97417818120429
-  Exchange-correlation energy:                                 -4.12736070714640
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54553704566476
-
-  Total energy:                                               -17.16461456210602
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626143                 -0.626143
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687068                  0.312932
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67432861660988
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476799                 -0.476799
-       2     H        2          0.762237                  0.237763
-       3     H        2          0.760964                  0.239036
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700057
-     2  H     0.350315
-     3  H     0.349740
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16619551 Y=    1.90888258 Z=   -1.02215386     Total=      2.17169338
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90579511      -0.46823084      -0.32337940      -0.24932188
- Fermi Energy [eV] :   -6.784393
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164614562106017
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016301       -0.0000016301
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023694
-  Total charge density g-space grids:          -0.0000023694
-
-
-  Core Hamiltonian energy:                                         12.8206310609
-  Hartree energy:                                                  17.9747748322
-  Exchange-correlation energy:                                     -4.1271349889
-  Coulomb (electron-electron) energy:                              17.5441650892
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00032160       -17.1646195967 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016300       -0.0000016300
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023694
-  Total charge density g-space grids:          -0.0000023694
-
-
-  Core Hamiltonian energy:                                         12.8208745633
-  Hartree energy:                                                  17.9746819541
-  Exchange-correlation energy:                                     -4.1271528277
-  Coulomb (electron-electron) energy:                              17.5442591502
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00003500       -17.1644868112  1.33E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023693
-  Total charge density g-space grids:          -0.0000023693
-
-
-  Core Hamiltonian energy:                                         12.8207125145
-  Hartree energy:                                                  17.9747033242
-  Exchange-correlation energy:                                     -4.1271504675
-  Coulomb (electron-electron) energy:                              17.5442392770
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00002670       -17.1646251298 -1.38E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023693
-  Total charge density g-space grids:          -0.0000023693
-
-
-  Core Hamiltonian energy:                                         12.8207836096
-  Hartree energy:                                                  17.9746835598
-  Exchange-correlation energy:                                     -4.1271542832
-  Coulomb (electron-electron) energy:                              17.5442616286
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001148       -17.1645776147  4.75E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023693
-  Total charge density g-space grids:          -0.0000023693
-
-
-  Core Hamiltonian energy:                                         12.8207382738
-  Hartree energy:                                                  17.9746845610
-  Exchange-correlation energy:                                     -4.1271542405
-  Coulomb (electron-electron) energy:                              17.5442616512
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000100       -17.1646219066 -4.43E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992606       -0.0000007394
-  Total charge density on r-space grids:       -0.0000023693
-  Total charge density g-space grids:          -0.0000023693
-
-  Overlap energy of the core charge distribution:               0.00000004497109
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82073827381275
-  Hartree energy:                                              17.97468456099979
-  Exchange-correlation energy:                                 -4.12715424050783
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54426165118104
-
-  Total energy:                                               -17.16462190663904
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626259                 -0.626259
-       2     H        2          0.686752                  0.313248
-       3     H        2          0.686989                  0.313011
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67350860322206
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476922                 -0.476922
-       2     H        2          0.762037                  0.237963
-       3     H        2          0.761041                  0.238959
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700131
-     2  H     0.350295
-     3  H     0.349834
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16709204 Y=    1.90892861 Z=   -1.02068486     Total=      2.17111164
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90565975      -0.46823437      -0.32327588      -0.24928995
- Fermi Energy [eV] :   -6.783525
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164621906639038
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016307       -0.0000016307
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023710
-  Total charge density g-space grids:          -0.0000023710
-
-
-  Core Hamiltonian energy:                                         12.8202002813
-  Hartree energy:                                                  17.9751513637
-  Exchange-correlation energy:                                     -4.1270806688
-  Coulomb (electron-electron) energy:                              17.5439401275
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00193966       -17.1646195247 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016304       -0.0000016304
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023707
-  Total charge density g-space grids:          -0.0000023707
-
-
-  Core Hamiltonian energy:                                         12.8219060915
-  Hartree energy:                                                  17.9744997940
-  Exchange-correlation energy:                                     -4.1272054423
-  Coulomb (electron-electron) energy:                              17.5446068580
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00025312       -17.1636900577  9.29E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8207231377
-  Hartree energy:                                                  17.9746333933
-  Exchange-correlation energy:                                     -4.1271912469
-  Coulomb (electron-electron) energy:                              17.5444889404
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00016049       -17.1647252168 -1.04E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8211490698
-  Hartree energy:                                                  17.9745380964
-  Exchange-correlation energy:                                     -4.1272102187
-  Coulomb (electron-electron) energy:                              17.5446011536
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00006154       -17.1644135534  3.12E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8209241492
-  Hartree energy:                                                  17.9745435925
-  Exchange-correlation energy:                                     -4.1272101115
-  Coulomb (electron-electron) energy:                              17.5446022748
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000572       -17.1646328706 -2.19E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-  Overlap energy of the core charge distribution:               0.00000004508119
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82092414920596
-  Hartree energy:                                              17.97454359251789
-  Exchange-correlation energy:                                 -4.12721011152256
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54460227475674
-
-  Total energy:                                               -17.16463287063236
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626228                 -0.626228
-       2     H        2          0.686762                  0.313238
-       3     H        2          0.687011                  0.312989
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67373066438572
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476888                 -0.476888
-       2     H        2          0.762092                  0.237908
-       3     H        2          0.761020                  0.238980
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700111
-     2  H     0.350302
-     3  H     0.349807
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16684472 Y=    1.90891880 Z=   -1.02108192     Total=      2.17127070
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90569775      -0.46823447      -0.32330512      -0.24929966
- Fermi Energy [eV] :   -6.783789
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164632870632364
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016288       -0.0000016288
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023691
-  Total charge density g-space grids:          -0.0000023691
-
-
-  Core Hamiltonian energy:                                         12.8218041454
-  Hartree energy:                                                  17.9738314524
-  Exchange-correlation energy:                                     -4.1273644467
-  Coulomb (electron-electron) energy:                              17.5454012216
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00232221       -17.1646193498 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023695
-  Total charge density g-space grids:          -0.0000023695
-
-
-  Core Hamiltonian energy:                                         12.8197973233
-  Hartree energy:                                                  17.9745973776
-  Exchange-correlation energy:                                     -4.1272176390
-  Coulomb (electron-electron) energy:                              17.5446178487
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00029662       -17.1657134389 -1.09E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016299       -0.0000016299
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023702
-  Total charge density g-space grids:          -0.0000023702
-
-
-  Core Hamiltonian energy:                                         12.8211824268
-  Hartree energy:                                                  17.9744389379
-  Exchange-correlation energy:                                     -4.1272344513
-  Coulomb (electron-electron) energy:                              17.5447581199
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00019028       -17.1645035874  1.21E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8206740813
-  Hartree energy:                                                  17.9745555120
-  Exchange-correlation energy:                                     -4.1272113213
-  Coulomb (electron-electron) energy:                              17.5446213951
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00007406       -17.1648722289 -3.69E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8209484699
-  Hartree energy:                                                  17.9745489551
-  Exchange-correlation energy:                                     -4.1272114429
-  Coulomb (electron-electron) energy:                              17.5446200826
-        Maximum deviation from MO S-orthonormality                    0.2665E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000678       -17.1646045187  2.68E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-  Overlap energy of the core charge distribution:               0.00000004508119
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82094846993669
-  Hartree energy:                                              17.97454895508595
-  Exchange-correlation energy:                                 -4.12721144290585
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54462008256190
-
-  Total energy:                                               -17.16460451871686
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626227                 -0.626227
-       2     H        2          0.686762                  0.313238
-       3     H        2          0.687011                  0.312989
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67373523408511
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476888                 -0.476888
-       2     H        2          0.762092                  0.237908
-       3     H        2          0.761020                  0.238980
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700111
-     2  H     0.350300
-     3  H     0.349809
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16684991 Y=    1.90891279 Z=   -1.02109212     Total=      2.17127060
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90569553      -0.46823221      -0.32330302      -0.24929752
- Fermi Energy [eV] :   -6.783731
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992597       -0.0000007403
-  Total charge density on r-space grids:       -0.0000023701
-  Total charge density g-space grids:          -0.0000023701
-
-
-  Core Hamiltonian energy:                                         12.8209373041
-  Hartree energy:                                                  17.9745442494
-  Exchange-correlation energy:                                     -4.1272109797
-  Coulomb (electron-electron) energy:                              17.5446121098
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022682    0.262590   -0.138559
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.058001    0.678684   -0.356583
-     1       1          gth_ppl      0.011086   -0.130948    0.068501
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010885    0.128805   -0.067311
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.121463    1.392218   -0.734892
-     1       1         rho_elec      0.202237   -2.330126    1.231674
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000293    0.001223    0.002831
-
-     2       2          overlap     -0.058459   -0.217936   -0.082089
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166821   -0.582877   -0.246317
-     2       2          gth_ppl      0.030817    0.110787    0.044537
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031627   -0.110583   -0.046654
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022034   -0.073616   -0.033664
-     2       2         rho_elec      0.248363    0.874752    0.364530
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000240    0.000525    0.000343
-
-     3       2          overlap      0.081140   -0.044654    0.220648
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224822   -0.095807    0.602900
-     3       2          gth_ppl     -0.041903    0.020161   -0.113038
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042512   -0.018221    0.113965
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029286   -0.009896    0.077906
-     3       2         rho_elec     -0.335928    0.148302   -0.902326
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000070   -0.000115    0.000055
-
-  Sum of total                       0.000462    0.001634    0.003228
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164619926985644
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00023972    -0.00052548    -0.00034252
-      3      2      H           0.00007033     0.00011527    -0.00005453
- SUM OF ATOMIC FORCES          -0.00016939    -0.00041021    -0.00039706     0.00059550
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016305       -0.0000016305
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8205746217
-  Hartree energy:                                                  17.9748713622
-  Exchange-correlation energy:                                     -4.1271754196
-  Coulomb (electron-electron) energy:                              17.5445064971
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00168382       -17.1646199364 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016302       -0.0000016302
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8220009845
-  Hartree energy:                                                  17.9743269913
-  Exchange-correlation energy:                                     -4.1272799828
-  Coulomb (electron-electron) energy:                              17.5450635734
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00021015       -17.1638425078  7.77E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-
-  Core Hamiltonian energy:                                         12.8210204469
-  Hartree energy:                                                  17.9744410468
-  Exchange-correlation energy:                                     -4.1272680689
-  Coulomb (electron-electron) energy:                              17.5449631789
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00013537       -17.1646970760 -8.55E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-
-  Core Hamiltonian energy:                                         12.8213875867
-  Hartree energy:                                                  17.9743547007
-  Exchange-correlation energy:                                     -4.1272851774
-  Coulomb (electron-electron) energy:                              17.5450642113
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00005367       -17.1644333907  2.64E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-
-  Core Hamiltonian energy:                                         12.8211847502
-  Hartree energy:                                                  17.9743594124
-  Exchange-correlation energy:                                     -4.1272850919
-  Coulomb (electron-electron) energy:                              17.5450652068
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000481       -17.1646314301 -1.98E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-  Overlap energy of the core charge distribution:               0.00000004522853
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82118475015675
-  Hartree energy:                                              17.97435941235935
-  Exchange-correlation energy:                                 -4.12728509193066
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54506520682285
-
-  Total energy:                                               -17.16463143010088
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626186                 -0.626186
-       2     H        2          0.686775                  0.313225
-       3     H        2          0.687039                  0.312961
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67402851974156
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476844                 -0.476844
-       2     H        2          0.762164                  0.237836
-       3     H        2          0.760992                  0.239008
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700084
-     2  H     0.350309
-     3  H     0.349773
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16651858 Y=    1.90890249 Z=   -1.02161496     Total=      2.17148204
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90574700      -0.46823327      -0.32334280      -0.24931133
- Fermi Energy [eV] :   -6.784106
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992576       -0.0000007424
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-
-  Core Hamiltonian energy:                                         12.8211927847
-  Hartree energy:                                                  17.9743628554
-  Exchange-correlation energy:                                     -4.1272853800
-  Coulomb (electron-electron) energy:                              17.5450709320
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022616    0.262699   -0.138610
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057786    0.679106   -0.356644
-     1       1          gth_ppl      0.011036   -0.131047    0.068496
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010833    0.128890   -0.067295
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.121113    1.392353   -0.735034
-     1       1         rho_elec      0.201664   -2.330641    1.232031
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000353    0.001361    0.002943
-
-     2       2          overlap     -0.058443   -0.218026   -0.082063
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166803   -0.583243   -0.246297
-     2       2          gth_ppl      0.030821    0.110877    0.044544
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031631   -0.110667   -0.046666
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022109   -0.073858   -0.033787
-     2       2         rho_elec      0.248331    0.875266    0.364494
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000166    0.000349    0.000225
-
-     3       2          overlap      0.081058   -0.044672    0.220673
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224588   -0.095863    0.602941
-     3       2          gth_ppl     -0.041857    0.020169   -0.113040
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042464   -0.018224    0.113961
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029281   -0.009862    0.077889
-     3       2         rho_elec     -0.335579    0.148374   -0.902387
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000044   -0.000077    0.000037
-
-  Sum of total                       0.000475    0.001633    0.003206
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620240586132
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00016587    -0.00034938    -0.00022524
-      3      2      H           0.00004423     0.00007736    -0.00003729
- SUM OF ATOMIC FORCES          -0.00012164    -0.00027202    -0.00026253     0.00039713
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016292       -0.0000016292
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023721
-  Total charge density g-space grids:          -0.0000023721
-
-
-  Core Hamiltonian energy:                                         12.8217016326
-  Hartree energy:                                                  17.9739590863
-  Exchange-correlation energy:                                     -4.1273904504
-  Coulomb (electron-electron) energy:                              17.5456481473
-        Maximum deviation from MO S-orthonormality                    0.5551E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00104687       -17.1646202320 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023723
-  Total charge density g-space grids:          -0.0000023723
-
-
-  Core Hamiltonian energy:                                         12.8208377432
-  Hartree energy:                                                  17.9742884292
-  Exchange-correlation energy:                                     -4.1273270151
-  Coulomb (electron-electron) energy:                              17.5453109231
-        Maximum deviation from MO S-orthonormality                    0.2331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00012654       -17.1650913433 -4.71E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8214275517
-  Hartree energy:                                                  17.9742183121
-  Exchange-correlation energy:                                     -4.1273342284
-  Coulomb (electron-electron) energy:                              17.5453723574
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00008181       -17.1645788652  5.12E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8212003803
-  Hartree energy:                                                  17.9742735311
-  Exchange-correlation energy:                                     -4.1273233183
-  Coulomb (electron-electron) energy:                              17.5453079686
-        Maximum deviation from MO S-orthonormality                    0.8932E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00003329       -17.1647399075 -1.61E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8213297327
-  Hartree energy:                                                  17.9742706521
-  Exchange-correlation energy:                                     -4.1273233583
-  Coulomb (electron-electron) energy:                              17.5453073002
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000288       -17.1646134741  1.26E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-  Overlap energy of the core charge distribution:               0.00000004530260
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82132973265565
-  Hartree energy:                                              17.97427065211214
-  Exchange-correlation energy:                                 -4.12732335829226
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54530730017107
-
-  Total energy:                                               -17.16461347413670
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626164                 -0.626164
-       2     H        2          0.686782                  0.313218
-       3     H        2          0.687054                  0.312946
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67418017309735
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476821                 -0.476821
-       2     H        2          0.762201                  0.237799
-       3     H        2          0.760978                  0.239022
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700071
-     2  H     0.350312
-     3  H     0.349757
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16635903 Y=    1.90889013 Z=   -1.02188838     Total=      2.17158760
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90577030      -0.46823129      -0.32336037      -0.24931587
- Fermi Energy [eV] :   -6.784230
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992570       -0.0000007430
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8213247793
-  Hartree energy:                                                  17.9742685254
-  Exchange-correlation energy:                                     -4.1273231540
-  Coulomb (electron-electron) energy:                              17.5453037388
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022582    0.262753   -0.138635
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057677    0.679317   -0.356673
-     1       1          gth_ppl      0.011011   -0.131096    0.068493
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010807    0.128933   -0.067287
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120940    1.392420   -0.735109
-     1       1         rho_elec      0.201379   -2.330897    1.232212
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000383    0.001430    0.003001
-
-     2       2          overlap     -0.058435   -0.218071   -0.082050
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166793   -0.583426   -0.246287
-     2       2          gth_ppl      0.030823    0.110923    0.044547
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031633   -0.110708   -0.046672
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022148   -0.073978   -0.033849
-     2       2         rho_elec      0.248314    0.875523    0.364477
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000129    0.000261    0.000167
-
-     3       2          overlap      0.081017   -0.044682    0.220684
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224470   -0.095890    0.602961
-     3       2          gth_ppl     -0.041834    0.020174   -0.113040
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042440   -0.018225    0.113958
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029278   -0.009846    0.077880
-     3       2         rho_elec     -0.335402    0.148411   -0.902416
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000032   -0.000058    0.000027
-
-  Sum of total                       0.000481    0.001633    0.003195
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620349906528
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00012898    -0.00026139    -0.00016666
-      3      2      H           0.00003160     0.00005818    -0.00002749
- SUM OF ATOMIC FORCES          -0.00009737    -0.00020321    -0.00019415     0.00029744
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016298       -0.0000016298
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8212629777
-  Hartree energy:                                                  17.9743261310
-  Exchange-correlation energy:                                     -4.1273189862
-  Coulomb (electron-electron) energy:                              17.5453027369
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00036815       -17.1646203780 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8215455058
-  Hartree energy:                                                  17.9742186429
-  Exchange-correlation energy:                                     -4.1273398709
-  Coulomb (electron-electron) energy:                              17.5454130505
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00004074       -17.1644662228  1.54E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8213561350
-  Hartree energy:                                                  17.9742429443
-  Exchange-correlation energy:                                     -4.1273374836
-  Coulomb (electron-electron) energy:                              17.5453921222
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00002650       -17.1646289049 -1.63E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8214356398
-  Hartree energy:                                                  17.9742218120
-  Exchange-correlation energy:                                     -4.1273416315
-  Coulomb (electron-electron) energy:                              17.5454165292
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001168       -17.1645746803  5.42E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8213865534
-  Hartree energy:                                                  17.9742227903
-  Exchange-correlation energy:                                     -4.1273416262
-  Coulomb (electron-electron) energy:                              17.5454168168
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000089       -17.1646227830 -4.81E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-  Overlap energy of the core charge distribution:               0.00000004533974
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82138655342980
-  Hartree energy:                                              17.97422279033758
-  Exchange-correlation energy:                                 -4.12734162622361
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54541681676019
-
-  Total energy:                                               -17.16462278303133
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626154                 -0.626154
-       2     H        2          0.686786                  0.313214
-       3     H        2          0.687061                  0.312939
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67425302832944
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476810                 -0.476810
-       2     H        2          0.762219                  0.237781
-       3     H        2          0.760971                  0.239029
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700064
-     2  H     0.350314
-     3  H     0.349748
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16627544 Y=    1.90888852 Z=   -1.02201748     Total=      2.17164054
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90578337      -0.46823175      -0.32337052      -0.24931952
- Fermi Energy [eV] :   -6.784329
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992567       -0.0000007433
-  Total charge density on r-space grids:       -0.0000023729
-  Total charge density g-space grids:          -0.0000023729
-
-
-  Core Hamiltonian energy:                                         12.8213882560
-  Hartree energy:                                                  17.9742235414
-  Exchange-correlation energy:                                     -4.1273416896
-  Coulomb (electron-electron) energy:                              17.5454180496
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022565    0.262780   -0.138648
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057623    0.679422   -0.356689
-     1       1          gth_ppl      0.010998   -0.131121    0.068492
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010794    0.128955   -0.067283
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120852    1.392454   -0.735144
-     1       1         rho_elec      0.201235   -2.331026    1.232300
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000398    0.001464    0.003029
-
-     2       2          overlap     -0.058431   -0.218094   -0.082043
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166788   -0.583518   -0.246282
-     2       2          gth_ppl      0.030824    0.110946    0.044549
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031634   -0.110729   -0.046675
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022167   -0.074039   -0.033879
-     2       2         rho_elec      0.248306    0.875652    0.364468
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000111    0.000217    0.000137
-
-     3       2          overlap      0.080996   -0.044686    0.220691
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224412   -0.095904    0.602971
-     3       2          gth_ppl     -0.041822    0.020176   -0.113041
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042428   -0.018226    0.113957
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029277   -0.009837    0.077875
-     3       2         rho_elec     -0.335315    0.148429   -0.902431
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000025   -0.000049    0.000023
-
-  Sum of total                       0.000484    0.001633    0.003189
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620392715186
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00011051    -0.00021730    -0.00013731
-      3      2      H           0.00002509     0.00004872    -0.00002324
- SUM OF ATOMIC FORCES          -0.00008542    -0.00016858    -0.00016054     0.00024797
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8214428999
-  Hartree energy:                                                  17.9741824954
-  Exchange-correlation energy:                                     -4.1273553051
-  Coulomb (electron-electron) energy:                              17.5454967357
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00007951       -17.1646204104 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8213971763
-  Hartree energy:                                                  17.9741997055
-  Exchange-correlation energy:                                     -4.1273518233
-  Coulomb (electron-electron) energy:                              17.5454788862
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00000609       -17.1646454420 -2.50E-05
-
-  *** SCF run converged in     2 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-  Overlap energy of the core charge distribution:               0.00000004535834
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82139717626357
-  Hartree energy:                                              17.97419970554164
-  Exchange-correlation energy:                                 -4.12735182326028
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54547888618420
-
-  Total energy:                                               -17.16464544201157
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626150                 -0.626150
-       2     H        2          0.686787                  0.313213
-       3     H        2          0.687063                  0.312937
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67429565005244
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476806                 -0.476806
-       2     H        2          0.762228                  0.237772
-       3     H        2          0.760966                  0.239034
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700063
-     2  H     0.350315
-     3  H     0.349746
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16623872 Y=    1.90888777 Z=   -1.02209393     Total=      2.17167305
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90578885      -0.46823080      -0.32337500      -0.24932068
- Fermi Energy [eV] :   -6.784361
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992566       -0.0000007434
-  Total charge density on r-space grids:       -0.0000023730
-  Total charge density g-space grids:          -0.0000023730
-
-
-  Core Hamiltonian energy:                                         12.8214250878
-  Hartree energy:                                                  17.9741967554
-  Exchange-correlation energy:                                     -4.1273517538
-  Coulomb (electron-electron) energy:                              17.5454801160
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022557    0.262793   -0.138654
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057596    0.679474   -0.356696
-     1       1          gth_ppl      0.010992   -0.131133    0.068491
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010787    0.128965   -0.067281
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120811    1.392476   -0.735162
-     1       1         rho_elec      0.201166   -2.331094    1.232345
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000406    0.001481    0.003044
-
-     2       2          overlap     -0.058429   -0.218105   -0.082040
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166786   -0.583563   -0.246280
-     2       2          gth_ppl      0.030825    0.110957    0.044550
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031635   -0.110739   -0.046676
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022176   -0.074069   -0.033895
-     2       2         rho_elec      0.248302    0.875715    0.364463
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000101    0.000195    0.000123
-
-     3       2          overlap      0.080986   -0.044689    0.220694
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224382   -0.095911    0.602975
-     3       2          gth_ppl     -0.041816    0.020177   -0.113041
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042422   -0.018226    0.113957
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029276   -0.009833    0.077873
-     3       2         rho_elec     -0.335270    0.148438   -0.902437
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000022   -0.000044    0.000020
-
-  Sum of total                       0.000485    0.001633    0.003187
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620411153415
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00010125    -0.00019540    -0.00012264
-      3      2      H           0.00002190     0.00004380    -0.00002045
- SUM OF ATOMIC FORCES          -0.00007936    -0.00015159    -0.00014309     0.00022305
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214551996
-  Hartree energy:                                                  17.9741734885
-  Exchange-correlation energy:                                     -4.1273586072
-  Coulomb (electron-electron) energy:                              17.5455220025
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00003528       -17.1646204196 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214000551
-  Hartree energy:                                                  17.9741949210
-  Exchange-correlation energy:                                     -4.1273547429
-  Coulomb (electron-electron) energy:                              17.5454995687
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00001346       -17.1646502673 -2.98E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214476827
-  Hartree energy:                                                  17.9741875093
-  Exchange-correlation energy:                                     -4.1273560223
-  Coulomb (electron-electron) energy:                              17.5455063410
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00000442       -17.1646113309  3.89E-05
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004536764
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82144768271486
-  Hartree energy:                                              17.97418750926681
-  Exchange-correlation energy:                                 -4.12735602233785
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54550634098871
-
-  Total energy:                                               -17.16461133090337
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626145                 -0.626145
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687066                  0.312934
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67430651348289
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476802                 -0.476802
-       2     H        2          0.762233                  0.237767
-       3     H        2          0.760966                  0.239034
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700059
-     2  H     0.350315
-     3  H     0.349742
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16621569 Y=    1.90888294 Z=   -1.02211977     Total=      2.17167920
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90579223      -0.46823118      -0.32337729      -0.24932136
- Fermi Energy [eV] :   -6.784379
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214348916
-  Hartree energy:                                                  17.9741905625
-  Exchange-correlation energy:                                     -4.1273553732
-  Coulomb (electron-electron) energy:                              17.5455025446
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022553    0.262801   -0.138657
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057583    0.679501   -0.356700
-     1       1          gth_ppl      0.010988   -0.131140    0.068491
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010784    0.128971   -0.067280
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120788    1.392479   -0.735173
-     1       1         rho_elec      0.201129   -2.331122    1.232369
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000410    0.001490    0.003050
-
-     2       2          overlap     -0.058428   -0.218111   -0.082038
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166785   -0.583587   -0.246279
-     2       2          gth_ppl      0.030825    0.110963    0.044550
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031635   -0.110745   -0.046677
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022181   -0.074084   -0.033903
-     2       2         rho_elec      0.248300    0.875749    0.364461
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000097    0.000184    0.000115
-
-     3       2          overlap      0.080981   -0.044690    0.220695
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224368   -0.095914    0.602978
-     3       2          gth_ppl     -0.041814    0.020177   -0.113041
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042419   -0.018226    0.113957
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029276   -0.009831    0.077872
-     3       2         rho_elec     -0.335249    0.148442   -0.902442
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000020   -0.000042    0.000020
-
-  Sum of total                       0.000486    0.001633    0.003185
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620419635455
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00009667    -0.00018421    -0.00011532
-      3      2      H           0.00002037     0.00004153    -0.00001957
- SUM OF ATOMIC FORCES          -0.00007630    -0.00014267    -0.00013488     0.00021064
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214238824
-  Hartree energy:                                                  17.9742008142
-  Exchange-correlation energy:                                     -4.1273546198
-  Coulomb (electron-electron) energy:                              17.5454979733
-        Maximum deviation from MO S-orthonormality                    0.2295E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00003086       -17.1646204236 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214900909
-  Hartree energy:                                                  17.9741751664
-  Exchange-correlation energy:                                     -4.1273593062
-  Coulomb (electron-electron) energy:                              17.5455252628
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00001371       -17.1645845494  3.59E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214325737
-  Hartree energy:                                                  17.9741834841
-  Exchange-correlation energy:                                     -4.1273579417
-  Coulomb (electron-electron) energy:                              17.5455181985
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00000311       -17.1646323844 -4.78E-05
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004537229
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82143257373502
-  Hartree energy:                                              17.97418348410880
-  Exchange-correlation energy:                                 -4.12735794172611
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54551819852735
-
-  Total energy:                                               -17.16463238442483
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626145                 -0.626145
-       2     H        2          0.686788                  0.313212
-       3     H        2          0.687067                  0.312933
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67431954421751
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476801                 -0.476801
-       2     H        2          0.762235                  0.237765
-       3     H        2          0.760965                  0.239035
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700058
-     2  H     0.350316
-     3  H     0.349740
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16620425 Y=    1.90888469 Z=   -1.02213459     Total=      2.17168684
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90579415      -0.46823144      -0.32337870      -0.24932205
- Fermi Energy [eV] :   -6.784398
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214461624
-  Hartree energy:                                                  17.9741821856
-  Exchange-correlation energy:                                     -4.1273582711
-  Coulomb (electron-electron) energy:                              17.5455202005
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022551    0.262804   -0.138659
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057576    0.679514   -0.356702
-     1       1          gth_ppl      0.010987   -0.131143    0.068491
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010782    0.128973   -0.067279
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120776    1.392483   -0.735176
-     1       1         rho_elec      0.201110   -2.331138    1.232379
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000412    0.001494    0.003054
-
-     2       2          overlap     -0.058427   -0.218114   -0.082037
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166784   -0.583598   -0.246278
-     2       2          gth_ppl      0.030825    0.110965    0.044551
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031635   -0.110747   -0.046677
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022183   -0.074092   -0.033906
-     2       2         rho_elec      0.248299    0.875765    0.364460
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000094    0.000179    0.000112
-
-     3       2          overlap      0.080978   -0.044690    0.220696
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224360   -0.095916    0.602980
-     3       2          gth_ppl     -0.041812    0.020177   -0.113041
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042417   -0.018226    0.113956
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029275   -0.009830    0.077871
-     3       2         rho_elec     -0.335238    0.148445   -0.902444
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000020   -0.000040    0.000019
-
-  Sum of total                       0.000487    0.001633    0.003185
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620423690280
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00009434    -0.00017871    -0.00011162
-      3      2      H           0.00001951     0.00004036    -0.00001918
- SUM OF ATOMIC FORCES          -0.00007483    -0.00013834    -0.00013081     0.00020457
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       7        ***
- *******************************************************************************
-
- --------  Informations at step =    10 ------------
-  Optimization Method        =                   CG
-  Total Energy               =       -17.1646204237
-  Real energy change         =         0.0000000310
-  Decrease in energy         =                   NO
-  Used time                  =               50.690
-
-  Convergence check :
-  Max. step size             =         0.0010438900
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                   NO
-  RMS step size              =         0.0005033489
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                  YES
-  Max. gradient              =         0.0001794506
-  Conv. limit for gradients  =         0.0010000000
-  Conv. in gradients         =                  YES
-  RMS gradient               =         0.0000865285
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214673393
-  Hartree energy:                                                  17.9741646046
-  Exchange-correlation energy:                                     -4.1273618670
-  Coulomb (electron-electron) energy:                              17.5455411808
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00001691       -17.1646204237 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214038520
-  Hartree energy:                                                  17.9741890543
-  Exchange-correlation energy:                                     -4.1273573144
-  Coulomb (electron-electron) energy:                              17.5455151576
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00001101       -17.1646549086 -3.45E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214562422
-  Hartree energy:                                                  17.9741831830
-  Exchange-correlation energy:                                     -4.1273581550
-  Coulomb (electron-electron) energy:                              17.5455197199
-        Maximum deviation from MO S-orthonormality                    0.7772E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00000233       -17.1646092303  4.57E-05
-
-  *** SCF run converged in     3 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004537229
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82145624221130
-  Hartree energy:                                              17.97418318302654
-  Exchange-correlation energy:                                 -4.12735815501678
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54551971991866
-
-  Total energy:                                               -17.16460923032148
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_10.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626145                 -0.626145
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687067                  0.312933
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67431877410041
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476801                 -0.476801
-       2     H        2          0.762235                  0.237765
-       3     H        2          0.760965                  0.239035
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700058
-     2  H     0.350316
-     3  H     0.349740
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16620474 Y=    1.90888415 Z=   -1.02213532     Total=      2.17168674
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90579393      -0.46823125      -0.32337856      -0.24932186
- Fermi Energy [eV] :   -6.784393
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214454944
-  Hartree energy:                                                  17.9741827286
-  Exchange-correlation energy:                                     -4.1273581462
-  Coulomb (electron-electron) energy:                              17.5455194733
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022551    0.262804   -0.138659
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057576    0.679514   -0.356702
-     1       1          gth_ppl      0.010987   -0.131143    0.068491
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010782    0.128973   -0.067279
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120776    1.392484   -0.735176
-     1       1         rho_elec      0.201110   -2.331138    1.232379
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000412    0.001494    0.003054
-
-     2       2          overlap     -0.058427   -0.218114   -0.082037
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166784   -0.583598   -0.246278
-     2       2          gth_ppl      0.030825    0.110965    0.044551
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031635   -0.110747   -0.046677
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022183   -0.074092   -0.033906
-     2       2         rho_elec      0.248299    0.875765    0.364460
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000094    0.000179    0.000112
-
-     3       2          overlap      0.080978   -0.044690    0.220696
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224360   -0.095916    0.602980
-     3       2          gth_ppl     -0.041812    0.020177   -0.113041
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042417   -0.018226    0.113956
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029275   -0.009830    0.077871
-     3       2         rho_elec     -0.335238    0.148445   -0.902444
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000020   -0.000040    0.000019
-
-  Sum of total                       0.000487    0.001633    0.003185
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620423690330
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00009436    -0.00017874    -0.00011164
-      3      2      H           0.00001954     0.00004035    -0.00001910
- SUM OF ATOMIC FORCES          -0.00007482    -0.00013839    -0.00013074     0.00020456
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- --------------------------
- OPTIMIZATION STEP:     11
- --------------------------
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214318800
-  Hartree energy:                                                  17.9741939661
-  Exchange-correlation energy:                                     -4.1273557692
-  Coulomb (electron-electron) energy:                              17.5455060258
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00001091       -17.1646204237 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8214681590
-  Hartree energy:                                                  17.9741800584
-  Exchange-correlation energy:                                     -4.1273583975
-  Coulomb (electron-electron) energy:                              17.5455208296
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00000606       -17.1646006807  1.97E-05
-
-  *** SCF run converged in     2 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992565       -0.0000007435
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-  Overlap energy of the core charge distribution:               0.00000004537229
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82146815897334
-  Hartree energy:                                              17.97418005836584
-  Exchange-correlation energy:                                 -4.12735839745942
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54552082958247
-
-  Total energy:                                               -17.16460068066278
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626143                 -0.626143
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687068                  0.312932
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67431156022991
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476800                 -0.476800
-       2     H        2          0.762235                  0.237765
-       3     H        2          0.760965                  0.239035
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700057
-     2  H     0.350315
-     3  H     0.349740
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16620402 Y=    1.90888131 Z=   -1.02213292     Total=      2.17168307
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90579382      -0.46823121      -0.32337838      -0.24932168
- Fermi Energy [eV] :   -6.784388
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164600680662783
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023752
-  Total charge density g-space grids:          -0.0000023752
-
-
-  Core Hamiltonian energy:                                         12.8217007984
-  Hartree energy:                                                  17.9740654189
-  Exchange-correlation energy:                                     -4.1274959490
-  Coulomb (electron-electron) energy:                              17.5464626977
-        Maximum deviation from MO S-orthonormality                    0.3331E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00092481       -17.1646202317 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023750
-  Total charge density g-space grids:          -0.0000023750
-
-
-  Core Hamiltonian energy:                                         12.8232193853
-  Hartree energy:                                                  17.9734856417
-  Exchange-correlation energy:                                     -4.1276073086
-  Coulomb (electron-electron) energy:                              17.5470712879
-        Maximum deviation from MO S-orthonormality                    0.1887E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00022723       -17.1637927816  8.27E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8221165355
-  Hartree energy:                                                  17.9735854740
-  Exchange-correlation energy:                                     -4.1275984610
-  Coulomb (electron-electron) energy:                              17.5470002276
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00011314       -17.1647869515 -9.94E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8224115849
-  Hartree energy:                                                  17.9735480264
-  Exchange-correlation energy:                                     -4.1276071669
-  Coulomb (electron-electron) energy:                              17.5470530194
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00003418       -17.1645380556  2.49E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8223134207
-  Hartree energy:                                                  17.9735523811
-  Exchange-correlation energy:                                     -4.1276072319
-  Coulomb (electron-electron) energy:                              17.5470549738
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000384       -17.1646319301 -9.39E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-  Overlap energy of the core charge distribution:               0.00000004586647
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82231342074017
-  Hartree energy:                                              17.97355238112557
-  Exchange-correlation energy:                                 -4.12760723193534
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54705497377120
-
-  Total energy:                                               -17.16463193011796
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626098                 -0.626098
-       2     H        2          0.686791                  0.313209
-       3     H        2          0.687112                  0.312888
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67538137557992
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476639                 -0.476639
-       2     H        2          0.762461                  0.237539
-       3     H        2          0.760900                  0.239100
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700135
-     2  H     0.350415
-     3  H     0.349718
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16642575 Y=    1.90865093 Z=   -1.02255065     Total=      2.17169421
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90592132      -0.46830126      -0.32342130      -0.24935036
- Fermi Energy [eV] :   -6.785168
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164631930117956
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016278       -0.0000016278
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023779
-  Total charge density g-space grids:          -0.0000023779
-
-
-  Core Hamiltonian energy:                                         12.8239873447
-  Hartree energy:                                                  17.9723405414
-  Exchange-correlation energy:                                     -4.1280559023
-  Coulomb (electron-electron) energy:                              17.5497976122
-        Maximum deviation from MO S-orthonormality                    0.2600E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00035204       -17.1646185155 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016279       -0.0000016279
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023780
-  Total charge density g-space grids:          -0.0000023780
-
-
-  Core Hamiltonian energy:                                         12.8233927474
-  Hartree energy:                                                  17.9725674573
-  Exchange-correlation energy:                                     -4.1280122460
-  Coulomb (electron-electron) energy:                              17.5495585655
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00008938       -17.1649425405 -3.24E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016281       -0.0000016281
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023782
-  Total charge density g-space grids:          -0.0000023782
-
-
-  Core Hamiltonian energy:                                         12.8238267835
-  Hartree energy:                                                  17.9725281196
-  Exchange-correlation energy:                                     -4.1280156823
-  Coulomb (electron-electron) energy:                              17.5495857963
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00004240       -17.1645512785  3.91E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016281       -0.0000016281
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023782
-  Total charge density g-space grids:          -0.0000023782
-
-
-  Core Hamiltonian energy:                                         12.8237131982
-  Hartree energy:                                                  17.9725415621
-  Exchange-correlation energy:                                     -4.1280124840
-  Coulomb (electron-electron) energy:                              17.5495663208
-        Maximum deviation from MO S-orthonormality                    0.2887E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001252       -17.1646482229 -9.69E-05
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016281       -0.0000016281
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023782
-  Total charge density g-space grids:          -0.0000023782
-
-
-  Core Hamiltonian energy:                                         12.8237489484
-  Hartree energy:                                                  17.9725399167
-  Exchange-correlation energy:                                     -4.1280124482
-  Coulomb (electron-electron) energy:                              17.5495655075
-        Maximum deviation from MO S-orthonormality                    0.3331E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000143       -17.1646140823  3.41E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016281       -0.0000016281
-  Core density on regular grids:                7.9999992499       -0.0000007501
-  Total charge density on r-space grids:       -0.0000023782
-  Total charge density g-space grids:          -0.0000023782
-
-  Overlap energy of the core charge distribution:               0.00000004669072
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82374894843944
-  Hartree energy:                                              17.97253991668769
-  Exchange-correlation energy:                                 -4.12801244816915
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54956550754499
-
-  Total energy:                                               -17.16461408226613
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626021                 -0.626021
-       2     H        2          0.686794                  0.313206
-       3     H        2          0.687184                  0.312816
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.724                          0.276
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67711398448732
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476377                 -0.476377
-       2     H        2          0.762829                  0.237171
-       3     H        2          0.760794                  0.239206
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700259
-     2  H     0.350575
-     3  H     0.349682
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16678795 Y=    1.90826425 Z=   -1.02323106     Total=      2.17170267
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90612511      -0.46841156      -0.32348759      -0.24939367
- Fermi Energy [eV] :   -6.786347
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164614082266134
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :       3        ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016268       -0.0000016268
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023724
-  Total charge density g-space grids:          -0.0000023724
-
-
-  Core Hamiltonian energy:                                         12.8244160123
-  Hartree energy:                                                  17.9718392102
-  Exchange-correlation energy:                                     -4.1279839544
-  Coulomb (electron-electron) energy:                              17.5490766448
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00319148       -17.1646192320 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016276       -0.0000016276
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8193300963
-  Hartree energy:                                                  17.9737800651
-  Exchange-correlation energy:                                     -4.1276110294
-  Coulomb (electron-electron) energy:                              17.5470410868
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8577E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00075778       -17.1673913680 -2.77E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023746
-  Total charge density g-space grids:          -0.0000023746
-
-
-  Core Hamiltonian energy:                                         12.8230068021
-  Hartree energy:                                                  17.9734450036
-  Exchange-correlation energy:                                     -4.1276407065
-  Coulomb (electron-electron) energy:                              17.5472817290
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00038755       -17.1640794008  3.31E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023746
-  Total charge density g-space grids:          -0.0000023746
-
-
-  Core Hamiltonian energy:                                         12.8220031902
-  Hartree energy:                                                  17.9735803010
-  Exchange-correlation energy:                                     -4.1276098040
-  Coulomb (electron-electron) energy:                              17.5470947134
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00011983       -17.1649168128 -8.37E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8223538800
-  Hartree energy:                                                  17.9735653558
-  Exchange-correlation energy:                                     -4.1276096024
-  Coulomb (electron-electron) energy:                              17.5470883028
-        Maximum deviation from MO S-orthonormality                    0.8882E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00001319       -17.1645808666  3.36E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8223309108
-  Hartree energy:                                                  17.9735587032
-  Exchange-correlation energy:                                     -4.1276086271
-  Coulomb (electron-electron) energy:                              17.5470773813
-        Maximum deviation from MO S-orthonormality                    0.1443E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000468       -17.1646095132 -2.86E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-  Overlap energy of the core charge distribution:               0.00000004586647
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82233091079332
-  Hartree energy:                                              17.97355870318691
-  Exchange-correlation energy:                                 -4.12760862714856
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54707738129601
-
-  Total energy:                                               -17.16460951321670
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626096                 -0.626096
-       2     H        2          0.686791                  0.313209
-       3     H        2          0.687112                  0.312888
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67538531914845
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476639                 -0.476639
-       2     H        2          0.762462                  0.237538
-       3     H        2          0.760899                  0.239101
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700133
-     2  H     0.350413
-     3  H     0.349718
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16642908 Y=    1.90863986 Z=   -1.02255574     Total=      2.17168714
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90591865      -0.46829854      -0.32341843      -0.24934762
- Fermi Energy [eV] :   -6.785094
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016290       -0.0000016290
-  Core density on regular grids:                7.9999992545       -0.0000007455
-  Total charge density on r-space grids:       -0.0000023745
-  Total charge density g-space grids:          -0.0000023745
-
-
-  Core Hamiltonian energy:                                         12.8223235742
-  Hartree energy:                                                  17.9735544050
-  Exchange-correlation energy:                                     -4.1276078035
-  Coulomb (electron-electron) energy:                              17.5470627852
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022515    0.263059   -0.138634
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057351    0.680531   -0.356406
-     1       1          gth_ppl      0.010920   -0.131409    0.068395
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010712    0.129246   -0.067179
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120638    1.392963   -0.734905
-     1       1         rho_elec      0.200878   -2.332413    1.232067
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000581    0.001977    0.003338
-
-     2       2          overlap     -0.058449   -0.218335   -0.082076
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166944   -0.584531   -0.246537
-     2       2          gth_ppl      0.030877    0.111217    0.044632
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031694   -0.111007   -0.046774
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022401   -0.074830   -0.034232
-     2       2         rho_elec      0.248524    0.877107    0.364828
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total     -0.000088   -0.000380   -0.000159
-
-     3       2          overlap      0.080965   -0.044723    0.220709
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224295   -0.096000    0.602943
-     3       2          gth_ppl     -0.041797    0.020192   -0.113026
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042407   -0.018238    0.113953
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029259   -0.009783    0.077818
-     3       2         rho_elec     -0.335153    0.148568   -0.902419
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000025    0.000015   -0.000021
-
-  Sum of total                       0.000469    0.001612    0.003158
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620324279014
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H           0.00008755     0.00038028     0.00015925
-      3      2      H           0.00002484    -0.00001508     0.00002129
- SUM OF ATOMIC FORCES           0.00011239     0.00036520     0.00018054     0.00042261
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016322       -0.0000016322
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023772
-  Total charge density g-space grids:          -0.0000023772
-
-
-  Core Hamiltonian energy:                                         12.8191041991
-  Hartree energy:                                                  17.9761500834
-  Exchange-correlation energy:                                     -4.1269823257
-  Coulomb (electron-electron) energy:                              17.5436089464
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1570E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00422657       -17.1646185435 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016312       -0.0000016312
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023762
-  Total charge density g-space grids:          -0.0000023762
-
-
-  Core Hamiltonian energy:                                         12.8258693672
-  Hartree energy:                                                  17.9735672212
-  Exchange-correlation energy:                                     -4.1274788016
-  Coulomb (electron-electron) energy:                              17.5463191052
-        Maximum deviation from MO S-orthonormality                    0.1332E-14
-        Minimum/Maximum MO magnitude              0.8584E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00100909       -17.1609327134  3.69E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023742
-  Total charge density g-space grids:          -0.0000023742
-
-
-  Core Hamiltonian energy:                                         12.8209723590
-  Hartree energy:                                                  17.9740140145
-  Exchange-correlation energy:                                     -4.1274395863
-  Coulomb (electron-electron) energy:                              17.5460006513
-        Maximum deviation from MO S-orthonormality                    0.2554E-14
-        Minimum/Maximum MO magnitude              0.8579E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00051174       -17.1653437131 -4.41E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023742
-  Total charge density g-space grids:          -0.0000023742
-
-
-  Core Hamiltonian energy:                                         12.8223050064
-  Hartree energy:                                                  17.9738358816
-  Exchange-correlation energy:                                     -4.1274805073
-  Coulomb (electron-electron) energy:                              17.5462481141
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00015800       -17.1642301197  1.11E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023743
-  Total charge density g-space grids:          -0.0000023743
-
-
-  Core Hamiltonian energy:                                         12.8218420750
-  Hartree energy:                                                  17.9738557124
-  Exchange-correlation energy:                                     -4.1274807448
-  Coulomb (electron-electron) energy:                              17.5462567028
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00001749       -17.1646734577 -4.43E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023743
-  Total charge density g-space grids:          -0.0000023743
-
-
-  Core Hamiltonian energy:                                         12.8218724019
-  Hartree energy:                                                  17.9738647267
-  Exchange-correlation energy:                                     -4.1274819453
-  Coulomb (electron-electron) energy:                              17.5462711487
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     6 Pulay/Diag. 0.50E+00    0.6     0.00000629       -17.1646353170  3.81E-05
-
-  *** SCF run converged in     6 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023743
-  Total charge density g-space grids:          -0.0000023743
-
-  Overlap energy of the core charge distribution:               0.00000004561795
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82187240192427
-  Hartree energy:                                              17.97386472673540
-  Exchange-correlation energy:                                 -4.12748194532098
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54627114866646
-
-  Total energy:                                               -17.16463531695820
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626123                 -0.626123
-       2     H        2          0.686788                  0.313212
-       3     H        2          0.687088                  0.312912
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67484977137154
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476721                 -0.476721
-       2     H        2          0.762347                  0.237653
-       3     H        2          0.760932                  0.239068
- # Total charge                  8.000000                 -0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700099
-     2  H     0.350368
-     3  H     0.349729
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16631324 Y=    1.90877738 Z=   -1.02234095     Total=      2.17169800
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90585947      -0.46826817      -0.32340204      -0.24933810
- Fermi Energy [eV] :   -6.784835
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992550       -0.0000007450
-  Total charge density on r-space grids:       -0.0000023743
-  Total charge density g-space grids:          -0.0000023743
-
-
-  Core Hamiltonian energy:                                         12.8218822983
-  Hartree energy:                                                  17.9738705231
-  Exchange-correlation energy:                                     -4.1274827914
-  Coulomb (electron-electron) energy:                              17.5462904642
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022533    0.262932   -0.138647
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057464    0.680022   -0.356555
-     1       1          gth_ppl      0.010953   -0.131276    0.068443
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010747    0.129110   -0.067229
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120708    1.392725   -0.735042
-     1       1         rho_elec      0.200995   -2.331777    1.232226
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000496    0.001736    0.003195
-
-     2       2          overlap     -0.058439   -0.218225   -0.082057
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166864   -0.584064   -0.246407
-     2       2          gth_ppl      0.030851    0.111091    0.044591
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031665   -0.110878   -0.046726
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022292   -0.074460   -0.034069
-     2       2         rho_elec      0.248412    0.876436    0.364644
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000003   -0.000101   -0.000024
-
-     3       2          overlap      0.080972   -0.044707    0.220704
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224328   -0.095958    0.602962
-     3       2          gth_ppl     -0.041805    0.020185   -0.113034
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042412   -0.018232    0.113955
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029267   -0.009806    0.077845
-     3       2         rho_elec     -0.335196    0.148505   -0.902433
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000022   -0.000013   -0.000000
-
-  Sum of total                       0.000478    0.001622    0.003171
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620470222584
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00000336     0.00010068     0.00002389
-      3      2      H           0.00002184     0.00001274     0.00000016
- SUM OF ATOMIC FORCES           0.00001848     0.00011342     0.00002405     0.00011740
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016280       -0.0000016280
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023726
-  Total charge density g-space grids:          -0.0000023726
-
-
-  Core Hamiltonian energy:                                         12.8230967497
-  Hartree energy:                                                  17.9728636864
-  Exchange-correlation energy:                                     -4.1276899692
-  Coulomb (electron-electron) energy:                              17.5473743262
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1572E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00202918       -17.1646200334 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016285       -0.0000016285
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023731
-  Total charge density g-space grids:          -0.0000023731
-
-
-  Core Hamiltonian energy:                                         12.8198655875
-  Hartree energy:                                                  17.9740964256
-  Exchange-correlation energy:                                     -4.1274527114
-  Coulomb (electron-electron) energy:                              17.5460784459
-        Maximum deviation from MO S-orthonormality                    0.1998E-14
-        Minimum/Maximum MO magnitude              0.8578E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.6     0.00048217       -17.1663811987 -1.76E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8222068161
-  Hartree energy:                                                  17.9738813386
-  Exchange-correlation energy:                                     -4.1274715131
-  Coulomb (electron-electron) energy:                              17.5462303361
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.6     0.00024088       -17.1642738587  2.11E-03
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8215697757
-  Hartree energy:                                                  17.9739662083
-  Exchange-correlation energy:                                     -4.1274519752
-  Coulomb (electron-electron) energy:                              17.5461120662
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.6     0.00007470       -17.1648064916 -5.33E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8217903637
-  Hartree energy:                                                  17.9739567877
-  Exchange-correlation energy:                                     -4.1274518267
-  Coulomb (electron-electron) energy:                              17.5461078729
-        Maximum deviation from MO S-orthonormality                    0.2442E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.6     0.00000826       -17.1645951758  2.11E-04
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-  Overlap energy of the core charge distribution:               0.00000004555422
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82179036365435
-  Hartree energy:                                              17.97395678767446
-  Exchange-correlation energy:                                 -4.12745182674554
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54610787290741
-
-  Total energy:                                               -17.16459517577734
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626127                 -0.626127
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687084                  0.312916
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67471991600816
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476741                 -0.476741
-       2     H        2          0.762319                  0.237681
-       3     H        2          0.760940                  0.239060
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700086
-     2  H     0.350351
-     3  H     0.349733
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16629029 Y=    1.90879015 Z=   -1.02229622     Total=      2.17168641
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90583884      -0.46825486      -0.32339205      -0.24933014
- Fermi Energy [eV] :   -6.784618
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8217758786
-  Hartree energy:                                                  17.9739456027
-  Exchange-correlation energy:                                     -4.1274514575
-  Coulomb (electron-electron) energy:                              17.5460959453
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022537    0.262898   -0.138649
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057492    0.679892   -0.356592
-     1       1          gth_ppl      0.010962   -0.131242    0.068455
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010756    0.129074   -0.067242
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120726    1.392661   -0.735078
-     1       1         rho_elec      0.201024   -2.331612    1.232265
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000475    0.001673    0.003160
-
-     2       2          overlap     -0.058435   -0.218196   -0.082051
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166844   -0.583944   -0.246374
-     2       2          gth_ppl      0.030845    0.111059    0.044581
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031657   -0.110844   -0.046713
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022264   -0.074365   -0.034027
-     2       2         rho_elec      0.248383    0.876262    0.364597
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000027   -0.000028    0.000011
-
-     3       2          overlap      0.080973   -0.044703    0.220700
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224336   -0.095948    0.602966
-     3       2          gth_ppl     -0.041807    0.020183   -0.113036
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042413   -0.018231    0.113955
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029269   -0.009812    0.077851
-     3       2         rho_elec     -0.335206    0.148491   -0.902433
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000022   -0.000020    0.000004
-
-  Sum of total                       0.000480    0.001625    0.003175
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620476604888
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00002701     0.00002807    -0.00001137
-      3      2      H           0.00002170     0.00001969    -0.00000359
- SUM OF ATOMIC FORCES          -0.00000531     0.00004776    -0.00001496     0.00005033
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016297       -0.0000016297
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023743
-  Total charge density g-space grids:          -0.0000023743
-
-
-  Core Hamiltonian energy:                                         12.8215072878
-  Hartree energy:                                                  17.9741651452
-  Exchange-correlation energy:                                     -4.1274023883
-  Coulomb (electron-electron) energy:                              17.5458331732
-        Maximum deviation from MO S-orthonormality                    0.4441E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00043987       -17.1646204556 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016296       -0.0000016296
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023742
-  Total charge density g-space grids:          -0.0000023742
-
-
-  Core Hamiltonian energy:                                         12.8221569141
-  Hartree energy:                                                  17.9739178683
-  Exchange-correlation energy:                                     -4.1274505132
-  Coulomb (electron-electron) energy:                              17.5460959414
-        Maximum deviation from MO S-orthonormality                    0.2220E-14
-        Minimum/Maximum MO magnitude              0.8581E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00009659       -17.1642662312  3.54E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8216865004
-  Hartree energy:                                                  17.9739641124
-  Exchange-correlation energy:                                     -4.1274468055
-  Coulomb (electron-electron) energy:                              17.5460656479
-        Maximum deviation from MO S-orthonormality                    0.1110E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     3 Pulay/Diag. 0.50E+00    0.5     0.00004548       -17.1646866931 -4.20E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8218195040
-  Hartree energy:                                                  17.9739444972
-  Exchange-correlation energy:                                     -4.1274513066
-  Coulomb (electron-electron) energy:                              17.5460927046
-        Maximum deviation from MO S-orthonormality                    0.1776E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     4 Pulay/Diag. 0.50E+00    0.5     0.00001528       -17.1645778057  1.09E-04
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8217693341
-  Hartree energy:                                                  17.9739464442
-  Exchange-correlation energy:                                     -4.1274513485
-  Coulomb (electron-electron) energy:                              17.5460936542
-        Maximum deviation from MO S-orthonormality                    0.9992E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     5 Pulay/Diag. 0.50E+00    0.5     0.00000160       -17.1646260706 -4.83E-05
-
-  *** SCF run converged in     5 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-  Overlap energy of the core charge distribution:               0.00000004555605
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82176933408556
-  Hartree energy:                                              17.97394644419198
-  Exchange-correlation energy:                                 -4.12745134851592
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54609365422449
-
-  Total energy:                                               -17.16462607059717
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626127                 -0.626127
-       2     H        2          0.686789                  0.313211
-       3     H        2          0.687084                  0.312916
- # Total charge                  8.000000                 -0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67471595517407
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476740                 -0.476740
-       2     H        2          0.762320                  0.237680
-       3     H        2          0.760940                  0.239060
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700087
-     2  H     0.350353
-     3  H     0.349732
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=      0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16628711 Y=    1.90879767 Z=   -1.02229015     Total=      2.17168992
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584173      -0.46825759      -0.32339469      -0.24933265
- Fermi Energy [eV] :   -6.784686
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016294       -0.0000016294
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023740
-  Total charge density g-space grids:          -0.0000023740
-
-
-  Core Hamiltonian energy:                                         12.8217723565
-  Hartree energy:                                                  17.9739490463
-  Exchange-correlation energy:                                     -4.1274513790
-  Coulomb (electron-electron) energy:                              17.5460960868
-
-
- FORCES [a.u.]
-
-  Atom    Kind        Component        X           Y           Z
-
-     1       1          overlap     -0.022538    0.262900   -0.138650
-     1       1     overlap_admm      0.000000    0.000000    0.000000
-     1       1          kinetic     -0.057492    0.679895   -0.356591
-     1       1          gth_ppl      0.010962   -0.131243    0.068455
-     1       1         gth_nlcc      0.000000    0.000000    0.000000
-     1       1         gth_ppnl     -0.010756    0.129075   -0.067242
-     1       1     core_overlap     -0.000000    0.000000   -0.000000
-     1       1         rho_core     -0.120724    1.392663   -0.735074
-     1       1         rho_elec      0.201023   -2.331616    1.232262
-     1       1         rho_lri_el    0.000000    0.000000    0.000000
-     1       1         ch_pulay      0.000000    0.000000    0.000000
-     1       1       dispersion      0.000000    0.000000    0.000000
-     1       1            other      0.000000    0.000000    0.000000
-     1       1          fock_4c      0.000000    0.000000    0.000000
-     1       1           hfx_ri      0.000000    0.000000    0.000000
-     1       1        ehrenfest      0.000000    0.000000    0.000000
-     1       1           efield      0.000000    0.000000    0.000000
-     1       1              eev      0.000000    0.000000    0.000000
-     1       1      mp2_non_sep      0.000000    0.000000    0.000000
-     1       1          mp2_sep      0.000000    0.000000    0.000000
-     1       1            total      0.000475    0.001675    0.003160
-
-     2       2          overlap     -0.058436   -0.218197   -0.082052
-     2       2     overlap_admm      0.000000    0.000000    0.000000
-     2       2          kinetic     -0.166844   -0.583947   -0.246375
-     2       2          gth_ppl      0.030845    0.111060    0.044581
-     2       2         gth_nlcc      0.000000    0.000000    0.000000
-     2       2         gth_ppnl     -0.031657   -0.110845   -0.046713
-     2       2     core_overlap     -0.000000   -0.000000   -0.000000
-     2       2         rho_core     -0.022265   -0.074368   -0.034028
-     2       2         rho_elec      0.248383    0.876267    0.364598
-     2       2         rho_lri_el    0.000000    0.000000    0.000000
-     2       2         ch_pulay      0.000000    0.000000    0.000000
-     2       2       dispersion      0.000000    0.000000    0.000000
-     2       2            other      0.000000    0.000000    0.000000
-     2       2          fock_4c      0.000000    0.000000    0.000000
-     2       2           hfx_ri      0.000000    0.000000    0.000000
-     2       2        ehrenfest      0.000000    0.000000    0.000000
-     2       2           efield      0.000000    0.000000    0.000000
-     2       2              eev      0.000000    0.000000    0.000000
-     2       2      mp2_non_sep      0.000000    0.000000    0.000000
-     2       2          mp2_sep      0.000000    0.000000    0.000000
-     2       2            total      0.000026   -0.000030    0.000010
-
-     3       2          overlap      0.080973   -0.044703    0.220702
-     3       2     overlap_admm      0.000000    0.000000    0.000000
-     3       2          kinetic      0.224336   -0.095948    0.602966
-     3       2          gth_ppl     -0.041807    0.020183   -0.113036
-     3       2         gth_nlcc      0.000000    0.000000    0.000000
-     3       2         gth_ppnl      0.042413   -0.018231    0.113955
-     3       2     core_overlap      0.000000   -0.000000    0.000000
-     3       2         rho_core      0.029269   -0.009812    0.077852
-     3       2         rho_elec     -0.335207    0.148490   -0.902435
-     3       2         rho_lri_el    0.000000    0.000000    0.000000
-     3       2         ch_pulay      0.000000    0.000000    0.000000
-     3       2       dispersion      0.000000    0.000000    0.000000
-     3       2            other      0.000000    0.000000    0.000000
-     3       2          fock_4c      0.000000    0.000000    0.000000
-     3       2           hfx_ri      0.000000    0.000000    0.000000
-     3       2        ehrenfest      0.000000    0.000000    0.000000
-     3       2           efield      0.000000    0.000000    0.000000
-     3       2              eev      0.000000    0.000000    0.000000
-     3       2      mp2_non_sep      0.000000    0.000000    0.000000
-     3       2          mp2_sep      0.000000    0.000000    0.000000
-     3       2            total     -0.000021   -0.000020    0.000004
-
-  Sum of total                       0.000480    0.001625    0.003174
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164620476603673
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom   Kind   Element          X              Y              Z
-      1      1      O           0.00000000     0.00000000     0.00000000
-      2      2      H          -0.00002626     0.00003037    -0.00001023
-      3      2      H           0.00002139     0.00001965    -0.00000433
- SUM OF ATOMIC FORCES          -0.00000487     0.00005002    -0.00001456     0.00005232
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- *******************************************************************************
- ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :       4        ***
- *******************************************************************************
-
- --------  Informations at step =    11 ------------
-  Optimization Method        =                   SD
-  Total Energy               =       -17.1646204766
-  Real energy change         =        -0.0000000529
-  Decrease in energy         =                  YES
-  Used time                  =               36.023
-
-  Convergence check :
-  Max. step size             =         0.0003393150
-  Conv. limit for step size  =         0.0010000000
-  Convergence in step size   =                  YES
-  RMS step size              =         0.0001493298
-  Conv. limit for RMS step   =         0.0010000000
-  Convergence in RMS step    =                  YES
-  Max. gradient              =         0.0001787448
-  Conv. limit for gradients  =         0.0010000000
-  Conv. in gradients         =                  YES
-  RMS gradient               =         0.0000786642
-  Conv. limit for RMS grad.  =         0.0010000000
-  Conv. in RMS gradients     =                  YES
- ---------------------------------------------------
-
- *******************************************************************************
- ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
- *******************************************************************************
-
- REQUESTED STRUCTURE DATA
-
-                    Reevaluating energy at the minimum
-
- REQUESTED STRUCTURE DATA
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
-              Total number of particle pairs:                                  6
-              Total number of matrix elements:                               374
-              Average number of particle pairs:                                6
-              Maximum number of particle pairs:                                6
-              Average number of matrix element:                              374
-              Maximum number of matrix elements:                             374
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
-              Number  of non-zero blocks:                                      6
-              Percentage non-zero blocks:                                 100.00
-              Average number of blocks per CPU:                                6
-              Maximum number of blocks per CPU:                                6
-              Average number of matrix elements per CPU:                     384
-              Maximum number of matrix elements per CPU:                     384
-
- Initializing the DDAPC Environment
-
- Number of electrons:                                                          8
- Number of occupied orbitals:                                                  4
- Number of molecular orbitals:                                                 4
-
- Number of orbital functions:                                                 23
- Number of independent orbital functions:                                     23
-
- Parameters for the always stable predictor-corrector (ASPC) method:
-
-  ASPC order: 3
-
-  B(1) =   3.000000
-  B(2) =  -3.428571
-  B(3) =   1.928571
-  B(4) =  -0.571429
-  B(5) =   0.071429
-
- Extrapolation method: ASPC
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
-  Step     Update method      Time    Convergence         Total energy    Change
-  ------------------------------------------------------------------------------
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023739
-  Total charge density g-space grids:          -0.0000023739
-
-
-  Core Hamiltonian energy:                                         12.8217818791
-  Hartree energy:                                                  17.9739419421
-  Exchange-correlation energy:                                     -4.1274537971
-  Coulomb (electron-electron) energy:                              17.5461081270
-        Maximum deviation from MO S-orthonormality                    0.6661E-15
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     1 Pulay/Diag. 0.50E+00    0.3     0.00005615       -17.1646204762 -1.72E+01
-
-  Trace(PS):                                    8.0000000000
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023739
-  Total charge density g-space grids:          -0.0000023739
-
-
-  Core Hamiltonian energy:                                         12.8217560577
-  Hartree energy:                                                  17.9739511612
-  Exchange-correlation energy:                                     -4.1274514897
-  Coulomb (electron-electron) energy:                              17.5460958683
-        Maximum deviation from MO S-orthonormality                    0.1554E-14
-        Minimum/Maximum MO magnitude              0.8580E+00          0.1571E+01
-     2 Pulay/Diag. 0.50E+00    0.5     0.00000563       -17.1646347711 -1.43E-05
-
-  *** SCF run converged in     2 steps ***
-
-
-  Electronic density on regular grids:         -8.0000016293       -0.0000016293
-  Core density on regular grids:                7.9999992554       -0.0000007446
-  Total charge density on r-space grids:       -0.0000023739
-  Total charge density g-space grids:          -0.0000023739
-
-  Overlap energy of the core charge distribution:               0.00000004555422
-  Self energy of the core charge distribution:                -43.83289054591484
-  Core Hamiltonian energy:                                     12.82175605771009
-  Hartree energy:                                              17.97395116120773
-  Exchange-correlation energy:                                 -4.12745148966159
-  Coulomb Electron-Electron Interaction Energy 
-  - Already included in the total Hartree term                 17.54609586829395
-
-  Total energy:                                               -17.16463477110439
-
- The electron density is written in cube file format to the file:
-
- H2O-ELECTRON_DENSITY-1_11.cube
-
-
- MULLIKEN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.626128                 -0.626128
-       2     H        2          0.686790                  0.313210
-       3     H        2          0.687082                  0.312918
- # Total charge                  8.000000                  0.000000
-
-
- !-----------------------------------------------------------------------------!
-                           Hirschfeld Charges
-
-  #Atom  Element  Kind  Ref Charge     Population                     Net charge
-      1       O      1       6.000          6.554                         -0.554
-      2       H      2       1.000          0.723                          0.277
-      3       H      2       1.000          0.723                          0.277
-
-  Total Charge                                                             0.000
- !-----------------------------------------------------------------------------!
-  Electronic kinetic energy:                                  13.67471617436879
-
-
- LOWDIN POPULATION ANALYSIS
-
- #  Atom  Element  Kind  Atomic population                Net charge
-       1     O        1          6.476741                 -0.476741
-       2     H        2          0.762319                  0.237681
-       3     H        2          0.760940                  0.239060
- # Total charge                  8.000000                  0.000000
-
-  DDAP FULL DENSITY charges:
-  Atom     |    Charge
-
-     1  O    -0.700086
-     2  H     0.350350
-     3  H     0.349734
-  Total      -0.000002
-
-
- ELECTRIC/MAGNETIC MOMENTS
-  Reference Point [Bohr]           0.00000000    0.00000000    0.00000000
-  Charges
-    Electronic=      8.00000000    Core=    -8.00000000    Total=     -0.00000000
-  Dipole vectors are based on the periodic (Berry phase) operator.
-  They are defined modulo integer multiples of the cell matrix [Debye].
-  [X] [   59.62601719     0.00000000     0.00000000 ] [i]
-  [Y]=[    0.00000000    59.62601719     0.00000000 ]*[j]
-  [Z] [    0.00000000     0.00000000    59.62601719 ] [k]
-  Dipole moment [Debye]
-    X=   -0.16629194 Y=    1.90878976 Z=   -1.02230030     Total=      2.17168811
-  
-  Eigenvalues of the occupied subspace spin            1
- ---------------------------------------------
-      -0.90584021      -0.46825617      -0.32339364      -0.24933184
- Fermi Energy [eV] :   -6.784664
-  
-  Lowest eigenvalues of the unoccupied subspace spin            1
- ---------------------------------------------
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.164634771104389
-
-
-
- *************************************************************************
- *** WARNING in force_env_calc_energy_force (MODULE force_env_methods) ***
- *************************************************************************
-
- *** To print the stress tensor switch on the virial evaluation with the ***
- *** keyword: STRESS_TENSOR                                              ***
-
- -------------------------------------------------------------------------------
- -                                                                             -
- -                                DBCSR STATISTICS                             -
- -                                                                             -
- -------------------------------------------------------------------------------
- COUNTER                                      CPU                  ACC      ACC%
- number of processed stacks                 10080                    0       0.0
- matmuls inhomo. stacks                         0                    0       0.0
- matmuls total                              20301                    0       0.0
- flops  13 x    5 x    4                   412360                    0       0.0
- flops   5 x   13 x    4                   412360                    0       0.0
- flops   5 x   23 x    5                   464600                    0       0.0
- flops   5 x    5 x    4                   475800                    0       0.0
- flops  13 x   23 x    5                   603980                    0       0.0
- flops   5 x   23 x   13                   603980                    0       0.0
- flops  13 x   23 x   13                   785174                    0       0.0
- flops  13 x   13 x    4                  1072136                    0       0.0
- flops   5 x    4 x    5                  1300800                    0       0.0
- flops  13 x    4 x    5                  1691040                    0       0.0
- flops   5 x    4 x   13                  1691040                    0       0.0
- flops  13 x    4 x   13                  2198352                    0       0.0
- flops total                             11711622                    0       0.0
- marketing flops                         12694942
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ----                             MULTIGRID INFO                            ----
- -------------------------------------------------------------------------------
- count for grid        1:          10798          cutoff [a.u.]          100.00
- count for grid        2:           5948          cutoff [a.u.]           33.33
- count for grid        3:           2082          cutoff [a.u.]           11.11
- count for grid        4:            351          cutoff [a.u.]            3.70
- total gridlevel count  :          19179
-
- -------------------------------------------------------------------------------
- -                                                                             -
- -                         MESSAGE PASSING PERFORMANCE                         -
- -                                                                             -
- -------------------------------------------------------------------------------
-
- ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
- MP_Group                5         0.000
- MP_Bcast              703         0.017                  4.                0.17
- MP_Allreduce        16132         0.017                 18.               17.92
- MP_Sync           2061620         0.133
- MP_Alltoall         41034         0.021                674.             1293.65
- MP_Wait             60480         0.015
- MP_ISend            20160         0.020               2105.             2153.58
- MP_IRecv            20160         0.010               2105.             4354.50
- MP_Memory           53572         0.023
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- -                                                                             -
- -                           R E F E R E N C E S                               -
- -                                                                             -
- -------------------------------------------------------------------------------
- 
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M. 
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG. 
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Kolafa, J. 
- JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). 
- Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
- http://dx.doi.org/10.1002/jcc.10385
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J. 
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M. 
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J. 
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
- -------------------------------------------------------------------------------
- -                                                                             -
- -                                T I M I N G                                  -
- -                                                                             -
- -------------------------------------------------------------------------------
- SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
-                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
- CP2K                                 1  1.0    0.030    0.030  550.641  550.641
- cp_geo_opt                           1  2.0    0.024    0.024  549.838  549.838
- geoopt_cg                            1  3.0    0.000    0.000  549.815  549.815
- cp_cg_main                           1  4.0    0.019    0.019  549.815  549.815
- cp_eval_at                         101  8.5    0.012    0.012  549.785  549.785
- qs_energies_scf                    101 10.1    0.024    0.024  532.606  532.606
- cg_linmin                           11  5.0    0.000    0.000  487.072  487.072
- linmin_gold                         11  6.0    0.000    0.000  487.072  487.072
- qs_forces                           63  9.3    0.014    0.014  363.470  363.470
- scf_env_do_scf                     101 11.1    0.006    0.006  335.290  335.290
- scf_env_do_scf_inner_loop          630 12.2    0.061    0.061  335.284  335.284
- cg_dbrent                           11  7.0    0.000    0.000  303.694  303.694
- cg_deval1d                          52  8.0    0.000    0.000  303.693  303.693
- fft_wrap_pw1pw2                   8962 16.7    0.098    0.098  297.506  297.506
- fft_wrap_pw1pw2_100               4387 17.0   12.919   12.919  279.217  279.217
- fft3d_s                           8963 18.7  202.714  202.714  202.813  202.813
- rebuild_ks_matrix                  693 14.0    0.002    0.002  189.040  189.040
- qs_ks_build_kohn_sham_matrix       693 15.0    0.133    0.133  189.039  189.039
- cg_mnbrak                           11  7.0    0.000    0.000  183.378  183.378
- cg_eval1d                           37  8.0    0.000    0.000  183.378  183.378
- qs_ks_update_qs_env                630 13.2    0.006    0.006  171.958  171.958
- scf_post_calculation_gpw           101 11.1    0.006    0.006  155.164  155.164
- write_available_results            101 12.1    0.011    0.011  125.555  125.555
- write_mo_free_results              101 13.1    0.962    0.962  125.542  125.542
- qs_rho_update_rho                  731 13.4    0.004    0.004  117.098  117.098
- calculate_rho_elec                 731 14.4    6.102    6.102  117.094  117.094
- density_rs2pw                      731 15.4    0.017    0.017  109.915  109.915
- pw_to_cube                         707 14.0   88.704   88.704   88.704   88.704
- sum_up_and_integrate               693 16.0    1.417    1.417   62.014   62.014
- gspace_mixing                      529 13.3    3.319    3.319   61.292   61.292
- integrate_v_rspace                 693 17.0    2.535    2.535   60.596   60.596
- potential_pw2rs                    693 18.0    0.235    0.235   58.000   58.000
- pw_scatter_s                      4537 19.0   42.414   42.414   42.414   42.414
- pw_gather_s                       4425 18.4   38.187   38.187   38.187   38.187
- qs_vxc_create                      693 16.0    0.024    0.024   37.743   37.743
- xc_vxc_pw_create                   693 17.0    4.309    4.309   37.719   37.719
- init_scf_run                       101 11.1    0.020    0.020   33.470   33.470
- xc_rho_set_and_dset_create         693 18.0    0.015    0.015   33.407   33.407
- scf_env_initial_rho_setup          101 12.1    0.003    0.003   33.394   33.394
- pw_poisson_solve                  1386 16.0   21.580   21.580   32.088   32.088
- xc_functional_eval                 693 19.0   32.013   32.013   32.013   32.013
- qs_scf_post_occ_cubes              101 12.1    0.015    0.015   28.174   28.174
- pulay_mixing                       529 14.3   25.501   25.501   25.513   25.513
- pw_copy                           7132 17.8   17.326   17.326   17.326   17.326
- qs_ks_update_qs_env_forces          63 10.3    0.000    0.000   17.101   17.101
- mixing_init                        101 13.1   16.770   16.770   16.770   16.770
- wfi_extrapolate                    101 13.1    0.008    0.008   16.380   16.380
- calculate_wavefunction             101 13.1    0.030    0.030   15.224   15.224
- fft_wrap_pw1pw2_40                1525 18.4    0.953    0.953   15.142   15.142
- -------------------------------------------------------------------------------
-
-  **** **** ******  **  PROGRAM ENDED AT                 2016-05-09 12:08:23.144
- ***** ** ***  *** **   PROGRAM RAN ON                       lauri-Lenovo-Z50-70
- **    ****   ******    PROGRAM RAN BY                                     lauri
- ***** **    ** ** **   PROGRAM PROCESS ID                                  5612
-  **** **  *******  **  PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
-                                           ab-base/parsers/cp2k/test/unittests/c
-                                           p2k_2.6.2/geo_opt
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 5563a3f0984216109aa9e619ba6a3734e942fba6..c0aa499a9d72be75a80476f0dcfae5b8a3dab127 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -438,7 +438,7 @@ class TestPreprocessor(unittest.TestCase):
         result = get_result("input_preprocessing/variable", "x_cp2k_CP2K_INPUT.GLOBAL.PROJECT_NAME", optimize=False)
         self.assertEqual(result, "variable_test")
 
-    def test_variable_mutiple(self):
+    def test_variable_multiple(self):
         result = get_result("input_preprocessing/variable_multiple", "x_cp2k_CP2K_INPUT.FORCE_EVAL.DFT.MGRID.CUTOFF", optimize=False)
         self.assertEqual(result, 50)
 
@@ -448,15 +448,39 @@ class TestGeoOpt(unittest.TestCase):
 
     @classmethod
     def setUpClass(cls):
-        cls.results = get_results("geo_opt", "section_run")
+        cls.results = get_results("geo_opt/cg", "section_run")
 
     def test_geometry_optimization_converged(self):
         result = self.results["geometry_optimization_converged"]
         self.assertTrue(result)
 
-    def test_number(self):
+    def test_number_of_frames_in_sequence(self):
         result = self.results["number_of_frames_in_sequence"]
-        self.assertEqual(result, 12)
+        self.assertEqual(result, 7)
+
+    def test_atom_positions(self):
+        result = self.results["atom_positions"]
+        expected_start = convert_unit(
+            np.array([
+                [12.2353220000, 1.3766420000, 10.8698800000],
+                [12.4175775999, 2.2362362573, 11.2616216864],
+                [11.9271436933, 1.5723516602, 10.0115134757],
+            ]),
+            "angstrom"
+        )
+
+        expected_end = convert_unit(
+            np.array([
+                [12.2353220000, 1.3766420000, 10.8698800000],
+                [12.4958164689, 2.2307248873, 11.3354322515],
+                [11.9975558616, 1.5748085240, 10.0062792262],
+            ]),
+            "angstrom"
+        )
+        result_start = result[0,:,:]
+        result_end = result[-1,:,:]
+        self.assertTrue(np.array_equal(result_start, expected_start))
+        self.assertTrue(np.array_equal(result_end, expected_end))
 
 
 #===============================================================================