From 09cf748b41f8844d7bc45e85dbc62afbf899f5f6 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Tue, 23 Jul 2024 17:22:54 -0400 Subject: [PATCH 01/11] Element/Species: order full_electron_structure by energy (#3944) --- src/pymatgen/analysis/magnetism/jahnteller.py | 2 +- src/pymatgen/core/periodic_table.py | 50 ++++++++++++++++--- tests/core/test_periodic_table.py | 44 +++++++++++++--- tests/io/vasp/test_inputs.py | 4 +- 4 files changed, 85 insertions(+), 15 deletions(-) diff --git a/src/pymatgen/analysis/magnetism/jahnteller.py b/src/pymatgen/analysis/magnetism/jahnteller.py index 90727f19e15..ae53c08473b 100644 --- a/src/pymatgen/analysis/magnetism/jahnteller.py +++ b/src/pymatgen/analysis/magnetism/jahnteller.py @@ -345,7 +345,7 @@ def _get_number_of_d_electrons(species: Species) -> float: # taken from get_crystal_field_spin elec = species.element.full_electronic_structure - if len(elec) < 4 or elec[-1][1] != "s" or elec[-2][1] != "d": + if len(elec) < 4 or elec[-2][1] != "s" or elec[-1][1] != "d": raise AttributeError(f"Invalid element {species.symbol} for crystal field calculation.") n_electrons = int(elec[-1][2] + elec[-2][2] - species.oxi_state) # type: ignore[operator] if n_electrons < 0 or n_electrons > 10: diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py index ddc31e6bb1e..7fe90d45ce5 100644 --- a/src/pymatgen/core/periodic_table.py +++ b/src/pymatgen/core/periodic_table.py @@ -33,6 +33,28 @@ _pt_row_sizes = (2, 8, 8, 18, 18, 32, 32) +_madelung = [ + (1, "s"), + (2, "s"), + (2, "p"), + (3, "s"), + (3, "p"), + (4, "s"), + (3, "d"), + (4, "p"), + (5, "s"), + (4, "d"), + (5, "p"), + (6, "s"), + (4, "f"), + (5, "d"), + (6, "p"), + (7, "s"), + (5, "f"), + (6, "d"), + (7, "p"), +] + @functools.total_ordering @unique @@ -422,11 +444,12 @@ def icsd_oxidation_states(self) -> tuple[int, ...]: @property def full_electronic_structure(self) -> list[tuple[int, str, int]]: """Full electronic structure as list of tuples, in order of increasing - principal (n) and angular momentum (l) quantum numbers. + energy level (according to the Madelung rule). Therefore, the final + element in the list gives the electronic structure of the valence shell. For example, the electronic structure for Fe is represented as: [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), - (3, "d", 6), (4, "s", 2)]. + (4, "s", 2), (3, "d", 6)]. References: Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST @@ -445,7 +468,13 @@ def parse_orbital(orb_str): if data[0][0] == "[": sym = data[0].replace("[", "").replace("]", "") data = list(Element(sym).full_electronic_structure) + data[1:] - return data + # sort the final electronic structure by increasing energy level + return sorted(data, key=lambda x: _madelung.index((x[0], x[1]))) + + @property + def n_electrons(self) -> int: + """Total number of electrons in the Element.""" + return sum([t[-1] for t in self.full_electronic_structure]) @property def valence(self) -> tuple[int | np.nan, int]: @@ -1117,7 +1146,8 @@ def electronic_structure(self) -> str: @property def full_electronic_structure(self) -> list[tuple[int, str, int]]: """Full electronic structure as list of tuples, in order of increasing - principal (n) and angular momentum (l) quantum numbers. + energy level (according to the Madelung rule). Therefore, the final + element in the list gives the electronic structure of the valence shell. For example, the electronic structure for Fe+2 is represented as: [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), @@ -1140,7 +1170,15 @@ def parse_orbital(orb_str): if data[0][0] == "[": sym = data[0].replace("[", "").replace("]", "") data = list(Element(sym).full_electronic_structure) + data[1:] - return data + # sort the final electronic structure by increasing energy level + return sorted(data, key=lambda x: _madelung.index((x[0], x[1]))) + + # NOTE - copied exactly from Element. Refactoring / inheritance may improve + # robustness + @property + def n_electrons(self) -> int: + """Total number of electrons in the Species.""" + return sum([t[-1] for t in self.full_electronic_structure]) # NOTE - copied exactly from Element. Refactoring / inheritance may improve # robustness @@ -1319,7 +1357,7 @@ def get_crystal_field_spin( raise ValueError("Invalid coordination or spin config") elec = self.element.full_electronic_structure - if len(elec) < 4 or elec[-1][1] != "s" or elec[-2][1] != "d": + if len(elec) < 4 or elec[-2][1] != "s" or elec[-1][1] != "d": raise AttributeError(f"Invalid element {self.symbol} for crystal field calculation") assert self.oxi_state is not None diff --git a/tests/core/test_periodic_table.py b/tests/core/test_periodic_table.py index f92335d5266..586a6a513bf 100644 --- a/tests/core/test_periodic_table.py +++ b/tests/core/test_periodic_table.py @@ -74,8 +74,8 @@ def test_full_electronic_structure(self): (2, "p", 6), (3, "s", 2), (3, "p", 6), - (3, "d", 6), (4, "s", 2), + (3, "d", 6), ], "Li": [(1, "s", 2), (2, "s", 1)], "U": [ @@ -84,19 +84,19 @@ def test_full_electronic_structure(self): (2, "p", 6), (3, "s", 2), (3, "p", 6), - (3, "d", 10), (4, "s", 2), + (3, "d", 10), (4, "p", 6), - (4, "d", 10), (5, "s", 2), + (4, "d", 10), (5, "p", 6), + (6, "s", 2), (4, "f", 14), (5, "d", 10), - (6, "s", 2), (6, "p", 6), + (7, "s", 2), (5, "f", 3), (6, "d", 1), - (7, "s", 2), ], } for k, v in cases.items(): @@ -169,6 +169,11 @@ def test_from_row_and_group(self): for k, v in cases.items(): assert ElementBase.from_row_and_group(v[0], v[1]) == Element(k) + def test_n_electrons(self): + cases = {"O": 8, "Fe": 26, "Li": 3, "Be": 4} + for k, v in cases.items(): + assert Element(k).n_electrons == v + def test_valence(self): cases = {"O": (1, 4), "Fe": (2, 6), "Li": (0, 1), "Be": (0, 2)} for k, v in cases.items(): @@ -602,18 +607,20 @@ def test_sort(self): def test_species_electronic_structure(self): assert Species("Fe", 0).electronic_structure == "[Ar].3d6.4s2" + assert Species("Fe", 0).n_electrons == 26 assert Species("Fe", 0).full_electronic_structure == [ (1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6), - (3, "d", 6), (4, "s", 2), + (3, "d", 6), ] assert Species("Fe", 0).valence == (2, 6) assert Species("Fe", 2).electronic_structure == "[Ar].3d6" + assert Species("Fe", 2).n_electrons == 24 assert Species("Fe", 2).full_electronic_structure == [ (1, "s", 2), (2, "s", 2), @@ -625,6 +632,7 @@ def test_species_electronic_structure(self): assert Species("Fe", 2).valence == (2, 6) assert Species("Fe", 3).electronic_structure == "[Ar].3d5" + assert Species("Fe", 3).n_electrons == 23 assert Species("Fe", 3).full_electronic_structure == [ (1, "s", 2), (2, "s", 2), @@ -635,12 +643,36 @@ def test_species_electronic_structure(self): ] assert Species("Fe", 3).valence == (2, 5) + assert Species("Th", 4).electronic_structure == "[Hg].6p6" + assert Species("Th", 4).full_electronic_structure == [ + (1, "s", 2), + (2, "s", 2), + (2, "p", 6), + (3, "s", 2), + (3, "p", 6), + (4, "s", 2), + (3, "d", 10), + (4, "p", 6), + (5, "s", 2), + (4, "d", 10), + (5, "p", 6), + (6, "s", 2), + (4, "f", 14), + (5, "d", 10), + (6, "p", 6), + ] + assert Species("Th", 4).valence == (1, 6) + assert Species("Li", 1).electronic_structure == "1s2" + assert Species("Li", 1).n_electrons == 2 # alkali metals, all p for el in ["Na", "K", "Rb", "Cs"]: assert Species(el, 1).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +1" for el in ["Ca", "Mg", "Ba", "Sr"]: assert Species(el, 2).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +2" + # valence shell should be f (l=3) for all lanthanide ions except La+3 and Lu+3 + for el in ["Ce", "Nd", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu"]: + assert Species(el, 3).valence[0] == 3, f"Failure for {el} +3" for el in Element: for ox in el.common_oxidation_states: diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py index aba859bea1f..4ce0c20e95f 100644 --- a/tests/io/vasp/test_inputs.py +++ b/tests/io/vasp/test_inputs.py @@ -1099,8 +1099,8 @@ def test_nelectrons(self): assert self.psingle_Fe.nelectrons == 8 def test_electron_config(self): - assert self.psingle_Mn_pv.electron_configuration == [(4, "s", 2), (3, "d", 5), (3, "p", 6)] - assert self.psingle_Fe.electron_configuration == [(4, "s", 2), (3, "d", 6)] + assert self.psingle_Mn_pv.electron_configuration == [(3, "d", 5), (4, "s", 2), (3, "p", 6)] + assert self.psingle_Fe.electron_configuration == [(3, "d", 6), (4, "s", 2)] def test_attributes(self): for key, val in self.Mn_pv_attrs.items(): From 8e392947348c75220cfb79309fe8fc9745edc580 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 23 Jul 2024 23:25:07 +0200 Subject: [PATCH 02/11] Extend CubicSupercell transformation to also be able to look for orthorhombic cells (#3938) --- src/pymatgen/analysis/local_env.py | 2 +- src/pymatgen/io/aims/parsers.py | 2 +- src/pymatgen/io/vasp/inputs.py | 2 +- src/pymatgen/io/vasp/outputs.py | 6 +- .../advanced_transformations.py | 170 ++++++++++++------ src/pymatgen/util/testing/__init__.py | 2 +- .../test_advanced_transformations.py | 80 ++++++++- 7 files changed, 204 insertions(+), 60 deletions(-) diff --git a/src/pymatgen/analysis/local_env.py b/src/pymatgen/analysis/local_env.py index d4acd5a7d2f..e5a202623d9 100644 --- a/src/pymatgen/analysis/local_env.py +++ b/src/pymatgen/analysis/local_env.py @@ -3048,7 +3048,7 @@ def get_order_parameters( norms[idx][j][kc] += 1 for m in range(n_neighbors): - if (m != j) and (m != k) and (not flag_xaxis): + if m not in {j, k} and (not flag_xaxis): tmp = max(-1.0, min(np.inner(zaxis, rij_norm[m]), 1.0)) thetam = math.acos(tmp) x_two_axis_tmp = gramschmidt(rij_norm[m], zaxis) diff --git a/src/pymatgen/io/aims/parsers.py b/src/pymatgen/io/aims/parsers.py index 3021c49279c..0a70723e57e 100644 --- a/src/pymatgen/io/aims/parsers.py +++ b/src/pymatgen/io/aims/parsers.py @@ -330,7 +330,7 @@ def _parse_k_points(self) -> None: line_start = self.reverse_search_for(["| K-points in task"]) line_end = self.reverse_search_for(["| k-point:"]) - if (line_start == LINE_NOT_FOUND) or (line_end == LINE_NOT_FOUND) or (line_end - line_start != n_kpts): + if LINE_NOT_FOUND in {line_start, line_end} or (line_end - line_start != n_kpts): self._cache.update( { "k_points": None, diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 25572a2b1ab..655396e8e0c 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2856,7 +2856,7 @@ def from_directory( dict of {filename: Object type}. Objects must have from_file method. """ - sub_dct = {} + sub_dct: dict[str, Any] = {} for fname, ftype in ( ("INCAR", Incar), ("KPOINTS", Kpoints), diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index 9df9d6dadc9..2d1b3ff33d4 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -1703,10 +1703,8 @@ def __init__( tag = elem.tag if event == "start": # The start event tells us when we have entered blocks - if ( - tag == "eigenvalues_kpoints_opt" - or tag == "projected_kpoints_opt" - or (tag == "dos" and elem.attrib.get("comment") == "kpoints_opt") + if tag in {"eigenvalues_kpoints_opt", "projected_kpoints_opt"} or ( + tag == "dos" and elem.attrib.get("comment") == "kpoints_opt" ): in_kpoints_opt = True elif not parsed_header: diff --git a/src/pymatgen/transformations/advanced_transformations.py b/src/pymatgen/transformations/advanced_transformations.py index 57b89c43efe..c6107edc562 100644 --- a/src/pymatgen/transformations/advanced_transformations.py +++ b/src/pymatgen/transformations/advanced_transformations.py @@ -1437,29 +1437,42 @@ def __init__( min_atoms: int | None = None, max_atoms: int | None = None, min_length: float = 15.0, + max_length: float | None = None, force_diagonal: bool = False, force_90_degrees: bool = False, + allow_orthorhombic: bool = False, angle_tolerance: float = 1e-3, + step_size: float = 0.1, ): """ Args: max_atoms: Maximum number of atoms allowed in the supercell. min_atoms: Minimum number of atoms allowed in the supercell. min_length: Minimum length of the smallest supercell lattice vector. + max_length: Maximum length of the larger supercell lattice vector. force_diagonal: If True, return a transformation with a diagonal transformation matrix. force_90_degrees: If True, return a transformation for a supercell with 90 degree angles (if possible). To avoid long run times, - please use max_atoms + please use max_atoms or max_length + allow_orthorhombic: Instead of a cubic cell, also orthorhombic cells + are allowed. max_length is required for this option. angle_tolerance: tolerance to determine the 90 degree angles. + step_size (float): step_size which is used to increase the supercell. + If allow_orthorhombic and force_90_degrees is both set to True, + the chosen step_size will be automatically multiplied by 5 to + prevent a too long search for the possible supercell. """ self.min_atoms = min_atoms or -np.inf self.max_atoms = max_atoms or np.inf self.min_length = min_length + self.max_length = max_length self.force_diagonal = force_diagonal self.force_90_degrees = force_90_degrees + self.allow_orthorhombic = allow_orthorhombic self.angle_tolerance = angle_tolerance self.transformation_matrix = None + self.step_size = step_size def apply_transformation(self, structure: Structure) -> Structure: """The algorithm solves for a transformation matrix that makes the @@ -1478,8 +1491,8 @@ def apply_transformation(self, structure: Structure) -> Structure: """ lat_vecs = structure.lattice.matrix - # boolean for if a sufficiently large supercell has been created - sc_not_found = True + if self.max_length is None and self.allow_orthorhombic: + raise AttributeError("max_length is required for orthorhombic cells") if self.force_diagonal: scale = self.min_length / np.array(structure.lattice.abc) @@ -1487,65 +1500,120 @@ def apply_transformation(self, structure: Structure) -> Structure: st = SupercellTransformation(self.transformation_matrix) return st.apply_transformation(structure) - # target_threshold is used as the desired cubic side lengths - target_sc_size = self.min_length - while sc_not_found: - target_sc_lat_vecs = np.eye(3, 3) * target_sc_size - self.transformation_matrix = target_sc_lat_vecs @ np.linalg.inv(lat_vecs) + if not self.allow_orthorhombic: + # boolean for if a sufficiently large supercell has been created + sc_not_found = True - # round the entries of T and force T to be non-singular - self.transformation_matrix = _round_and_make_arr_singular( # type: ignore[assignment] - self.transformation_matrix # type: ignore[arg-type] + # target_threshold is used as the desired cubic side lengths + target_sc_size = self.min_length + while sc_not_found: + target_sc_lat_vecs = np.eye(3, 3) * target_sc_size + length_vecs, n_atoms, superstructure, self.transformation_matrix = self.get_possible_supercell( + lat_vecs, structure, target_sc_lat_vecs + ) + # Check if constraints are satisfied + if self.check_constraints(length_vecs=length_vecs, n_atoms=n_atoms, superstructure=superstructure): + return superstructure + + # Increase threshold until proposed supercell meets requirements + target_sc_size += self.step_size + self.check_exceptions(length_vecs, n_atoms) + + raise AttributeError("Unable to find cubic supercell") + + if self.force_90_degrees: + # prevent a too long search for the supercell + self.step_size *= 5 + + combined_list = [ + [size_a, size_b, size_c] + for size_a in np.arange(self.min_length, self.max_length, self.step_size) + for size_b in np.arange(self.min_length, self.max_length, self.step_size) + for size_c in np.arange(self.min_length, self.max_length, self.step_size) + ] + combined_list = sorted(combined_list, key=sum) + + for size_a, size_b, size_c in combined_list: + target_sc_lat_vecs = np.array([[size_a, 0, 0], [0, size_b, 0], [0, 0, size_c]]) + length_vecs, n_atoms, superstructure, self.transformation_matrix = self.get_possible_supercell( + lat_vecs, structure, target_sc_lat_vecs ) + # Check if constraints are satisfied + if self.check_constraints(length_vecs=length_vecs, n_atoms=n_atoms, superstructure=superstructure): + return superstructure + + self.check_exceptions(length_vecs, n_atoms) + raise AttributeError("Unable to find orthorhombic supercell") - proposed_sc_lat_vecs = self.transformation_matrix @ lat_vecs - - # Find the shortest dimension length and direction - a = proposed_sc_lat_vecs[0] - b = proposed_sc_lat_vecs[1] - c = proposed_sc_lat_vecs[2] - - length1_vec = c - _proj(c, a) # a-c plane - length2_vec = a - _proj(a, c) - length3_vec = b - _proj(b, a) # b-a plane - length4_vec = a - _proj(a, b) - length5_vec = b - _proj(b, c) # b-c plane - length6_vec = c - _proj(c, b) - length_vecs = np.array( - [ - length1_vec, - length2_vec, - length3_vec, - length4_vec, - length5_vec, - length6_vec, - ] + def check_exceptions(self, length_vecs, n_atoms): + """Check supercell exceptions.""" + if n_atoms > self.max_atoms: + raise AttributeError( + "While trying to solve for the supercell, the max " + "number of atoms was exceeded. Try lowering the number" + "of nearest neighbor distances." ) + if self.max_length is not None and np.max(np.linalg.norm(length_vecs, axis=1)) >= self.max_length: + raise AttributeError("While trying to solve for the supercell, the max length was exceeded.") - # Get number of atoms - st = SupercellTransformation(self.transformation_matrix) - superstructure = st.apply_transformation(structure) - n_atoms = len(superstructure) + def check_constraints(self, length_vecs, n_atoms, superstructure): + """ + Check if the supercell constraints are met. - # Check if constraints are satisfied - if ( + Returns: + bool + + """ + return bool( + ( np.min(np.linalg.norm(length_vecs, axis=1)) >= self.min_length and self.min_atoms <= n_atoms <= self.max_atoms - ) and ( + ) + and ( not self.force_90_degrees or np.all(np.absolute(np.array(superstructure.lattice.angles) - 90) < self.angle_tolerance) - ): - return superstructure + ) + ) - # Increase threshold until proposed supercell meets requirements - target_sc_size += 0.1 - if n_atoms > self.max_atoms: - raise AttributeError( - "While trying to solve for the supercell, the max " - "number of atoms was exceeded. Try lowering the number" - "of nearest neighbor distances." - ) - raise AttributeError("Unable to find cubic supercell") + @staticmethod + def get_possible_supercell(lat_vecs, structure, target_sc_lat_vecs): + """ + Get the supercell possible with the set conditions. + + Returns: + length_vecs, n_atoms, superstructure, transformation_matrix + """ + transformation_matrix = target_sc_lat_vecs @ np.linalg.inv(lat_vecs) + # round the entries of T and force T to be non-singular + transformation_matrix = _round_and_make_arr_singular( # type: ignore[assignment] + transformation_matrix # type: ignore[arg-type] + ) + proposed_sc_lat_vecs = transformation_matrix @ lat_vecs + # Find the shortest dimension length and direction + a = proposed_sc_lat_vecs[0] + b = proposed_sc_lat_vecs[1] + c = proposed_sc_lat_vecs[2] + length1_vec = c - _proj(c, a) # a-c plane + length2_vec = a - _proj(a, c) + length3_vec = b - _proj(b, a) # b-a plane + length4_vec = a - _proj(a, b) + length5_vec = b - _proj(b, c) # b-c plane + length6_vec = c - _proj(c, b) + length_vecs = np.array( + [ + length1_vec, + length2_vec, + length3_vec, + length4_vec, + length5_vec, + length6_vec, + ] + ) + # Get number of atoms + st = SupercellTransformation(transformation_matrix) + superstructure = st.apply_transformation(structure) + n_atoms = len(superstructure) + return length_vecs, n_atoms, superstructure, transformation_matrix class AddAdsorbateTransformation(AbstractTransformation): diff --git a/src/pymatgen/util/testing/__init__.py b/src/pymatgen/util/testing/__init__.py index 211690effa9..04aea7094fa 100644 --- a/src/pymatgen/util/testing/__init__.py +++ b/src/pymatgen/util/testing/__init__.py @@ -49,7 +49,7 @@ def _tmp_dir(self, tmp_path: Path, monkeypatch: pytest.MonkeyPatch) -> None: @classmethod def get_structure(cls, name: str) -> Structure: """ - Lazily load a structure from pymatgen/util/testing/structures. + Lazily load a structure from pymatgen/util/structures. Args: name (str): Name of structure file. diff --git a/tests/transformations/test_advanced_transformations.py b/tests/transformations/test_advanced_transformations.py index ea0feed09b8..653c098bb19 100644 --- a/tests/transformations/test_advanced_transformations.py +++ b/tests/transformations/test_advanced_transformations.py @@ -692,7 +692,7 @@ def test_monte_carlo(self): class TestCubicSupercellTransformation(PymatgenTest): - def test_apply_transformation(self): + def test_apply_transformation_cubic_supercell(self): structure = self.get_structure("TlBiSe2") min_atoms = 100 max_atoms = 1000 @@ -756,6 +756,84 @@ def test_apply_transformation(self): transformed_structure = supercell_generator.apply_transformation(structure) assert_allclose(list(transformed_structure.lattice.angles), [90.0, 90.0, 90.0]) + def test_apply_transformation_orthorhombic_supercell(self): + structure = self.get_structure("Li3V2(PO4)3") + min_atoms = 100 + max_atoms = 400 + + supercell_generator_cubic = CubicSupercellTransformation( + min_atoms=min_atoms, + max_atoms=max_atoms, + min_length=10.0, + force_90_degrees=False, + allow_orthorhombic=False, + max_length=25, + ) + + transformed_cubic = supercell_generator_cubic.apply_transformation(structure) + + supercell_generator_orthorhombic = CubicSupercellTransformation( + min_atoms=min_atoms, + max_atoms=max_atoms, + min_length=10.0, + force_90_degrees=False, + allow_orthorhombic=True, + max_length=25, + ) + + transformed_orthorhombic = supercell_generator_orthorhombic.apply_transformation(structure) + + assert_array_equal( + supercell_generator_orthorhombic.transformation_matrix, + np.array([[0, -2, 1], [-2, 0, 0], [0, 0, -2]]), + ) + + # make sure that the orthorhombic supercell is different from the cubic cell + assert not np.array_equal( + supercell_generator_cubic.transformation_matrix, supercell_generator_orthorhombic.transformation_matrix + ) + assert transformed_cubic.lattice.angles != transformed_orthorhombic.lattice.angles + assert transformed_orthorhombic.lattice.abc != transformed_cubic.lattice.abc + + structure = self.get_structure("Si") + min_atoms = 100 + max_atoms = 400 + + supercell_generator_cubic = CubicSupercellTransformation( + min_atoms=min_atoms, + max_atoms=max_atoms, + min_length=10.0, + force_90_degrees=True, + allow_orthorhombic=False, + max_length=25, + ) + + transformed_cubic = supercell_generator_cubic.apply_transformation(structure) + + supercell_generator_orthorhombic = CubicSupercellTransformation( + min_atoms=min_atoms, + max_atoms=max_atoms, + min_length=10.0, + force_90_degrees=True, + allow_orthorhombic=True, + max_length=25, + ) + + transformed_orthorhombic = supercell_generator_orthorhombic.apply_transformation(structure) + + assert_array_equal( + supercell_generator_orthorhombic.transformation_matrix, + np.array([[3, 0, 0], [-2, 4, 0], [-2, 4, 6]]), + ) + + # make sure that the orthorhombic supercell is different from the cubic cell + assert not np.array_equal( + supercell_generator_cubic.transformation_matrix, supercell_generator_orthorhombic.transformation_matrix + ) + assert transformed_orthorhombic.lattice.abc != transformed_cubic.lattice.abc + # only angels are expected to be the same because of force_90_degrees = True + assert transformed_cubic.lattice.angles == transformed_orthorhombic.lattice.angles + class TestAddAdsorbateTransformation(PymatgenTest): def test_apply_transformation(self): From 44b8c6ee034f8db00349676f3f19a01ddc1702c4 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Wed, 24 Jul 2024 19:09:04 +0800 Subject: [PATCH 03/11] Replace expired BoltzTraP link (#3929) * update BoltzTraP link * correct BoltzTraP case in docstring * remove unused gitignore items --- .gitignore | 4 -- .../electronic_structure/boltztrap.py | 37 +++++++++---------- 2 files changed, 17 insertions(+), 24 deletions(-) diff --git a/.gitignore b/.gitignore index 2ac37aea6df..8179e082ca9 100644 --- a/.gitignore +++ b/.gitignore @@ -1,9 +1,6 @@ __pycache__/ .DS_Store pymatgen.egg-info -dependencies/PyCifRW-3.3/PyCifRW.egg-info -dependencies/spglib*/pyspglib.egg-info -dependencies/spglib*/build *.o *.so *.pyc @@ -26,7 +23,6 @@ setuptools* .cache .tox .eggs/ -gulptmp_4_1 .coverage .*_cache # VS Code diff --git a/src/pymatgen/electronic_structure/boltztrap.py b/src/pymatgen/electronic_structure/boltztrap.py index 980ccb4f1a7..7f9e60f7db7 100644 --- a/src/pymatgen/electronic_structure/boltztrap.py +++ b/src/pymatgen/electronic_structure/boltztrap.py @@ -1,16 +1,13 @@ -"""This module provides classes to run and analyze boltztrap on pymatgen band -structure objects. Boltztrap is a software interpolating band structures and -computing materials properties from this band structure using Boltzmann -semi-classical transport theory. +"""This module provides classes to run and analyze BoltzTraP on pymatgen band +structure objects. BoltzTraP is a software developed by Georg Madsen to +interpolate band structures and compute materials properties from this +band structure using Boltzmann semi-classical transport theory. -Boltztrap has been developed by Georg Madsen. - -http://www.icams.de/content/research/software-development/boltztrap/ +https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap You need version 1.2.3 or higher -References are: - +References: Madsen, G. K. H., and Singh, D. J. (2006). BoltzTraP. A code for calculating band-structure dependent quantities. Computer Physics Communications, 175, 67-71 @@ -60,13 +57,13 @@ class BoltztrapRunner(MSONable): - """This class is used to run Boltztrap on a band structure object.""" + """This class is used to run BoltzTraP on a band structure object.""" @requires( which("x_trans"), "BoltztrapRunner requires the executables 'x_trans' to be in PATH. Please download " - "Boltztrap at http://www.icams.de/content/research/software-development/boltztrap/ " - "and follow the instructions in the README to compile Bolztrap accordingly. " + "BoltzTraP at https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap " + "and follow the instructions in the README to compile BoltzTraP accordingly. " "Then add x_trans to your path", ) def __init__( @@ -144,7 +141,7 @@ def __init__( electron occupations. If the band structure comes from a soc computation, you should set soc to True (default False) doping: - the fixed doping levels you want to compute. Boltztrap provides + the fixed doping levels you want to compute. BoltzTraP provides both transport values depending on electron chemical potential (fermi energy) and for a series of fixed carrier concentrations. By default, this is set to 1e16 to 1e22 in @@ -734,7 +731,7 @@ def __init__( bz_kpoints=None, fermi_surface_data=None, ) -> None: - """Constructor taking directly all the data generated by Boltztrap. You + """Constructor taking directly all the data generated by BoltzTraP. You won't probably use it directly but instead use the from_files and from_dict methods. @@ -760,7 +757,7 @@ def __init__( each Fermi level in mu_steps]} The units are m^3/C doping: The different doping levels that have been given to - Boltztrap. The format is {'p':[],'n':[]} with an array of + BoltzTraP. The format is {'p':[],'n':[]} with an array of doping levels. The units are cm^-3 mu_doping: Gives the electron chemical potential (or Fermi level) for a given set of doping. @@ -802,7 +799,7 @@ def __init__( intrans: a dictionary of inputs e.g. {"scissor": 0.0} carrier_conc: The concentration of carriers in electron (or hole) per unit cell - dos: The dos computed by Boltztrap given as a pymatgen Dos object + dos: The dos computed by BoltzTraP given as a pymatgen Dos object dos_partial: Data for the partial DOS projected on sites and orbitals vol: Volume of the unit cell in angstrom cube (A^3) @@ -837,13 +834,13 @@ def __init__( self.fermi_surface_data = fermi_surface_data def get_symm_bands(self, structure: Structure, efermi, kpt_line=None, labels_dict=None): - """Useful to read bands from Boltztrap output and get a BandStructureSymmLine object + """Useful to read bands from BoltzTraP output and get a BandStructureSymmLine object comparable with that one from a DFT calculation (if the same kpt_line is provided). Default kpt_line and labels_dict is the standard path of high symmetry k-point for the specified structure. They could be extracted from the BandStructureSymmLine object that you want to compare with. efermi variable must be specified to create the BandStructureSymmLine object (usually it comes from DFT - or Boltztrap calc). + or BoltzTraP calc). """ try: if kpt_line is None: @@ -1640,7 +1637,7 @@ def get_carrier_concentration(self): def get_hall_carrier_concentration(self): """Get the Hall carrier concentration (in cm^-3). This is the trace of - the Hall tensor (see Boltztrap source code) Hall carrier concentration + the Hall tensor (see BoltzTraP source code) Hall carrier concentration are not always exactly the same than carrier concentration. Returns: @@ -1770,7 +1767,7 @@ def parse_intrans(path_dir): path_dir: (str) dir containing the boltztrap.intrans file Returns: - dict: various inputs that had been used in the Boltztrap run. + dict: various inputs that had been used in the BoltzTraP run. """ intrans = {} with open(f"{path_dir}/boltztrap.intrans") as file: From 5d925fe724486e8ee695df5c2b60e170418ea760 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Wed, 24 Jul 2024 19:16:29 +0800 Subject: [PATCH 04/11] Correct method `get_projection_on_elements` docstring under `Procar` class (#3945) * correct Procar docs * more specific get_projection_on_elements return type --------- Co-authored-by: Janosh Riebesell --- .pre-commit-config.yaml | 6 +++--- src/pymatgen/io/vasp/outputs.py | 12 ++++++------ 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index bba0fa50a46..23276773f85 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,7 +8,7 @@ ci: repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.5.0 + rev: v0.5.4 hooks: - id: ruff args: [ --fix, --unsafe-fixes ] @@ -22,7 +22,7 @@ repos: - id: trailing-whitespace - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.10.1 + rev: v1.11.0 hooks: - id: mypy @@ -65,6 +65,6 @@ repos: args: [ --drop-empty-cells, --keep-output ] - repo: https://github.com/RobertCraigie/pyright-python - rev: v1.1.369 + rev: v1.1.373 hooks: - id: pyright diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py index 2d1b3ff33d4..9466ca1b7d2 100644 --- a/src/pymatgen/io/vasp/outputs.py +++ b/src/pymatgen/io/vasp/outputs.py @@ -3889,31 +3889,31 @@ def __init__(self, filename: PathLike) -> None: self.data = data self.phase_factors = phase_factors - def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list]: + def get_projection_on_elements(self, structure: Structure) -> dict[Spin, list[list[dict[str, float]]]]: """Get a dict of projections on elements. Args: structure (Structure): Input structure. Returns: - A dict as {Spin.up: [k index][b index][{Element: values}]]. + A dict as {Spin: [band index][kpoint index][{Element: values}]]. """ assert self.data is not None, "Data cannot be None." assert self.nkpoints is not None assert self.nbands is not None assert self.nions is not None - dico: dict[Spin, list] = {} + elem_proj: dict[Spin, list] = {} for spin in self.data: - dico[spin] = [[defaultdict(float) for _ in range(self.nkpoints)] for _ in range(self.nbands)] + elem_proj[spin] = [[defaultdict(float) for _ in range(self.nkpoints)] for _ in range(self.nbands)] for iat in range(self.nions): name = structure.species[iat].symbol for spin, data in self.data.items(): for kpoint, band in itertools.product(range(self.nkpoints), range(self.nbands)): - dico[spin][band][kpoint][name] += np.sum(data[kpoint, band, iat, :]) + elem_proj[spin][band][kpoint][name] += np.sum(data[kpoint, band, iat, :]) - return dico + return elem_proj def get_occupation(self, atom_index: int, orbital: str) -> dict: """Get the occupation for a particular orbital of a particular atom. From 1bdca30be3b40d0328545fc8e5dc05ceb8eaaf6e Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 24 Jul 2024 17:17:22 -0400 Subject: [PATCH 05/11] Allow custom `.pmgrc.yaml` location via new `PMG_CONFIG_FILE` env var (#3949) --- src/pymatgen/core/__init__.py | 5 ++++- tests/core/test_settings.py | 31 +++++++++++++++++++++++++++++++ 2 files changed, 35 insertions(+), 1 deletion(-) diff --git a/src/pymatgen/core/__init__.py b/src/pymatgen/core/__init__.py index c1f047de11c..848c251a8b4 100644 --- a/src/pymatgen/core/__init__.py +++ b/src/pymatgen/core/__init__.py @@ -37,9 +37,12 @@ def _load_pmg_settings() -> dict[str, Any]: settings: dict[str, Any] = {} + # PMG_CONFIG_FILE takes precedence over default settings location + settings_file = os.getenv("PMG_CONFIG_FILE") or SETTINGS_FILE + # Load .pmgrc.yaml file yaml = YAML() - for file_path in (SETTINGS_FILE, OLD_SETTINGS_FILE): + for file_path in (settings_file, OLD_SETTINGS_FILE): try: with open(file_path, encoding="utf-8") as yml_file: settings = yaml.load(yml_file) or {} diff --git a/tests/core/test_settings.py b/tests/core/test_settings.py index 39107becc90..6311909f6b1 100644 --- a/tests/core/test_settings.py +++ b/tests/core/test_settings.py @@ -48,3 +48,34 @@ def test_load_settings(tmp_path: Path, monkeypatch: MonkeyPatch) -> None: # should return empty dict if file is invalid settings_file.write_text("---") assert _load_pmg_settings() == {} + + +def test_env_var_pmg_config_file(tmp_path: Path, monkeypatch: MonkeyPatch) -> None: + custom_config_file = tmp_path / "custom_config.yaml" + custom_config_file.write_text("PMG_CUSTOM_SETTING: custom_value") + + with monkeypatch.context() as ctx: + ctx.setenv("PMG_CONFIG_FILE", str(custom_config_file)) + settings = _load_pmg_settings() + assert "PMG_CUSTOM_SETTING" in settings + assert settings["PMG_CUSTOM_SETTING"] == "custom_value" + + # Test that PMG_CONFIG_FILE takes precedence over the default location + settings_file = tmp_path / ".pmgrc.yaml" + monkeypatch.setattr("pymatgen.core.SETTINGS_FILE", settings_file) + settings_file.write_text("PMG_DEFAULT_SETTING: default_value") + custom_config_file.write_text("PMG_CUSTOM_SETTING: custom_value") + + with monkeypatch.context() as ctx: + ctx.setenv("PMG_CONFIG_FILE", str(custom_config_file)) + settings = _load_pmg_settings() + assert "PMG_CUSTOM_SETTING" in settings + assert "PMG_DEFAULT_SETTING" not in settings + assert settings["PMG_CUSTOM_SETTING"] == "custom_value" + + # Test that env vars still take precedence over the values specified in PMG_CONFIG_FILE + with monkeypatch.context() as ctx: + ctx.setenv("PMG_CONFIG_FILE", str(custom_config_file)) + ctx.setenv("PMG_CUSTOM_SETTING", "env_value") + settings = _load_pmg_settings() + assert settings["PMG_CUSTOM_SETTING"] == "env_value" From 6d2e77ef2a8027cbc2dffb972a9f8667f8683666 Mon Sep 17 00:00:00 2001 From: Anthony Onwuli <30937913+AntObi@users.noreply.github.com> Date: Fri, 26 Jul 2024 10:05:21 +0100 Subject: [PATCH 06/11] Fix MPRester tests and access phonon properties from the new API without having `mp-api` installed. (#3950) --- src/pymatgen/ext/matproj.py | 28 +++++++++++++++++++++++++++- tests/ext/test_matproj.py | 30 ++++++++++++++++++------------ 2 files changed, 45 insertions(+), 13 deletions(-) diff --git a/src/pymatgen/ext/matproj.py b/src/pymatgen/ext/matproj.py index 71a4cff7a7a..23d867529ff 100644 --- a/src/pymatgen/ext/matproj.py +++ b/src/pymatgen/ext/matproj.py @@ -178,7 +178,7 @@ def get_summary_by_material_id(self, material_id: str, fields: list | None = Non Dict """ get = "_all_fields=True" if fields is None else "_fields=" + ",".join(fields) - return self.request(f"materials/summary/{material_id}/?{get}")[0] + return self.request(f"materials/summary/?{get}", payload={"material_ids": material_id})[0] get_doc = get_summary_by_material_id @@ -349,6 +349,32 @@ def get_entries_in_chemsys(self, elements, *args, **kwargs): return self.get_entries(criteria, *args, **kwargs) + def get_phonon_bandstructure_by_material_id(self, material_id: str): + """Get phonon bandstructure by material_id. + + Args: + material_id (str): Materials Project material_id + + Returns: + PhononBandStructureSymmLine: A phonon band structure. + """ + prop = "ph_bs" + response = self.request(f"materials/phonon/?material_ids={material_id}&_fields={prop}") + return response[0][prop] + + def get_phonon_dos_by_material_id(self, material_id: str): + """Get phonon density of states by material_id. + + Args: + material_id (str): Materials Project material_id + + Returns: + CompletePhononDos: A phonon DOS object. + """ + prop = "ph_dos" + response = self.request(f"materials/phonon/?material_ids={material_id}&_fields={prop}") + return response[0][prop] + class MPRester: """A class to conveniently interface with the new and legacy Materials Project REST interface. diff --git a/tests/ext/test_matproj.py b/tests/ext/test_matproj.py index 8489cf438c3..99e13761f82 100644 --- a/tests/ext/test_matproj.py +++ b/tests/ext/test_matproj.py @@ -16,23 +16,28 @@ from pymatgen.electronic_structure.dos import CompleteDos from pymatgen.entries.compatibility import MaterialsProject2020Compatibility from pymatgen.entries.computed_entries import ComputedEntry -from pymatgen.ext.matproj import MP_LOG_FILE, MPRestError, _MPResterBasic -from pymatgen.ext.matproj_legacy import TaskType, _MPResterLegacy +from pymatgen.ext.matproj import MP_LOG_FILE, _MPResterBasic +from pymatgen.ext.matproj_legacy import MPRestError, TaskType, _MPResterLegacy from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.dos import CompletePhononDos from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest from pytest import approx from ruamel.yaml import YAML +PMG_MAPI_KEY = SETTINGS.get("PMG_MAPI_KEY", "") +if (10 < len(PMG_MAPI_KEY) <= 20) and "PMG_MAPI_KEY" in SETTINGS: + MP_URL = "https://legacy.materialsproject.org" +elif len(PMG_MAPI_KEY) > 20: + MP_URL = "https://api.materialsproject.org" +else: + MP_URL = "https://materialsproject.org" try: - skip_mprester_tests = requests.get("https://materialsproject.org", timeout=600).status_code != 200 + skip_mprester_tests = requests.get(MP_URL, timeout=600).status_code != 200 except (ModuleNotFoundError, ImportError, requests.exceptions.ConnectionError): # Skip all MPRester tests if some downstream problem on the website, mp-api or whatever. skip_mprester_tests = True -PMG_MAPI_KEY = SETTINGS.get("PMG_MAPI_KEY", "") - @pytest.mark.skipif( skip_mprester_tests or (not 10 < len(PMG_MAPI_KEY) <= 20), @@ -513,8 +518,8 @@ def test_api_key_is_none(self): skip_mprester_tests or (not len(PMG_MAPI_KEY) > 20), reason="PMG_MAPI_KEY environment variable not set or MP API is down.", ) -class TestMPResterNewBasic: - def setup(self): +class TestMPResterNewBasic(PymatgenTest): + def setUp(self): self.rester = _MPResterBasic() def test_get_summary(self): @@ -679,11 +684,12 @@ def test_get_entry_by_material_id(self): # assert isinstance(bs_unif, BandStructure) # assert not isinstance(bs_unif, BandStructureSymmLine) # - # def test_get_phonon_data_by_material_id(self): - # bs = self.rester.get_phonon_bandstructure_by_material_id("mp-661") - # assert isinstance(bs, PhononBandStructureSymmLine) - # dos = self.rester.get_phonon_dos_by_material_id("mp-661") - # assert isinstance(dos, CompletePhononDos) + def test_get_phonon_data_by_material_id(self): + bs = self.rester.get_phonon_bandstructure_by_material_id("mp-661") + assert isinstance(bs, PhononBandStructureSymmLine) + dos = self.rester.get_phonon_dos_by_material_id("mp-661") + assert isinstance(dos, CompletePhononDos) + # ddb_str = self.rester.get_phonon_ddb_by_material_id("mp-661") # assert isinstance(ddb_str, str) From d464ad41e098101172bc420089927214db1d89e6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Daniel=20Z=C3=BCgner?= Date: Fri, 26 Jul 2024 17:07:06 +0200 Subject: [PATCH 07/11] Fix chemical system method for different oxidation states (#3915) * Fix chemical system when the same element appears in multiple oxidation states --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Matthew Horton --- src/pymatgen/core/composition.py | 2 +- tests/core/test_composition.py | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/pymatgen/core/composition.py b/src/pymatgen/core/composition.py index 8eaa6a5400d..9d889d83780 100644 --- a/src/pymatgen/core/composition.py +++ b/src/pymatgen/core/composition.py @@ -487,7 +487,7 @@ def chemical_system(self) -> str: sorted alphabetically and joined by dashes, by convention for use in database keys. """ - return "-".join(sorted(el.symbol for el in self.elements)) + return "-".join(sorted(self.chemical_system_set)) @property def num_atoms(self) -> float: diff --git a/tests/core/test_composition.py b/tests/core/test_composition.py index 1cf2c688e31..7c9b4dcdd33 100644 --- a/tests/core/test_composition.py +++ b/tests/core/test_composition.py @@ -701,6 +701,7 @@ def test_elements(self): def test_chemical_system(self): assert Composition({"Na": 1, "Cl": 1}).chemical_system == "Cl-Na" assert Composition({"Na+": 1, "Cl-": 1}).chemical_system == "Cl-Na" + assert Composition({"Na+": 1, "Na2+": 1, "Cl-": 1}).chemical_system == "Cl-Na" def test_chemical_system_set(self): assert Composition({"Na": 1, "Cl": 1}).chemical_system_set == {"Cl", "Na"} From 98c57888cc4f17ef4d8692d777ad0d1806ee7ae9 Mon Sep 17 00:00:00 2001 From: Guillaume Brunin <32393981+gbrunin@users.noreply.github.com> Date: Fri, 26 Jul 2024 17:07:21 +0200 Subject: [PATCH 08/11] Adding Abinit magmoms from netCDF files to Structure.site_properties (#3936) * Added magmoms reading from nc files with Abinit. * Added tests. * Adding GSR files to tests setup. * Fixing test for collinear magmom. * Fixing test for noncollinear magmom. * Revert backward incompatible change introduced in #2a3608f and #565a8b4. * Added a test for PAW pseudopotentials with abinit. * Fix pseudo test. * Compressed large netCDF files for abinit. * Compressed pseudo file for abinit. --- src/pymatgen/io/abinit/netcdf.py | 21 ++++++++++++ src/pymatgen/io/abinit/pseudos.py | 6 ++-- tests/files/io/abinit/28ni.paw.tar.xz | Bin 0 -> 73988 bytes .../io/abinit/Fe_magmoms_collinear_GSR.tar.xz | Bin 0 -> 15144 bytes .../abinit/Fe_magmoms_noncollinear_GSR.tar.xz | Bin 0 -> 18312 bytes tests/io/abinit/test_netcdf.py | 26 ++++++++++++++ tests/io/abinit/test_pseudos.py | 32 ++++++++++++++++++ 7 files changed, 82 insertions(+), 3 deletions(-) create mode 100644 tests/files/io/abinit/28ni.paw.tar.xz create mode 100644 tests/files/io/abinit/Fe_magmoms_collinear_GSR.tar.xz create mode 100644 tests/files/io/abinit/Fe_magmoms_noncollinear_GSR.tar.xz diff --git a/src/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py index 8c7538e46c8..dac91a9dcfa 100644 --- a/src/pymatgen/io/abinit/netcdf.py +++ b/src/pymatgen/io/abinit/netcdf.py @@ -15,6 +15,7 @@ from pymatgen.core.structure import Structure from pymatgen.core.units import ArrayWithUnit from pymatgen.core.xcfunc import XcFunc +from pymatgen.electronic_structure.core import Magmom if TYPE_CHECKING: from typing_extensions import Self @@ -315,6 +316,23 @@ def structure_from_ncdata(ncdata, site_properties=None, cls=Structure): # type_atom[:natom] --> index Between 1 and number of atom species type_atom = ncdata.read_value("atom_species") + try: + intgden = ncdata.read_value("intgden") + nspden = intgden.shape[1] + except NetcdfReaderError: + intgden = None + nspden = None + + if intgden is not None: + if nspden == 2: + magmoms = Magmom(intgden[:, 1] - intgden[:, 0]) + elif nspden == 4: + magmoms = [Magmom([intg_at[1], intg_at[2], intg_at[3]]) for intg_at in intgden] + else: + magmoms = None + else: + magmoms = None + # Fortran to C index and float --> int conversion. species = n_atom * [None] for atom in range(n_atom): @@ -326,6 +344,9 @@ def structure_from_ncdata(ncdata, site_properties=None, cls=Structure): for prop in site_properties: dct[prop] = ncdata.read_value(prop) + if magmoms is not None and "magmom" not in dct: + dct["magmom"] = magmoms + structure = cls(lattice, species, red_coords, site_properties=dct) # Quick and dirty hack. diff --git a/src/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py index b0927fe0484..df6c2f9264e 100644 --- a/src/pymatgen/io/abinit/pseudos.py +++ b/src/pymatgen/io/abinit/pseudos.py @@ -1078,8 +1078,8 @@ def read_ppdesc(self, filename): # Assume file with the abinit header. lines = _read_nlines(filename, 80) - for lineno, line in enumerate(lines, start=1): 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ScratchDir from numpy.testing import assert_allclose, assert_array_equal from pymatgen.core.structure import Structure from pymatgen.io.abinit import EtsfReader @@ -72,12 +76,34 @@ def test_read_si2(self): # Initialize pymatgen structure from GSR. structure = data.read_structure() assert isinstance(structure, Structure) + assert "magmom" not in structure.site_properties # Read ixc. # TODO: Upgrade GSR file. # xc = data.read_abinit_xcfunc() # assert xc == "LDA" + @pytest.mark.skipif(netCDF4 is None, reason="Requires Netcdf4") + def test_read_fe(self): + with ScratchDir(".") as tmp_dir: + with tarfile.open(f"{TEST_DIR}/Fe_magmoms_collinear_GSR.tar.xz", mode="r:xz") as t: + t.extractall(tmp_dir) + ref_magmom_collinear = [-0.5069359730980665] + path = os.path.join(tmp_dir, "Fe_magmoms_collinear_GSR.nc") + + with EtsfReader(path) as data: + structure = data.read_structure() + assert structure.site_properties["magmom"] == ref_magmom_collinear + + with tarfile.open(f"{TEST_DIR}/Fe_magmoms_noncollinear_GSR.tar.xz", mode="r:xz") as t: + t.extractall(tmp_dir) + ref_magmom_noncollinear = [[0.357939487, 0.357939487, 0]] + path = os.path.join(tmp_dir, "Fe_magmoms_noncollinear_GSR.nc") + + with EtsfReader(path) as data: + structure = data.read_structure() + assert structure.site_properties["magmom"] == ref_magmom_noncollinear + class TestAbinitHeader(PymatgenTest): def test_api(self): diff --git a/tests/io/abinit/test_pseudos.py b/tests/io/abinit/test_pseudos.py index 28a48cfcf1e..1e1b5a1fe64 100644 --- a/tests/io/abinit/test_pseudos.py +++ b/tests/io/abinit/test_pseudos.py @@ -1,9 +1,11 @@ from __future__ import annotations import os.path +import tarfile from collections import defaultdict import pytest +from monty.tempfile import ScratchDir from pymatgen.io.abinit.pseudos import Pseudo, PseudoTable from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest from pytest import approx @@ -17,6 +19,7 @@ def setUp(self): nc_pseudo_fnames["Si"] = [f"{TEST_DIR}/{file}" for file in ("14si.pspnc", "14si.4.hgh", "14-Si.LDA.fhi")] self.nc_pseudos = defaultdict(list) + self.paw_pseudos = defaultdict(list) for symbol, file_names in nc_pseudo_fnames.items(): for file_name in file_names: @@ -90,6 +93,35 @@ def test_nc_pseudos(self): # Test pickle self.serialize_with_pickle(table, test_eq=False) + def test_paw_pseudos(self): + """Test 28ni.paw.""" + file_name = f"{TEST_DIR}/28ni.paw.tar.xz" + symbol = "Ni" + with ScratchDir(".") as tmp_dir, tarfile.open(file_name, mode="r:xz") as t: + t.extractall(tmp_dir) + path = os.path.join(tmp_dir, "28ni.paw") + pseudo = Pseudo.from_file(path) + + assert repr(pseudo) + assert str(pseudo) + assert not pseudo.isnc + assert pseudo.ispaw + assert pseudo.Z == 28 + assert pseudo.symbol == symbol + assert pseudo.Z_val == 18 + assert pseudo.paw_radius >= 0.0 + + assert pseudo.l_max == 2 + assert pseudo.l_local == 0 + assert pseudo.supports_soc + assert pseudo.md5 is not None + + # Test pickle + self.serialize_with_pickle(pseudo) + + # Test MSONable + self.assert_msonable(pseudo) + def test_pawxml_pseudos(self): """Test O.GGA_PBE-JTH-paw.xml.""" oxygen = Pseudo.from_file(f"{TEST_DIR}/O.GGA_PBE-JTH-paw.xml") From 5256fce19f7366d33fd5b062bd41cc5cb713505f Mon Sep 17 00:00:00 2001 From: Jimmy Shen <14003693+jmmshn@users.noreply.github.com> Date: Fri, 26 Jul 2024 14:48:49 -0700 Subject: [PATCH 09/11] Fix coordination number bug (#3954) --- src/pymatgen/analysis/graphs.py | 6 ++---- tests/analysis/test_graphs.py | 2 +- 2 files changed, 3 insertions(+), 5 deletions(-) diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py index 998db8a72bf..72c4c98bcbb 100644 --- a/src/pymatgen/analysis/graphs.py +++ b/src/pymatgen/analysis/graphs.py @@ -808,8 +808,7 @@ def get_coordination_of_site(self, n: int) -> int: Returns: int: number of neighbors of site n. """ - n_self_loops = sum(1 for n, v in self.graph.edges(n) if n == v) - return self.graph.degree(n) - n_self_loops + return self.graph.degree(n) def draw_graph_to_file( self, @@ -2478,8 +2477,7 @@ def get_coordination_of_site(self, n) -> int: Returns: int: the number of neighbors of site n. """ - n_self_loops = sum(1 for n, v in self.graph.edges(n) if n == v) - return self.graph.degree(n) - n_self_loops + return self.graph.degree(n) def draw_graph_to_file( self, diff --git a/tests/analysis/test_graphs.py b/tests/analysis/test_graphs.py index f196cde29ad..0f89320f02b 100644 --- a/tests/analysis/test_graphs.py +++ b/tests/analysis/test_graphs.py @@ -409,7 +409,7 @@ def test_from_local_env_and_equality_and_diff(self): diff = struct_graph.diff(sg2) assert diff["dist"] == 0 - assert self.square_sg.get_coordination_of_site(0) == 2 + assert self.square_sg.get_coordination_of_site(0) == 4 def test_from_edges(self): edges = { From 720fdf86539236c737f12250ae71d68e3872c616 Mon Sep 17 00:00:00 2001 From: "Evan Walter Clark Spotte-Smith, PhD" Date: Tue, 30 Jul 2024 15:51:32 -0400 Subject: [PATCH 10/11] Add multiwfn QTAIM parsing capabilities (#3926) * Initial commit; thank you, Santiago! * Refactoring to clean up parsing; add rings and cages * More progress * Almost done with first draft; just need to put all of the pieces together * Some cleaning up; some work still to be done here * First draft, done * First steps towards tests * Progress on tests; some small bugfixes * More tests * Finished! * Remove unnecessary files * Trying to fight linters and type checkers and all that nonsense * pre-commit auto-fixes * Please, ruff, be kind * Please no more linting, please no more linting * pre-commit auto-fixes * (hopefully) just one more mypy issue * Whoops * Opinionated linters hate Union and Optional * pre-commit auto-fixes * Someday, I will meet the creators of mypy, and they will feel my rage * Small type change suggested by @DanielYang59 * pre-commit auto-fixes * Added wavefunction output as a feature of Q-Chem sets * Add back in qtaim-based bond definition (rather than distance-based definition); seems to fail for metals, but might be better elsewhere * Somehow, the linter was mad at me for things that I never touched. Injustice! * Added a third way to define bonds * mypy, of course --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- src/pymatgen/core/structure.py | 2 +- src/pymatgen/io/multiwfn.py | 546 + src/pymatgen/io/qchem/sets.py | 32 + src/pymatgen/io/vasp/inputs.py | 4 +- tests/files/io/multiwfn/CPprop_all.txt | 9897 +++++++++++++++++ .../io/multiwfn/CPprop_fudged_nuclei.txt | 9841 ++++++++++++++++ tests/files/io/multiwfn/cp_fake_type.txt | 55 + tests/files/io/multiwfn/cp_just_atom.txt | 55 + tests/files/io/multiwfn/cp_just_bond.txt | 54 + tests/files/io/multiwfn/cp_just_cage.txt | 54 + tests/files/io/multiwfn/cp_just_ring.txt | 54 + tests/files/io/multiwfn/cp_unknown_atom.txt | 54 + tests/files/io/multiwfn/mol_all.xyz | 58 + tests/io/qchem/test_sets.py | 9 + tests/io/test_multiwfn.py | 302 + 15 files changed, 21014 insertions(+), 3 deletions(-) create mode 100644 src/pymatgen/io/multiwfn.py create mode 100644 tests/files/io/multiwfn/CPprop_all.txt create mode 100644 tests/files/io/multiwfn/CPprop_fudged_nuclei.txt create mode 100644 tests/files/io/multiwfn/cp_fake_type.txt create mode 100644 tests/files/io/multiwfn/cp_just_atom.txt create mode 100644 tests/files/io/multiwfn/cp_just_bond.txt create mode 100644 tests/files/io/multiwfn/cp_just_cage.txt create mode 100644 tests/files/io/multiwfn/cp_just_ring.txt create mode 100644 tests/files/io/multiwfn/cp_unknown_atom.txt create mode 100644 tests/files/io/multiwfn/mol_all.xyz create mode 100644 tests/io/test_multiwfn.py diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py index f0d7d477ad6..fb864bbd0bb 100644 --- a/src/pymatgen/core/structure.py +++ b/src/pymatgen/core/structure.py @@ -1874,7 +1874,7 @@ def get_symmetric_neighbor_list( redundant.append(jdx) # Delete the redundant neighbors - m = ~np.in1d(np.arange(len(bonds[0])), redundant) + m = ~np.isin(np.arange(len(bonds[0])), redundant) idcs_dist = np.argsort(bonds[3][m]) bonds = (bonds[0][m][idcs_dist], bonds[1][m][idcs_dist], bonds[2][m][idcs_dist], bonds[3][m][idcs_dist]) diff --git a/src/pymatgen/io/multiwfn.py b/src/pymatgen/io/multiwfn.py new file mode 100644 index 00000000000..bd709a9af4f --- /dev/null +++ b/src/pymatgen/io/multiwfn.py @@ -0,0 +1,546 @@ +""" +This module implements input/output processing from Multiwfn. + +Currently, the focus of this module is on processing Quantum Theory of Atoms in Molecules (QTAIM) outputs from +Multiwfn. Additional features may be added over time as needed/desired. +""" + +from __future__ import annotations + +import copy +import warnings +from typing import TYPE_CHECKING, Any, Literal + +import numpy as np + +if TYPE_CHECKING: + from pymatgen.core.structure import Molecule + from pymatgen.util.typing import PathLike + +__author__ = "Santiago Vargas, Evan Spotte-Smith" +__copyright__ = "Copyright 2024, The Materials Project" +__version__ = "0.1" +__maintainer__ = "Evan Spotte-Smith" +__email__ = "santiagovargas921@gmail.com, espottesmith@gmail.com" +__date__ = "July 10, 2024" + + +QTAIM_CONDITIONALS = { + "cp_num": ["----------------"], + "ele_info": ["Corresponding", "nucleus:"], + "connected_bond_paths": ["Connected", "atoms:"], + "pos_ang": ["Position", "(Angstrom):"], + "density_total": ["Density", "of", "all", "electrons:"], + "density_alpha": ["Density", "of", "Alpha", "electrons:"], + "density_beta": ["Density", "of", "Beta", "electrons:"], + "spin_density": ["Spin", "density", "of", "electrons:"], + "lol": ["Localized", "orbital", "locator"], + "energy_density": ["Energy", "density", "E(r)"], + "Lagrangian_K": ["Lagrangian", "kinetic", "energy"], + "Hamiltonian_K": ["Hamiltonian", "kinetic", "energy"], + "lap_e_density": ["Laplacian", "electron", "density:"], + "e_loc_func": ["Electron", "localization", "function"], + "ave_loc_ion_E": ["Average", "local", "ionization", "energy"], + "delta_g_promolecular": ["Delta-g", "promolecular"], + "delta_g_hirsh": ["Delta-g", "Hirshfeld"], + "esp_nuc": ["ESP", "nuclear", "charges:"], + "esp_e": ["ESP", "electrons:"], + "esp_total": ["Total", "ESP:"], + "grad_norm": ["Components", "gradient", "x/y/z"], + "lap_norm": ["Components", "Laplacian", "x/y/z"], + "eig_hess": ["Eigenvalues", "Hessian:"], + "det_hessian": ["Determinant", "Hessian:"], + "ellip_e_dens": ["Ellipticity", "electron", "density:"], + "eta": ["eta", "index:"], +} + + +def extract_info_from_cp_text( + lines_split: list[list[str]], cp_type: Literal["atom", "bond", "ring", "cage"], conditionals: dict[str, list[str]] +) -> tuple[str, dict[str, Any]]: + """ + Extract specific information from a Multiwfn QTAIM output. + + Args: + lines_split (List[List[str]]): List of lines from a (pre-processed) CP file, containing only information + regarding one critical point, split by whitespace + cp_type: Type of critical point. Currently, can be "atom", "bond", "ring", or "cage" + conditionals (Dict[str, List[str]]): Parameters to extract with strings to search for to see if the + data is present + + Returns: + cp_dict: dictionary of critical point information + """ + + cp_dict: dict[str, Any] = dict() + + cp_name = "null" + + this_conditionals = copy.deepcopy(conditionals) + + for ind, i in enumerate(lines_split): + for k, v in this_conditionals.items(): + if all(x in i for x in v): + if k == "cp_num": + cp_dict[k] = int(i[2][:-1]) + + # Placeholder name + # For nuclear critical points, this can be overwritten later (see below) + cp_name = f"{cp_dict[k]}_{cp_type}" + + elif k == "ele_info": + if i[2] == "Unknown": + cp_name = str(cp_dict["cp_num"]) + "_Unknown" + cp_dict["number"] = "Unknown" + cp_dict["ele"] = "Unknown" + else: + if len(i) == 3: + cp_dict["element"] = i[2].split("(")[1][:-1] + cp_dict["number"] = i[2].split("(")[0] + else: + cp_dict["element"] = i[2].split("(")[1] + cp_dict["number"] = i[2].split("(")[0] + cp_name = cp_dict["number"] + "_" + cp_dict["element"] + + elif k == "connected_bond_paths": + list_raw = list(i[2:]) + # save only items that contain a number + list_raw = [x for x in list_raw if any(char.isdigit() for char in x)] # type: ignore[misc] + list_raw = [int(x.split("(")[0]) for x in list_raw] # type: ignore[misc] + cp_dict[k] = list_raw + + elif k == "pos_ang": + cp_dict[k] = [float(x) for x in i[2:]] + + elif k == "esp_total": + cp_dict[k] = float(i[2]) + + elif k == "eig_hess": + cp_dict[k] = np.sum(np.array([float(x) for x in i[-3:]])) + + elif k in ("grad_norm", "lap_norm"): + cp_dict[k] = float(lines_split[ind + 2][-1]) + + else: + cp_dict[k] = float(i[-1]) + + this_conditionals.pop(k) + break + + return cp_name, cp_dict + + +def parse_cp(lines: list[str]) -> tuple[str | None, dict[str, Any]]: + """ + Parse information from a single QTAIM critical point. + + Args: + lines (List[str]): list of lines from a (preparsed) CP file, containing only information regarding one + critical point + Returns: + cp_dict: dictionary of critical point information + """ + lines_split = [line.split() for line in lines] + + cp_type = None + + # Figure out what kind of critical-point we're dealing with + if "(3,-3)" in lines_split[0]: + cp_type = "atom" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths"]} + elif "(3,-1)" in lines_split[0]: + cp_type = "bond" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["ele_info"]} + elif "(3,+1)" in lines_split[0]: + cp_type = "ring" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths", "ele_info"]} + elif "(3,+3)" in lines_split[0]: + cp_type = "cage" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths", "ele_info"]} + else: + return None, dict() + + return extract_info_from_cp_text(lines_split, cp_type, conditionals) # type: ignore[arg-type] + + +def get_qtaim_descs(file: PathLike) -> dict[str, dict[str, Any]]: + """ + Parse CPprop file from multiwfn by parsing each individual critical-point section. + + Args: + file (PathLike): path to CPprop file + + Returns: + descriptors (Dict[str, Dict[str, Any]]): Output dictionary of QTAIM descriptors + + """ + + cp_sections = list() + descriptors = dict() + + with open(file) as f: + lines = f.readlines() + lines = [line[:-1] for line in lines] + + # section lines into segments on ---------------- + lines_segment: list[str] = list() + for ind, line in enumerate(lines): + if "----------------" in line: + lines_segment = list() + lines_segment.append(line) + if ind < len(lines) - 1: + if "----------------" in lines[ind + 1]: + cp_sections.append(lines_segment) + else: + cp_sections.append(lines_segment) + + for section in cp_sections: + cp_name, cp_dict = parse_cp(section) + + # Possibility that parsing fails + if cp_name: + descriptors[cp_name] = cp_dict + + return descriptors + + +def separate_cps_by_type(qtaim_descs: dict[Any, dict[str, Any]]) -> dict[str, dict[Any, dict[str, Any]]]: + """ + Separates QTAIM descriptors by type (atom, bond, ring, or cage) + + Args: + qtaim_descs (Dict[str, Dict[str, Any]]): Dictionary where keys are CP names and values are dictionaries of + descriptors obtained from `get_qtaim_descs` and `parse_cp` + + Returns: + organized_descs (Dict[str, Dict[str, Dict[str, Any]]]): Dictionary of organized QTAIM critical points and their + descriptors. Keys are "atom", "bond", "ring", and "cage", and values are dicts + {: } + """ + + organized_descs: dict[str, dict[str, dict[str, Any]]] = { + "atom": dict(), + "bond": dict(), + "ring": dict(), + "cage": dict(), + } + + for k, v in qtaim_descs.items(): + if "bond" in k: + organized_descs["bond"][k] = v + elif "ring" in k: + organized_descs["ring"][k] = v + elif "cage" in k: + organized_descs["cage"][k] = v + elif "Unknown" not in k: + organized_descs["atom"][k] = v + + return organized_descs + + +def match_atom_cp( + molecule: Molecule, index: int, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5 +) -> tuple[str | None, dict]: + """ + From a dictionary with an atom's position and element symbol, find the corresponding cp in the atom CP dictionary + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + index (int): index of the atom to be matched + atom_cp_dict (Dict[str, Dict[str, Any]]): Dictionary where keys are critical point names and values are + descriptors, including element symbol and position + max_distance (float): Maximum distance (in Angstrom) that a critical point can be away from an atom center + and be associated with that atom. Default is 0.5 Angstrom + + Returns: + cp_name (str | None): Key of atom_cp_dict; the name of the atom critical point corresponding to this atom. If + no match is found, this will be None + cp_dict (Dict): Dictionary of CP descriptors matching this atom + """ + + atom = molecule.sites[index] + atom_symbol = atom.species_string + + for cp_name, cp_dict in atom_cp_dict.items(): + if int(cp_name.split("_")[0]) == index + 1 and cp_dict["element"] == atom_symbol: + return cp_name, cp_dict + + if cp_dict["element"] == atom_symbol: + distance = np.linalg.norm(np.array(cp_dict["pos_ang"]) - atom.coords) + + if distance < max_distance: + return cp_name, cp_dict + + # No match + return None, dict() + + +def map_atoms_cps( + molecule: Molecule, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5 +) -> tuple[ + dict[int, dict[str, Any]], + list[int], +]: + """ + Connect atom CPs to atoms by their positions. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + atom_cp_dict (Dict[str, Dict[str, Any]]): Dictionary where keys are critical point names and values are + descriptors, including element symbol and position + max_distance (float): Maximum distance (in Angstrom) that a critical point can be away from an atom center + and be associated with that atom. Default is 0.5 Angstrom + Returns: + index_to_cp_desc (Dict[int, Dict[str, Any]]): Dictionary mapping atomic indices to atom critical point + descriptors + missing_atoms (List[int]): list of dft atoms that do not have a cp found in qtaim + """ + + index_to_cp_desc = dict() + missing_atoms = list() + + for index in range(len(molecule)): + # finds cp by distance and naming scheme from CPprop.txt + cp_name, this_atom_cp = match_atom_cp(molecule, index, atom_cp_dict, max_distance=max_distance) + + # If this is False, that means no match was found + if cp_name: + index_to_cp_desc[index] = this_atom_cp + index_to_cp_desc[index]["name"] = cp_name + else: + index_to_cp_desc[index] = dict() + missing_atoms.append(index) + + return index_to_cp_desc, missing_atoms + + +def add_atoms( + molecule: Molecule, + organized_cps: dict[str, dict[Any, dict[str, Any]]], + bond_atom_criterion: Literal["qtaim", "distance", "combined"] = "combined", + dist_threshold_bond: float = 1.0, + dist_threshold_ring_cage: float = 3.0, + distance_margin: float = 0.5, +) -> dict[str, dict[str, dict[str, Any]]]: + """ + Modify bond, ring, and cage CPs to include information about surrounding critical points. Bonds will include + information about the atoms that make up the bond. Rings will include the names of neighboring bonds and the + indices of the atoms involved, and cages will include information on neighboring rings, bonds, and the atoms + involved. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + organized_cps (Dict[str, Dict[Any, Dict[str, Any]]]): Keys are CP categories ("atom", "bond", "ring", and + "cage"). Values are themselves dictionaries, where the keys are CP names (or atom indices) and the values + are CP descriptors + bond_atom_criterion (Literal["qtaim", "distance", "combined"]): If this is "qtaim", the inherent bonding + definition obtained from QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds. If + it is "distance", a distance-based metric will be used instead, where the atoms closest to the bond CP will + be assumed to be bonded. If this is "combined", then the QTAIM/Multiwfn definition will be used where + available, and a distance metric will be used for all bond CPs lacking a definition from QTAIM/Multiwfn. + NOTE: to use "qtaim" or "combined" as `bond_atom_criterion`, you must have used `map_atoms_cps` to link atom + numbers from Multiwfn to atom indices in `molecule`. + dist_threshold_bond (float): If the nearest atoms to a bond CP are further from the bond CP than this threshold + (default 1.0 Angstrom), then a warning will be raised. + dist_threshold_ring_cage (float): If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are + further than this threshold (default 3.0 Angstrom), then a warning will be raised. + distance_margin (float): Rings must be made up of at least three bonds, and cages must be made up of at least + three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring + CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest + bond/ring CP, plus this margin. Default is 0.5 Angstrom + + Returns: + modified_organized_cps (Dict[str, Dict[str, Dict[str, Any]]]): CP dict with additional information added. + """ + + def sort_cps_by_distance( + position: np.ndarray, + options: dict[Any, dict[str, Any]], + ): + dists = list() + for oname, oval in options.items(): + opos = np.array(oval["pos_ang"]) + dists.append((np.linalg.norm(position - opos), oname)) + + return sorted(dists) + + modified_organized_cps = copy.deepcopy(organized_cps) + + atom_info = {i: {"pos_ang": s.coords} for i, s in enumerate(molecule.sites)} + + # Can only include bonds where the connected atoms are provided + if bond_atom_criterion == "qtaim": + modified_organized_cps["bond"] = { + k: v for k, v in modified_organized_cps["bond"].items() if "connected_bond_paths" in v + } + + atom_cps = modified_organized_cps["atom"] + bond_cps = modified_organized_cps["bond"] + ring_cps = modified_organized_cps["ring"] + cage_cps = modified_organized_cps["cage"] + + if len(bond_cps) > 0 and len(atom_info) < 2: + raise ValueError("Cannot have a bond CP with less than two atom CPs!") + + if len(ring_cps) > 0 and len(bond_cps) < 3: + raise ValueError("Cannot have a ring CP with less than three bond CPs!") + + if len(cage_cps) > 0 and len(ring_cps) < 3: + raise ValueError("Cannot have a cage CP with less than three ring CPs!") + + for cp_name, cp_desc in bond_cps.items(): + if bond_atom_criterion == "distance": + # NOTE: for bonds, we associate based on atoms, NOT based on atom CPs + sorted_atoms = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), atom_info) + + if sorted_atoms[1][0] > dist_threshold_bond: + warnings.warn("Warning: bond CP is far from bonding atoms") + + # Assume only two atoms involved in bond + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted([ca[1] for ca in sorted_atoms[:2]]) + elif bond_atom_criterion == "qtaim": + bond_atoms_list = list() + for index in cp_desc["connected_bond_paths"]: + for true_index, descriptors in atom_cps.items(): + if int(descriptors["name"].split("_")[0]) == index: + bond_atoms_list.append(true_index) + break + + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted(bond_atoms_list) + else: + if "connected_bond_paths" in cp_desc: + bond_atoms_list = list() + for index in cp_desc["connected_bond_paths"]: + for true_index, descriptors in atom_cps.items(): + if int(descriptors["name"].split("_")[0]) == index: + bond_atoms_list.append(true_index) + break + if len(bond_atoms_list) != 2: + raise ValueError(f"Could not match all atoms in connected_bond_paths for bond CP {cp_name}") + else: + sorted_atoms = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), atom_info) + + if sorted_atoms[1][0] > dist_threshold_bond: + warnings.warn("Warning: bond CP is far from bonding atoms") + + bond_atoms_list = sorted([ca[1] for ca in sorted_atoms[:2]]) + + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted(bond_atoms_list) + + for cp_name, cp_desc in ring_cps.items(): + sorted_bonds = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), bond_cps) + max_close_dist = sorted_bonds[2][0] + + if max_close_dist > dist_threshold_ring_cage: + warnings.warn("Warning: ring CP is far from closest bond CPs.") + + # Assume that the three closest bonds are all part of the ring + bond_names = [bcp[1] for bcp in sorted_bonds[:3]] + + # Add additional bonds that are relatively close to this ring + if len(sorted_bonds) > 3: + for bond_dist, bond_name in sorted_bonds[3:]: + if bond_dist < max_close_dist + distance_margin: + bond_names.append(bond_name) + else: + break + + # Add all unique atoms involved in this ring + atom_inds = set() + for bond_name in bond_names: + for atom_ind in bond_cps[bond_name]["atom_inds"]: + atom_inds.add(atom_ind) + + modified_organized_cps["ring"][cp_name]["bond_names"] = bond_names + modified_organized_cps["ring"][cp_name]["atom_inds"] = list(atom_inds) + + for cp_name, cp_desc in cage_cps.items(): + sorted_rings = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), ring_cps) + max_close_dist = sorted_rings[2][0] + + # Warn if the three closest bonds are further than the max distance + if max_close_dist > dist_threshold_ring_cage: + warnings.warn("Warning: cage CP is far from closest ring CPs.") + + # Assume that the three closest rings are all part of the cage + ring_names = [rcp[1] for rcp in sorted_rings[:3]] + + # Add additional rings that are relatively close to this cage + if len(sorted_rings) > 3: + for ring_dist, ring_name in sorted_rings[3:]: + if ring_dist < max_close_dist + distance_margin: + ring_names.append(ring_name) + else: + break + + # Add all unique bonds and atoms involved in this cage + bond_names_cage = set() + atom_inds = set() + for ring_name in ring_names: + for bond_name in ring_cps[ring_name]["bond_names"]: + bond_names_cage.add(bond_name) # type: ignore[attr-defined] + for atom_ind in ring_cps[ring_name]["atom_inds"]: + atom_inds.add(atom_ind) # type: ignore[attr-defined] + + modified_organized_cps["cage"][cp_name]["ring_names"] = ring_names + modified_organized_cps["cage"][cp_name]["bond_names"] = list(bond_names_cage) + modified_organized_cps["cage"][cp_name]["atom_inds"] = list(atom_inds) + + return modified_organized_cps + + +def process_multiwfn_qtaim( + molecule: Molecule, + file: PathLike, + bond_atom_criterion: Literal["qtaim", "distance"] = "distance", + max_distance_atom: float = 0.5, + dist_threshold_bond: float = 1.0, + dist_threshold_ring_cage: float = 3.0, + distance_margin: float = 0.5, +) -> dict[str, dict[Any, dict[str, Any]]]: + """ + Process quantum theory of atoms in molecules (QTAIM) outputs from Multiwfn. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + file (PathLike): path to CPprop file containing QTAIM information + bond_atom_criterion (Literal["qtaim", "distance"]): If "qtaim", the inherent bonding definition obtained from + QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds; if "distance", a + distance-based metric will be used instead, where the atoms closest to the bond CP will be assumed to be + bonded. + max_distance (float): Maximum distance (in Angstrom) that an atom critical point can be away from an atom + center and be associated with that atom. Default is 0.5 Angstrom + dist_threshold_bond (float): If the nearest atoms to a bond CP are further from the bond CP than this threshold + (default 1.0 Angstrom), then a warning will be raised. + dist_threshold_ring_cage (float): If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are + further than this threshold (default 3.0 Angstrom), then a warning will be raised. + distance_margin (float): Rings must be made up of at least three bonds, and cages must be made up of at least + three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring + CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest + bond/ring CP, plus this margin. Default is 0.5 Angstrom + + Returns: + with_atoms (Dict[str, Dict[str, Dict[str, Any]]]): QTAIM descriptors, organized by type ("atom", "bond", + "ring", "cage"), with additional metadata added to bond, ring, and cage CPs + """ + + # Initial parsing and organizing + descriptors_unorganized = get_qtaim_descs(file) + qtaim_descriptors: dict[str, dict[Any, dict[str, Any]]] = separate_cps_by_type(descriptors_unorganized) + + # Remap atom CPs to atom indices + remapped_atoms, missing_atoms = map_atoms_cps(molecule, qtaim_descriptors["atom"], max_distance=max_distance_atom) + + if len(missing_atoms) > 0: + warnings.warn(f"Some atoms not mapped to atom CPs! Indices: {missing_atoms}") + + qtaim_descriptors["atom"] = remapped_atoms + + return add_atoms( + molecule, + qtaim_descriptors, + bond_atom_criterion=bond_atom_criterion, + dist_threshold_bond=dist_threshold_bond, + dist_threshold_ring_cage=dist_threshold_ring_cage, + distance_margin=distance_margin, + ) diff --git a/src/pymatgen/io/qchem/sets.py b/src/pymatgen/io/qchem/sets.py index 7be1ddbc67a..13e77d3118d 100644 --- a/src/pymatgen/io/qchem/sets.py +++ b/src/pymatgen/io/qchem/sets.py @@ -150,6 +150,7 @@ def __init__( max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, @@ -229,6 +230,8 @@ def __init__( max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) geom_opt_max_cycles (int): Maximum number of geometry optimization iterations. (Default: 200) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) nbo_params (dict): A dict containing the desired NBO params. Note that a key:value pair of "version":7 will trigger NBO7 analysis. Otherwise, NBO5 analysis will be performed, including if an empty dict is passed. Besides a key of "version", all other key:value @@ -368,6 +371,7 @@ def __init__( self.max_scf_cycles = max_scf_cycles self.geom_opt_max_cycles = geom_opt_max_cycles self.plot_cubes = plot_cubes + self.output_wavefunction = output_wavefunction self.nbo_params = nbo_params self.geom_opt = geom_opt self.cdft_constraints = cdft_constraints @@ -430,6 +434,10 @@ def __init__( if self.job_type.lower() in ["opt", "ts", "pes_scan"]: rem["geom_opt_max_cycles"] = str(self.geom_opt_max_cycles) + # To keep things simpler on the analysis side, don't give user option to change *.wfn file name + if self.output_wavefunction: + rem["write_wfn"] = "wavefunction" + solvent_def = 0 for a in [self.pcm_dielectric, self.isosvp_dielectric, self.smd_solvent, self.cmirs_solvent]: if a is not None: @@ -644,6 +652,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -713,6 +722,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) cdft_constraints (list of lists of dicts): A list of lists of dictionaries, where each dictionary represents a charge constraint in the cdft section of the QChem input file. @@ -842,6 +853,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -868,6 +880,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, @@ -940,6 +953,8 @@ def __init__( explicitly requested by passing in a dictionary (empty or otherwise) for this input parameter. (Default: False) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1053,6 +1068,7 @@ def __init__( max_scf_cycles=self.max_scf_cycles, geom_opt_max_cycles=self.geom_opt_max_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, geom_opt=geom_opt, cdft_constraints=cdft_constraints, @@ -1077,6 +1093,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, @@ -1146,6 +1163,8 @@ def __init__( explicitly requested by passing in a dictionary (empty or otherwise) for this input parameter. (Default: False) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) overwrite_inputs (dict): Dictionary of QChem input sections to add or overwrite variables. The currently available sections (keys) are rem, pcm, solvent, smx, opt, scan, van_der_waals, and plots. The value of each key is a @@ -1187,6 +1206,7 @@ def __init__( max_scf_cycles=self.max_scf_cycles, geom_opt_max_cycles=self.geom_opt_max_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, geom_opt=geom_opt, overwrite_inputs=overwrite_inputs, @@ -1211,6 +1231,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -1271,6 +1292,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1376,6 +1399,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -1400,6 +1424,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -1460,6 +1485,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1565,6 +1592,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -1597,6 +1625,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, @@ -1670,6 +1699,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) overwrite_inputs (dict): Dictionary of QChem input sections to add or overwrite variables. The currently available sections (keys) are rem, pcm, solvent, smx, opt, scan, van_der_waals, and plots. The value of each key is a @@ -1714,6 +1745,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, overwrite_inputs=overwrite_inputs, vdw_mode=vdw_mode, diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 655396e8e0c..8f5e601b58c 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2867,9 +2867,9 @@ def from_directory( full_zpath = zpath(os.path.join(input_dir, fname)) sub_dct[fname.lower()] = ftype.from_file(full_zpath) # type: ignore[attr-defined] except FileNotFoundError: # handle the case where there is no KPOINTS file - sub_dct[fname.lower()] = None + sub_dct[fname.lower()] = None # type: ignore[assignment] - sub_dct["optional_files"] = { + sub_dct["optional_files"] = { # type: ignore[assignment] fname: ftype.from_file(os.path.join(input_dir, fname)) for fname, ftype in (optional_files or {}).items() } diff --git a/tests/files/io/multiwfn/CPprop_all.txt b/tests/files/io/multiwfn/CPprop_all.txt new file mode 100644 index 00000000000..dc4faa647a7 --- /dev/null +++ b/tests/files/io/multiwfn/CPprop_all.txt @@ -0,0 +1,9897 @@ + ---------------- CP 1, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 15(H ) + Position (Bohr): 3.328238185574 -8.824659086690 1.198451115043 + Position (Angstrom): 1.761227800263 -4.669808482665 0.634193018462 + Density of all electrons: 0.2856727326E+00 + Density of Alpha electrons: 0.1428363663E+00 + Density of Beta electrons: 0.1428363663E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3874431741E-01 + G(r) in X,Y,Z: 0.1761861206E-01 0.9368014774E-02 0.1175769058E-01 + Hamiltonian kinetic energy K(r): 0.3128819912E+00 + Potential energy density V(r): -0.3516263086E+00 + Energy density E(r) or H(r): -0.3128819912E+00 + Laplacian of electron density: -0.1096550695E+01 + Electron localization function (ELF): 0.9882739682E+00 + Localized orbital locator (LOL): 0.9017952038E+00 + Local information entropy: 0.7114192190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2856727326E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1838794014E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2097327938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9178322468E-02 + Wavefunction value for orbital 1 : -0.5419773609E-05 + Average local ionization energy (ALIE): 0.4777745774E+00 + Delta-g (under promolecular approximation): 0.2958201645E+00 + Delta-g (under Hirshfeld partition): 0.5207619059E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3674556466E+02 + ESP from electrons: -0.3297844873E+02 + Total ESP: 0.3767115928E+01 a.u. ( 0.1025084E+03 eV, 0.2363903E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9367506770E-16 -0.1084202172E-15 -0.4224051664E-15 + Norm of gradient is: 0.4460449377E-15 + + Components of Laplacian in x/y/z are: + -0.6769205638E+00 -0.1328926626E+00 -0.2867374688E+00 + Total: -0.1096550695E+01 + + Hessian matrix: + -0.6769205638E+00 0.1660558986E+00 -0.1387591286E+00 + 0.1660558986E+00 -0.1328926626E+00 -0.5095870019E+00 + -0.1387591286E+00 -0.5095870019E+00 -0.2867374688E+00 + Eigenvalues of Hessian: -0.7271575214E+00 -0.7204818544E+00 0.3510886805E+00 + Eigenvectors(columns) of Hessian: + 0.5333089970E+00 -0.8204619590E+00 -0.2059701135E+00 + -0.6315831616E+00 -0.2242180567E+00 -0.7421785318E+00 + -0.5627470335E+00 -0.5258977438E+00 0.6377674649E+00 + Determinant of Hessian: 0.1839366937E+00 + Ellipticity of electron density: 0.009266 + eta index: 2.071151 + + ---------------- CP 2, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 42(H ) + Position (Bohr): -5.133590271087 -7.675891380021 1.301510937359 + Position (Angstrom): -2.716578981573 -4.061906791674 0.688729927791 + Density of all electrons: 0.2747460169E+00 + Density of Alpha electrons: 0.1373730084E+00 + Density of Beta electrons: 0.1373730084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4785295584E-01 + G(r) in X,Y,Z: 0.1176714276E-01 0.1461981337E-01 0.2146599972E-01 + Hamiltonian kinetic energy K(r): 0.2932233236E+00 + Potential energy density V(r): -0.3410762794E+00 + Energy density E(r) or H(r): -0.2932233236E+00 + Laplacian of electron density: -0.9814814710E+00 + Electron localization function (ELF): 0.9798056242E+00 + Localized orbital locator (LOL): 0.8744821592E+00 + Local information entropy: 0.6880903546E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2747460169E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1842984939E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8573500542E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8375196898E-02 + Wavefunction value for orbital 1 : 0.3141401178E-05 + Average local ionization energy (ALIE): 0.4131608377E+00 + Delta-g (under promolecular approximation): 0.2749058296E+00 + Delta-g (under Hirshfeld partition): 0.4836348583E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3551694678E+02 + ESP from electrons: -0.3186441226E+02 + Total ESP: 0.3652534524E+01 a.u. ( 0.9939052E+02 eV, 0.2292002E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1032160468E-15 0.5898059818E-16 -0.4857225733E-16 + Norm of gradient is: 0.1284193423E-15 + + Components of Laplacian in x/y/z are: + -0.1531452517E+00 -0.2452667235E+00 -0.5830694958E+00 + Total: -0.9814814710E+00 + + Hessian matrix: + -0.1531452517E+00 0.4640493309E+00 0.2005985304E+00 + 0.4640493309E+00 -0.2452667235E+00 0.1810784528E+00 + 0.2005985304E+00 0.1810784528E+00 -0.5830694958E+00 + Eigenvalues of Hessian: -0.6655817849E+00 -0.6616490432E+00 0.3457493571E+00 + Eigenvectors(columns) of Hessian: + 0.6896641888E+00 -0.1331810111E+00 -0.7117767381E+00 + -0.7166234036E+00 -0.2666865079E+00 -0.6444603975E+00 + -0.1039913653E+00 0.9545371259E+00 -0.2793647637E+00 + Determinant of Hessian: 0.1522616382E+00 + Ellipticity of electron density: 0.005944 + eta index: 1.925041 + + ---------------- CP 3, Type (3,-1) ---------------- + Connected atoms: 38(N ) -- 43(H ) + Position (Bohr): -4.004109097907 -6.372830301301 5.557495690436 + Position (Angstrom): -2.118883284582 -3.372356564400 2.940900069070 + Density of all electrons: 0.1033480214E-01 + Density of Alpha electrons: 0.5167401070E-02 + Density of Beta electrons: 0.5167401070E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6446373131E-02 + G(r) in X,Y,Z: 0.2888321020E-03 0.6494549893E-03 0.5508086040E-02 + Hamiltonian kinetic energy K(r): -0.5408670136E-03 + Potential energy density V(r): -0.5905506118E-02 + Energy density E(r) or H(r): 0.5408670136E-03 + Laplacian of electron density: 0.2794896058E-01 + Electron localization function (ELF): 0.4539328770E-01 + Localized orbital locator (LOL): 0.1792528747E+00 + Local information entropy: 0.3816627114E-03 + Reduced density gradient (RDG): 0.5330204094E-15 + Reduced density gradient with promolecular approximation: 0.1555286893E+00 + Sign(lambda2)*rho: -0.1033480214E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1518600925E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5524034934E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2377241639E-03 + Wavefunction value for orbital 1 : 0.5483321629E-05 + Average local ionization energy (ALIE): 0.3250503679E+00 + Delta-g (under promolecular approximation): 0.2279173631E-01 + Delta-g (under Hirshfeld partition): 0.2090236623E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3339826278E+02 + ESP from electrons: -0.3065966155E+02 + Total ESP: 0.2738601225E+01 a.u. ( 0.7452113E+02 eV, 0.1718500E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1138412281E-17 -0.7264154556E-17 0.2168404345E-17 + Norm of gradient is: 0.7665892077E-17 + + Components of Laplacian in x/y/z are: + -0.9186751224E-02 -0.4979927554E-02 0.4211563936E-01 + Total: 0.2794896058E-01 + + Hessian matrix: + -0.9186751224E-02 0.8064533909E-03 0.2886359508E-02 + 0.8064533909E-03 -0.4979927554E-02 0.1131038464E-01 + 0.2886359508E-02 0.1131038464E-01 0.4211563936E-01 + Eigenvalues of Hessian: -0.9364214254E-02 -0.7543704724E-02 0.4485687956E-01 + Eigenvectors(columns) of Hessian: + 0.9952659642E+00 0.7991972099E-01 0.5530369449E-01 + -0.9028929713E-01 0.9708955246E+00 0.2218326469E+00 + -0.3596530622E-01 -0.2257758149E+00 0.9735151659E+00 + Determinant of Hessian: 0.3168728876E-05 + Ellipticity of electron density: 0.241328 + eta index: 0.208758 + + ---------------- CP 4, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 16(H ) + Position (Bohr): 5.596657450891 -9.444661194561 -2.020732567974 + Position (Angstrom): 2.961623580242 -4.997899468861 -1.069325624301 + Density of all electrons: 0.2843463277E+00 + Density of Alpha electrons: 0.1421731638E+00 + Density of Beta electrons: 0.1421731638E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3865975623E-01 + G(r) in X,Y,Z: 0.1574811438E-01 0.5084065755E-02 0.1782757610E-01 + Hamiltonian kinetic energy K(r): 0.3092372277E+00 + Potential energy density V(r): -0.3478969839E+00 + Energy density E(r) or H(r): -0.3092372277E+00 + Laplacian of electron density: -0.1082309886E+01 + Electron localization function (ELF): 0.9881441171E+00 + Localized orbital locator (LOL): 0.9013006755E+00 + Local information entropy: 0.7085954978E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843463277E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833394949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7233597466E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7715597534E-02 + Wavefunction value for orbital 1 : -0.1816217042E-05 + Average local ionization energy (ALIE): 0.4827899356E+00 + Delta-g (under promolecular approximation): 0.2912531567E+00 + Delta-g (under Hirshfeld partition): 0.5159919737E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3436292615E+02 + ESP from electrons: -0.3094810562E+02 + Total ESP: 0.3414820523E+01 a.u. ( 0.9292199E+02 eV, 0.2142834E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2558717127E-15 -0.5225854471E-16 -0.2602085214E-16 + Norm of gradient is: 0.2624468967E-15 + + Components of Laplacian in x/y/z are: + -0.5730281042E+00 0.1716102372E+00 -0.6808920188E+00 + Total: -0.1082309886E+01 + + Hessian matrix: + -0.5730281042E+00 -0.3604666487E+00 -0.7458787382E-01 + -0.3604666487E+00 0.1716102372E+00 0.1861749501E+00 + -0.7458787382E-01 0.1861749501E+00 -0.6808920188E+00 + Eigenvalues of Hessian: -0.7200966222E+00 -0.7185115950E+00 0.3562983315E+00 + Eigenvectors(columns) of Hessian: + -0.4178614949E+00 -0.8305280626E+00 -0.3682592949E+00 + -0.3444402953E+00 -0.2302589542E+00 0.9101327908E+00 + 0.8406858236E+00 -0.5071527888E+00 0.1898509803E+00 + Determinant of Hessian: 0.1843479631E+00 + Ellipticity of electron density: 0.002206 + eta index: 2.021050 + + ---------------- CP 5, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 43(H ) + Position (Bohr): -4.154466897405 -6.859802310655 2.972489809519 + Position (Angstrom): -2.198449205558 -3.630051054099 1.572973866839 + Density of all electrons: 0.2786882076E+00 + Density of Alpha electrons: 0.1393441038E+00 + Density of Beta electrons: 0.1393441038E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4248126587E-01 + G(r) in X,Y,Z: 0.1993891841E-01 0.1962342041E-01 0.2918927049E-02 + Hamiltonian kinetic energy K(r): 0.3012339707E+00 + Potential energy density V(r): -0.3437152366E+00 + Energy density E(r) or H(r): -0.3012339707E+00 + Laplacian of electron density: -0.1035010819E+01 + Electron localization function (ELF): 0.9847457462E+00 + Localized orbital locator (LOL): 0.8893381038E+00 + Local information entropy: 0.6965248843E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2786882076E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1810536369E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2188576961E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9629891484E-02 + Wavefunction value for orbital 1 : 0.3789989636E-05 + Average local ionization energy (ALIE): 0.3970339861E+00 + Delta-g (under promolecular approximation): 0.2921669923E+00 + Delta-g (under Hirshfeld partition): 0.5096681957E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781201553E+02 + ESP from electrons: -0.3397879428E+02 + Total ESP: 0.3833221253E+01 a.u. ( 0.1043073E+03 eV, 0.2405385E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.1561251128E-15 0.2255140519E-16 + Norm of gradient is: 0.1615157050E-15 + + Components of Laplacian in x/y/z are: + -0.6842658758E+00 -0.6857154246E+00 0.3349704811E+00 + Total: -0.1035010819E+01 + + Hessian matrix: + -0.6842658758E+00 0.6402734790E-03 0.5457934091E-01 + 0.6402734790E-03 -0.6857154246E+00 -0.6451668362E-02 + 0.5457934091E-01 -0.6451668362E-02 0.3349704811E+00 + Eigenvalues of Hessian: -0.6876821362E+00 -0.6852536324E+00 0.3379249493E+00 + Eigenvectors(columns) of Hessian: + 0.8892694766E+00 -0.4542658488E+00 0.5331356793E-01 + -0.4546062323E+00 -0.8906705244E+00 -0.6260236727E-02 + -0.5032863526E-01 0.1866964281E-01 0.9985581971E+00 + Determinant of Hessian: 0.1592426318E+00 + Ellipticity of electron density: 0.003544 + eta index: 2.035014 + + ---------------- CP 6, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 44(H ) + Position (Bohr): -3.108630797896 -7.257157771279 1.196138214850 + Position (Angstrom): -1.645016575358 -3.840322508489 0.632969084389 + Density of all electrons: 0.2751834997E+00 + Density of Alpha electrons: 0.1375917498E+00 + Density of Beta electrons: 0.1375917498E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4906718817E-01 + G(r) in X,Y,Z: 0.7473835394E-02 0.2095785791E-01 0.2063549487E-01 + Hamiltonian kinetic energy K(r): 0.2930226783E+00 + Potential energy density V(r): -0.3420898665E+00 + Energy density E(r) or H(r): -0.2930226783E+00 + Laplacian of electron density: -0.9758219606E+00 + Electron localization function (ELF): 0.9788998378E+00 + Localized orbital locator (LOL): 0.8720021119E+00 + Local information entropy: 0.6890273782E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2751834997E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1847151657E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2462258604E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9724880742E-02 + Wavefunction value for orbital 1 : -0.7234678055E-05 + Average local ionization energy (ALIE): 0.4113467804E+00 + Delta-g (under promolecular approximation): 0.2720142412E+00 + Delta-g (under Hirshfeld partition): 0.4811617082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3909728878E+02 + ESP from electrons: -0.3499356871E+02 + Total ESP: 0.4103720066E+01 a.u. ( 0.1116679E+03 eV, 0.2575125E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1257674520E-15 0.2185751580E-15 -0.2255140519E-16 + Norm of gradient is: 0.2531819850E-15 + + Components of Laplacian in x/y/z are: + 0.1141523393E+00 -0.5606734805E+00 -0.5293008193E+00 + Total: -0.9758219606E+00 + + Hessian matrix: + 0.1141523393E+00 -0.2825601813E+00 -0.3202887443E+00 + -0.2825601813E+00 -0.5606734805E+00 0.1166893377E+00 + -0.3202887443E+00 0.1166893377E+00 -0.5293008193E+00 + Eigenvalues of Hessian: -0.6633962489E+00 -0.6615486079E+00 0.3491228962E+00 + Eigenvectors(columns) of Hessian: + 0.2908469209E+00 0.3843734736E+00 0.8761649967E+00 + 0.9478765140E+00 0.8808412235E-02 -0.3185161317E+00 + -0.1301467744E+00 0.9231356589E+00 -0.3617766886E+00 + Determinant of Hessian: 0.1532191692E+00 + Ellipticity of electron density: 0.002793 + eta index: 1.900180 + + ---------------- CP 7, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 5(C ) + Position (Bohr): 4.352958892082 -8.072837928737 -0.692906387601 + Position (Angstrom): 2.303486645687 -4.271961859201 -0.366670269608 + Density of all electrons: 0.2983308943E+00 + Density of Alpha electrons: 0.1491654471E+00 + Density of Beta electrons: 0.1491654471E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9373770798E-01 + G(r) in X,Y,Z: 0.3730162332E-01 0.3660113126E-01 0.1983495340E-01 + Hamiltonian kinetic energy K(r): 0.2752462400E+00 + Potential energy density V(r): -0.3689839480E+00 + Energy density E(r) or H(r): -0.2752462400E+00 + Laplacian of electron density: -0.7260341281E+00 + Electron localization function (ELF): 0.9433176310E+00 + Localized orbital locator (LOL): 0.8031463826E+00 + Local information entropy: 0.7382557803E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2983308943E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2134780083E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2136190663E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6281514186E-02 + Wavefunction value for orbital 1 : 0.1533466116E-05 + Average local ionization energy (ALIE): 0.5419385980E+00 + Delta-g (under promolecular approximation): 0.3825454602E+00 + Delta-g (under Hirshfeld partition): 0.5414985050E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061079464E+02 + ESP from electrons: -0.3669990752E+02 + Total ESP: 0.3910887121E+01 a.u. ( 0.1064207E+03 eV, 0.2454121E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.6938893904E-17 0.2541369892E-15 + Norm of gradient is: 0.2542317005E-15 + + Components of Laplacian in x/y/z are: + -0.2193313769E+00 -0.5606305249E+00 0.5392777369E-01 + Total: -0.7260341281E+00 + + Hessian matrix: + -0.2193313769E+00 -0.6577344523E-01 -0.3987251049E+00 + -0.6577344523E-01 -0.5606305249E+00 0.1258253460E+00 + -0.3987251049E+00 0.1258253460E+00 0.5392777369E-01 + Eigenvalues of Hessian: -0.5866657186E+00 -0.4996332408E+00 0.3602648313E+00 + Eigenvectors(columns) of Hessian: + 0.1013152100E+00 -0.8140794004E+00 -0.5718478451E+00 + -0.9623846519E+00 -0.2258534832E+00 0.1510165087E+00 + 0.2520932565E+00 -0.5350373201E+00 0.8063399135E+00 + Determinant of Hessian: 0.1055999967E+00 + Ellipticity of electron density: 0.174193 + eta index: 1.628429 + + ---------------- CP 8, Type (3,-1) ---------------- + Connected atoms: 37(C ) -- 38(N ) + Position (Bohr): -3.749444125887 -4.494626063602 8.038039154076 + Position (Angstrom): -1.984120384973 -2.378453684389 4.253547140683 + Density of all electrons: 0.4634953507E+00 + Density of Alpha electrons: 0.2317476754E+00 + Density of Beta electrons: 0.2317476754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9182356024E+00 + G(r) in X,Y,Z: 0.2263289937E+00 0.4533642282E+00 0.2385423806E+00 + Hamiltonian kinetic energy K(r): 0.8623755705E+00 + Potential energy density V(r): -0.1780611173E+01 + Energy density E(r) or H(r): -0.8623755705E+00 + Laplacian of electron density: 0.2234401278E+00 + Electron localization function (ELF): 0.4296861306E+00 + Localized orbital locator (LOL): 0.4646702167E+00 + Local information entropy: 0.1072984984E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.4634953507E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4172421438E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2776408300E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1788211528E-02 + Wavefunction value for orbital 1 : 0.2093866034E-03 + Average local ionization energy (ALIE): 0.1192485092E+01 + Delta-g (under promolecular approximation): 0.4947196530E+00 + Delta-g (under Hirshfeld partition): 0.7351368548E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4078026939E+02 + ESP from electrons: -0.3580836900E+02 + Total ESP: 0.4971900390E+01 a.u. ( 0.1352923E+03 eV, 0.3119917E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.7771561172E-15 -0.2983724379E-15 + Norm of gradient is: 0.8343136282E-15 + + Components of Laplacian in x/y/z are: + -0.9384778646E+00 0.1982050878E+01 -0.8201328859E+00 + Total: 0.2234401278E+00 + + Hessian matrix: + -0.9384778646E+00 0.2195325954E+00 -0.4047600916E-01 + 0.2195325954E+00 0.1982050878E+01 -0.5882354085E+00 + -0.4047600916E-01 -0.5882354085E+00 -0.8201328859E+00 + Eigenvalues of Hessian: -0.9555714521E+00 -0.9378188173E+00 0.2116830397E+01 + Eigenvectors(columns) of Hessian: + -0.9749652544E+00 0.2100813490E+00 -0.7285999954E-01 + 0.1113954229E+00 0.1778811160E+00 -0.9777266327E+00 + 0.1924417119E+00 0.9613657657E+00 0.1968300082E+00 + Determinant of Hessian: 0.1897003676E+01 + Ellipticity of electron density: 0.018930 + eta index: 0.451416 + + ---------------- CP 9, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 44(H ) + Position (Bohr): -0.343963519486 -6.502020584386 1.108261991557 + Position (Angstrom): -0.182017655894 -3.440721118079 0.586466989642 + Density of all electrons: 0.4870920175E-02 + Density of Alpha electrons: 0.2435460087E-02 + Density of Beta electrons: 0.2435460087E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3541067351E-02 + G(r) in X,Y,Z: 0.2681226956E-02 0.6200809137E-03 0.2397594812E-03 + Hamiltonian kinetic energy K(r): -0.1362935330E-02 + Potential energy density V(r): -0.2178132021E-02 + Energy density E(r) or H(r): 0.1362935330E-02 + Laplacian of electron density: 0.1961601073E-01 + Electron localization function (ELF): 0.1264530362E-01 + Localized orbital locator (LOL): 0.1019217630E+00 + Local information entropy: 0.1931579857E-03 + Reduced density gradient (RDG): 0.1458027792E-14 + Reduced density gradient with promolecular approximation: 0.1344202296E+00 + Sign(lambda2)*rho: -0.4870920175E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1084276487E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2354395476E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2363436410E-03 + Wavefunction value for orbital 1 : -0.6795098499E-05 + Average local ionization energy (ALIE): 0.3943938110E+00 + Delta-g (under promolecular approximation): 0.1526062390E-01 + Delta-g (under Hirshfeld partition): 0.9378151869E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3987198026E+02 + ESP from electrons: -0.3588656125E+02 + Total ESP: 0.3985419013E+01 a.u. ( 0.1084488E+03 eV, 0.2500890E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-17 -0.1734723476E-17 -0.2236166981E-17 + Norm of gradient is: 0.7094188110E-17 + + Components of Laplacian in x/y/z are: + 0.2070642940E-01 0.1315228328E-02 -0.2405647004E-02 + Total: 0.1961601073E-01 + + Hessian matrix: + 0.2070642940E-01 0.1038995827E-01 0.1535351456E-02 + 0.1038995827E-01 0.1315228328E-02 0.1848560165E-02 + 0.1535351456E-02 0.1848560165E-02 -0.2405647004E-02 + Eigenvalues of Hessian: -0.4010939613E-02 -0.1760775767E-02 0.2538772611E-01 + Eigenvectors(columns) of Hessian: + -0.2785542673E+00 -0.2973370935E+00 -0.9132350042E+00 + 0.7511168996E+00 0.5251281252E+00 -0.4000798112E+00 + -0.5985239539E+00 0.7973901837E+00 -0.7705823565E-01 + Determinant of Hessian: 0.1792973952E-06 + Ellipticity of electron density: 1.277939 + eta index: 0.157987 + + ---------------- CP 10, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 4(C ) + Position (Bohr): 3.128603204990 -6.672778436249 0.549971913671 + Position (Angstrom): 1.655585518039 -3.531082281868 0.291032603351 + Density of all electrons: 0.3176730632E+00 + Density of Alpha electrons: 0.1588365316E+00 + Density of Beta electrons: 0.1588365316E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1048007409E+00 + G(r) in X,Y,Z: 0.4929222604E-01 0.1043262244E-01 0.4507589237E-01 + Hamiltonian kinetic energy K(r): 0.3106112960E+00 + Potential energy density V(r): -0.4154120369E+00 + Energy density E(r) or H(r): -0.3106112960E+00 + Laplacian of electron density: -0.8232422207E+00 + Electron localization function (ELF): 0.9425806478E+00 + Localized orbital locator (LOL): 0.8020593644E+00 + Local information entropy: 0.7788898531E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3176730632E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2238403376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3537897269E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8864524493E-02 + Wavefunction value for orbital 1 : -0.1204506887E-05 + Average local ionization energy (ALIE): 0.5529073719E+00 + Delta-g (under promolecular approximation): 0.3968931279E+00 + Delta-g (under Hirshfeld partition): 0.5686920424E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4463628252E+02 + ESP from electrons: -0.3999634204E+02 + Total ESP: 0.4639940479E+01 a.u. ( 0.1262592E+03 eV, 0.2911609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1222980051E-15 0.4510281038E-16 0.8153200337E-16 + Norm of gradient is: 0.1537482784E-15 + + Components of Laplacian in x/y/z are: + -0.4433529591E+00 0.2177610731E+00 -0.5976503347E+00 + Total: -0.8232422207E+00 + + Hessian matrix: + -0.4433529591E+00 -0.3141589190E+00 -0.1440570134E-02 + -0.3141589190E+00 0.2177610731E+00 0.1388143474E+00 + -0.1440570134E-02 0.1388143474E+00 -0.5976503347E+00 + Eigenvalues of Hessian: -0.6468205546E+00 -0.5371892129E+00 0.3607675468E+00 + Eigenvectors(columns) of Hessian: + 0.4587015044E+00 0.8120373333E+00 0.3608161570E+00 + 0.3009156496E+00 0.2401086293E+00 -0.9229288261E+00 + -0.8360877357E+00 0.5319240692E+00 -0.1342165522E+00 + Determinant of Hessian: 0.1253541046E+00 + Ellipticity of electron density: 0.204083 + eta index: 1.792901 + + ---------------- CP 11, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 40(C ) + Position (Bohr): -4.501417858848 -5.565536059643 1.185475056723 + Position (Angstrom): -2.382047747654 -2.945154849222 0.627326384112 + Density of all electrons: 0.2468172199E+00 + Density of Alpha electrons: 0.1234086100E+00 + Density of Beta electrons: 0.1234086100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5652148464E-01 + G(r) in X,Y,Z: 0.2370928515E-01 0.8483702401E-02 0.2432849709E-01 + Hamiltonian kinetic energy K(r): 0.1972497731E+00 + Potential energy density V(r): -0.2537712577E+00 + Energy density E(r) or H(r): -0.1972497731E+00 + Laplacian of electron density: -0.5629131538E+00 + Electron localization function (ELF): 0.9605210460E+00 + Localized orbital locator (LOL): 0.8314629308E+00 + Local information entropy: 0.6277302428E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2468172199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1756122741E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2208675984E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6173905214E-02 + Wavefunction value for orbital 1 : -0.1667266286E-05 + Average local ionization energy (ALIE): 0.4324294965E+00 + Delta-g (under promolecular approximation): 0.3210307929E+00 + Delta-g (under Hirshfeld partition): 0.4669215636E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4190147563E+02 + ESP from electrons: -0.3772089345E+02 + Total ESP: 0.4180582186E+01 a.u. ( 0.1137594E+03 eV, 0.2623357E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2255140519E-16 0.6245004514E-16 -0.8326672685E-16 + Norm of gradient is: 0.1064984592E-15 + + Components of Laplacian in x/y/z are: + -0.4221913733E+00 0.2106078640E+00 -0.3513296444E+00 + Total: -0.5629131538E+00 + + Hessian matrix: + -0.4221913733E+00 -0.1458019011E+00 0.4596629872E-01 + -0.1458019011E+00 0.2106078640E+00 -0.2409938512E+00 + 0.4596629872E-01 -0.2409938512E+00 -0.3513296444E+00 + Eigenvalues of Hessian: -0.4565315753E+00 -0.4371519920E+00 0.3307704135E+00 + Eigenvectors(columns) of Hessian: + -0.8907651098E+00 -0.4086948203E+00 -0.1987613216E+00 + -0.3135214492E+00 0.2360108804E+00 0.9197843036E+00 + -0.3290012462E+00 0.8816277039E+00 -0.3383648502E+00 + Determinant of Hessian: 0.6601307115E-01 + Ellipticity of electron density: 0.044331 + eta index: 1.380207 + + ---------------- CP 12, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 6(C ) + Position (Bohr): 5.367569600470 -7.280437796148 -2.556426882277 + Position (Angstrom): 2.840395510504 -3.852641767118 -1.352802847441 + Density of all electrons: 0.3238239820E+00 + Density of Alpha electrons: 0.1619119910E+00 + Density of Beta electrons: 0.1619119910E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1111174314E+00 + G(r) in X,Y,Z: 0.5642404831E-01 0.2002554000E-01 0.3466784312E-01 + Hamiltonian kinetic energy K(r): 0.3238704911E+00 + Potential energy density V(r): -0.4349879225E+00 + Energy density E(r) or H(r): -0.3238704911E+00 + Laplacian of electron density: -0.8510122385E+00 + Electron localization function (ELF): 0.9396372646E+00 + Localized orbital locator (LOL): 0.7978081202E+00 + Local information entropy: 0.7917210129E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3238239820E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299937746E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1551795222E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7204775650E-02 + Wavefunction value for orbital 1 : -0.2573934074E-06 + Average local ionization energy (ALIE): 0.5632936193E+00 + Delta-g (under promolecular approximation): 0.4075001561E+00 + Delta-g (under Hirshfeld partition): 0.5755957690E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4120453761E+02 + ESP from electrons: -0.3719396528E+02 + Total ESP: 0.4010572324E+01 a.u. ( 0.1091332E+03 eV, 0.2516674E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3191891196E-15 0.1387778781E-16 -0.1075528555E-15 + Norm of gradient is: 0.3371081485E-15 + + Components of Laplacian in x/y/z are: + -0.5448509910E+00 -0.5306858660E-01 -0.2530926609E+00 + Total: -0.8510122385E+00 + + Hessian matrix: + -0.5448509910E+00 0.1707568677E+00 -0.7085094373E-01 + 0.1707568677E+00 -0.5306858660E-01 -0.4589723658E+00 + -0.7085094373E-01 -0.4589723658E+00 -0.2530926609E+00 + Eigenvalues of Hessian: -0.6567428091E+00 -0.5461448164E+00 0.3518753869E+00 + Eigenvectors(columns) of Hessian: + 0.5440457784E+00 -0.8161620812E+00 -0.1946629094E+00 + -0.5999019763E+00 -0.2161598215E+00 -0.7703197715E+00 + -0.5866274881E+00 -0.5358678837E+00 0.6072180838E+00 + Determinant of Hessian: 0.1262094959E+00 + Ellipticity of electron density: 0.202507 + eta index: 1.866407 + + ---------------- CP 13, Type (3,+1) ---------------- + Position (Bohr): -3.734895901188 -4.289536527751 4.409206191975 + Position (Angstrom): -1.976421796003 -2.269924975822 2.333251434966 + Density of all electrons: 0.3329167115E-02 + Density of Alpha electrons: 0.1664583558E-02 + Density of Beta electrons: 0.1664583558E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2798525142E-02 + G(r) in X,Y,Z: 0.1675893139E-03 0.1363471653E-02 0.1267464175E-02 + Hamiltonian kinetic energy K(r): -0.1004657723E-02 + Potential energy density V(r): -0.1793867419E-02 + Energy density E(r) or H(r): 0.1004657723E-02 + Laplacian of electron density: 0.1521273146E-01 + Electron localization function (ELF): 0.5725396187E-02 + Localized orbital locator (LOL): 0.7076587067E-01 + Local information entropy: 0.1366096464E-03 + Reduced density gradient (RDG): 0.1338138747E-14 + Reduced density gradient with promolecular approximation: 0.2218923028E+00 + Sign(lambda2)*rho: 0.3329167115E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8783827490E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4991118326E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1682176530E-03 + Wavefunction value for orbital 1 : -0.5618400530E-04 + Average local ionization energy (ALIE): 0.3945833512E+00 + Delta-g (under promolecular approximation): 0.1154712964E-01 + Delta-g (under Hirshfeld partition): 0.6392398679E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3879345934E+02 + ESP from electrons: -0.3528388601E+02 + Total ESP: 0.3509573323E+01 a.u. ( 0.9550035E+02 eV, 0.2202292E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4065758147E-19 0.3252606517E-18 0.4065758147E-17 + Norm of gradient is: 0.4078950458E-17 + + Components of Laplacian in x/y/z are: + -0.1758923984E-02 0.9004212842E-02 0.7967442605E-02 + Total: 0.1521273146E-01 + + Hessian matrix: + -0.1758923984E-02 0.2061270380E-02 -0.1705210555E-03 + 0.2061270380E-02 0.9004212842E-02 0.7366869878E-03 + -0.1705210555E-03 0.7366869878E-03 0.7967442605E-02 + Eigenvalues of Hessian: -0.2149209592E-02 0.7692677771E-02 0.9669263283E-02 + Eigenvectors(columns) of Hessian: + 0.9825522821E+00 0.9681635818E-01 0.1588005219E+00 + -0.1835628227E+00 0.3674126464E+00 0.9117634767E+00 + 0.2992829933E-01 -0.9250051568E+00 0.3787740182E+00 + Determinant of Hessian: -0.1598636399E-06 + Ellipticity of electron density: -1.279384 + eta index: 0.222272 + + ---------------- CP 14, Type (3,+1) ---------------- + Position (Bohr): -0.939057019953 -5.293477202864 1.495099049371 + Position (Angstrom): -0.496927574697 -2.801187502190 0.791172344970 + Density of all electrons: 0.3489729167E-02 + Density of Alpha electrons: 0.1744864584E-02 + Density of Beta electrons: 0.1744864584E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2827136039E-02 + G(r) in X,Y,Z: 0.1601074149E-02 0.1057385874E-02 0.1686760168E-03 + Hamiltonian kinetic energy K(r): -0.1170817927E-02 + Potential energy density V(r): -0.1656318112E-02 + Energy density E(r) or H(r): 0.1170817927E-02 + Laplacian of electron density: 0.1599181586E-01 + Electron localization function (ELF): 0.6558805682E-02 + Localized orbital locator (LOL): 0.7539314536E-01 + Local information entropy: 0.1426026239E-03 + Reduced density gradient (RDG): 0.9343261434E-15 + Reduced density gradient with promolecular approximation: 0.1743632989E+00 + Sign(lambda2)*rho: 0.3489729167E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8583736849E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1505355412E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2280563712E-03 + Wavefunction value for orbital 1 : 0.1120588394E-04 + Average local ionization energy (ALIE): 0.3971643980E+00 + Delta-g (under promolecular approximation): 0.1196817600E-01 + Delta-g (under Hirshfeld partition): 0.6652763064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4282170102E+02 + ESP from electrons: -0.3826247505E+02 + Total ESP: 0.4559225965E+01 a.u. ( 0.1240628E+03 eV, 0.2860960E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9215718466E-18 0.2913793339E-17 -0.5421010862E-19 + Norm of gradient is: 0.3056538078E-17 + + Components of Laplacian in x/y/z are: + 0.1153153850E-01 0.6122100066E-02 -0.1661822701E-02 + Total: 0.1599181586E-01 + + Hessian matrix: + 0.1153153850E-01 0.8320066445E-03 0.2027906240E-02 + 0.8320066445E-03 0.6122100066E-02 0.9450246680E-03 + 0.2027906240E-02 0.9450246680E-03 -0.1661822701E-02 + Eigenvalues of Hessian: -0.2047645598E-02 0.6044026826E-02 0.1199543464E-01 + Eigenvectors(columns) of Hessian: + -0.1409964243E+00 -0.1761760590E+00 -0.9742083989E+00 + -0.9957829509E-01 0.9815721634E+00 -0.1630958345E+00 + 0.9849894271E+00 0.7401408194E-01 -0.1559414768E+00 + Determinant of Hessian: -0.1484557980E-06 + Ellipticity of electron density: -1.338788 + eta index: 0.170702 + + ---------------- CP 15, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 14(H ) + Position (Bohr): 1.883996603312 -5.218800822774 1.813565850319 + Position (Angstrom): 0.996968067891 -2.761670463654 0.959697718461 + Density of all electrons: 0.2885011587E+00 + Density of Alpha electrons: 0.1442505794E+00 + Density of Beta electrons: 0.1442505794E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3225761504E-01 + G(r) in X,Y,Z: 0.1127768553E-01 0.1387757274E-01 0.7102356774E-02 + Hamiltonian kinetic energy K(r): 0.3187402223E+00 + Potential energy density V(r): -0.3509978374E+00 + Energy density E(r) or H(r): -0.3187402223E+00 + Laplacian of electron density: -0.1145930429E+01 + Electron localization function (ELF): 0.9921030124E+00 + Localized orbital locator (LOL): 0.9181131893E+00 + Local information entropy: 0.7174330832E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2885011587E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1793932479E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2569016842E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1562192762E-01 + Wavefunction value for orbital 1 : 0.1435408857E-04 + Average local ionization energy (ALIE): 0.4586991815E+00 + Delta-g (under promolecular approximation): 0.3111673862E+00 + Delta-g (under Hirshfeld partition): 0.5430826329E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4573447399E+02 + ESP from electrons: -0.4037248823E+02 + Total ESP: 0.5361985760E+01 a.u. ( 0.1459071E+03 eV, 0.3364700E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5052382124E-16 0.1908195824E-15 -0.1066854938E-15 + Norm of gradient is: 0.2243804004E-15 + + Components of Laplacian in x/y/z are: + -0.3915712435E+00 -0.7200524525E+00 -0.3430673311E-01 + Total: -0.1145930429E+01 + + Hessian matrix: + -0.3915712435E+00 -0.1132120573E+00 -0.5002367750E+00 + -0.1132120573E+00 -0.7200524525E+00 0.1667023763E+00 + -0.5002367750E+00 0.1667023763E+00 -0.3430673311E-01 + Eigenvalues of Hessian: -0.7585926145E+00 -0.7433003500E+00 0.3559625353E+00 + Eigenvectors(columns) of Hessian: + 0.8543702186E-01 -0.8201407344E+00 -0.5657470204E+00 + -0.9564410052E+00 -0.2265968556E+00 0.1840501793E+00 + 0.2791435451E+00 -0.5253789497E+00 0.8037759890E+00 + Determinant of Hessian: 0.2007138026E+00 + Ellipticity of electron density: 0.020573 + eta index: 2.131102 + + ---------------- CP 16, Type (3,+1) ---------------- + Position (Bohr): 4.121202840862 -5.872480766535 -1.285634343594 + Position (Angstrom): 2.180846624893 -3.107582993117 -0.680328396184 + Density of all electrons: 0.2248463590E-01 + Density of Alpha electrons: 0.1124231795E-01 + Density of Beta electrons: 0.1124231795E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3571761072E-01 + G(r) in X,Y,Z: 0.7827645445E-02 0.1448802995E-01 0.1340193532E-01 + Hamiltonian kinetic energy K(r): -0.9905848418E-02 + Potential energy density V(r): -0.2581176230E-01 + Energy density E(r) or H(r): 0.9905848418E-02 + Laplacian of electron density: 0.1824938365E+00 + Electron localization function (ELF): 0.2030057227E-01 + Localized orbital locator (LOL): 0.1258657136E+00 + Local information entropy: 0.7670294572E-03 + Reduced density gradient (RDG): 0.9883769962E-15 + Reduced density gradient with promolecular approximation: 0.6285399005E-02 + Sign(lambda2)*rho: 0.2248463590E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5785916454E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4124805839E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1992490356E-02 + Wavefunction value for orbital 1 : 0.2019502492E-05 + Average local ionization energy (ALIE): 0.6763645115E+00 + Delta-g (under promolecular approximation): 0.9505610376E-01 + Delta-g (under Hirshfeld partition): 0.4658990474E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4408562529E+02 + ESP from electrons: -0.4001996819E+02 + Total ESP: 0.4065657100E+01 a.u. ( 0.1106322E+03 eV, 0.2551240E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1767249541E-16 -0.7372574773E-17 0.3382710778E-16 + Norm of gradient is: 0.3887087822E-16 + + Components of Laplacian in x/y/z are: + 0.2481467318E-01 0.8530069546E-01 0.7237846790E-01 + Total: 0.1824938365E+00 + + Hessian matrix: + 0.2481467318E-01 -0.2077842773E-01 -0.5778023874E-01 + -0.2077842773E-01 0.8530069546E-01 -0.1405666085E-01 + -0.5778023874E-01 -0.1405666085E-01 0.7237846790E-01 + Eigenvalues of Hessian: -0.1987028411E-01 0.9128382981E-01 0.1110802908E+00 + Eigenvectors(columns) of Hessian: + 0.8080600503E+00 -0.1959345993E+00 -0.5555615068E+00 + 0.2320192210E+00 0.9726952050E+00 -0.5578467538E-02 + 0.5414850286E+00 -0.1243932113E+00 0.8314567294E+00 + Determinant of Hessian: -0.2014813897E-03 + Ellipticity of electron density: -1.217676 + eta index: 0.178882 + + ---------------- CP 17, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 45(H ) + Position (Bohr): -5.976936654704 -3.837341452433 1.107270453530 + Position (Angstrom): -3.162858668680 -2.030633647081 0.585942290314 + Density of all electrons: 0.2789510629E+00 + Density of Alpha electrons: 0.1394755315E+00 + Density of Beta electrons: 0.1394755315E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4004326753E-01 + G(r) in X,Y,Z: 0.6400263793E-02 0.1545853051E-01 0.1818447322E-01 + Hamiltonian kinetic energy K(r): 0.2958685555E+00 + Potential energy density V(r): -0.3359118230E+00 + Energy density E(r) or H(r): -0.2958685555E+00 + Laplacian of electron density: -0.1023301152E+01 + Electron localization function (ELF): 0.9864649361E+00 + Localized orbital locator (LOL): 0.8951698229E+00 + Local information entropy: 0.6970865557E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789510629E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1781541332E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3108775932E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1132800203E-01 + Wavefunction value for orbital 1 : -0.7242203889E-05 + Average local ionization energy (ALIE): 0.4168877626E+00 + Delta-g (under promolecular approximation): 0.2799541546E+00 + Delta-g (under Hirshfeld partition): 0.5050904199E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4026228322E+02 + ESP from electrons: -0.3586978525E+02 + Total ESP: 0.4392497970E+01 a.u. ( 0.1195259E+03 eV, 0.2756336E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.1387778781E-16 0.9107298249E-16 + Norm of gradient is: 0.1075563529E-15 + + Components of Laplacian in x/y/z are: + 0.1728728035E+00 -0.6142889781E+00 -0.5818849774E+00 + Total: -0.1023301152E+01 + + Hessian matrix: + 0.1728728035E+00 -0.2834591747E+00 -0.3012717288E+00 + -0.2834591747E+00 -0.6142889781E+00 0.8455770500E-01 + -0.3012717288E+00 0.8455770500E-01 -0.5818849774E+00 + Eigenvalues of Hessian: -0.7107908226E+00 -0.6798478798E+00 0.3673375505E+00 + Eigenvectors(columns) of Hessian: + 0.3981963494E+00 0.1498556749E+00 0.9049767643E+00 + 0.8329332919E+00 -0.4723526751E+00 -0.2882795200E+00 + 0.3842678735E+00 0.8685771279E+00 -0.3129088915E+00 + Determinant of Hessian: 0.1775083900E+00 + Ellipticity of electron density: 0.045515 + eta index: 1.934980 + + ---------------- CP 18, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 46(H ) + Position (Bohr): -4.819877246082 -4.233679076701 -0.644711051502 + Position (Angstrom): -2.550569197977 -2.240366485667 -0.341166396072 + Density of all electrons: 0.2839477501E+00 + Density of Alpha electrons: 0.1419738750E+00 + Density of Beta electrons: 0.1419738750E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3712729337E-01 + G(r) in X,Y,Z: 0.1653472786E-01 0.1701715458E-01 0.3575410932E-02 + Hamiltonian kinetic energy K(r): 0.3071793979E+00 + Potential energy density V(r): -0.3443066913E+00 + Energy density E(r) or H(r): -0.3071793979E+00 + Laplacian of electron density: -0.1080208418E+01 + Electron localization function (ELF): 0.9890043706E+00 + Localized orbital locator (LOL): 0.9046392995E+00 + Local information entropy: 0.7077465471E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2839477501E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1783280888E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681095135E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1333223440E-01 + Wavefunction value for orbital 1 : 0.4486802637E-05 + Average local ionization energy (ALIE): 0.4095047191E+00 + Delta-g (under promolecular approximation): 0.2932914128E+00 + Delta-g (under Hirshfeld partition): 0.5240260773E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4240627307E+02 + ESP from electrons: -0.3755047185E+02 + Total ESP: 0.4855801216E+01 a.u. ( 0.1321331E+03 eV, 0.3047064E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.1387778781E-15 0.5898059818E-16 + Norm of gradient is: 0.1541685167E-15 + + Components of Laplacian in x/y/z are: + -0.7225516008E+00 -0.7203274776E+00 0.3626706603E+00 + Total: -0.1080208418E+01 + + Hessian matrix: + -0.7225516008E+00 -0.1419347701E-01 0.1991327533E-01 + -0.1419347701E-01 -0.7203274776E+00 0.6190454981E-02 + 0.1991327533E-01 0.6190454981E-02 0.3626706603E+00 + Eigenvalues of Hessian: -0.7359998330E+00 -0.7072769747E+00 0.3630683896E+00 + Eigenvectors(columns) of Hessian: + -0.7377188757E+00 -0.6748608341E+00 0.1826787015E-01 + -0.6748895638E+00 0.7378984460E+00 0.5473571394E-02 + 0.1717373195E-01 0.8290837982E-02 0.9998181459E+00 + Determinant of Hessian: 0.1889973325E+00 + Ellipticity of electron density: 0.040610 + eta index: 2.027166 + + ---------------- CP 19, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 3(C ) + Position (Bohr): 2.810957809857 -4.811593131533 0.199803712856 + Position (Angstrom): 1.487494813786 -2.546185433345 0.105731571497 + Density of all electrons: 0.3406945830E+00 + Density of Alpha electrons: 0.1703472915E+00 + Density of Beta electrons: 0.1703472915E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3586834832E+00 + G(r) in X,Y,Z: 0.1142107441E+00 0.1247988548E+00 0.1196738843E+00 + Hamiltonian kinetic energy K(r): 0.5745913684E+00 + Potential energy density V(r): -0.9332748516E+00 + Energy density E(r) or H(r): -0.5745913684E+00 + Laplacian of electron density: -0.8636315406E+00 + Electron localization function (ELF): 0.6389543059E+00 + Localized orbital locator (LOL): 0.5708799161E+00 + Local information entropy: 0.8266990742E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3406945830E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3138620948E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1371790885E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1232504399E-01 + Wavefunction value for orbital 1 : 0.2906327602E-05 + Average local ionization energy (ALIE): 0.8448693132E+00 + Delta-g (under promolecular approximation): 0.3150246259E+00 + Delta-g (under Hirshfeld partition): 0.4435699098E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5159037310E+02 + ESP from electrons: -0.4490304452E+02 + Total ESP: 0.6687328577E+01 a.u. ( 0.1819715E+03 eV, 0.4196366E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2369632268E-14 -0.8923417560E-14 0.7573802696E-14 + Norm of gradient is: 0.1194173460E-13 + + Components of Laplacian in x/y/z are: + -0.6567593188E+00 0.3080660963E-01 -0.2376788315E+00 + Total: -0.8636315406E+00 + + Hessian matrix: + -0.6567593188E+00 0.1863252876E+00 -0.1176442753E+00 + 0.1863252876E+00 0.3080660963E-01 -0.5933567359E+00 + -0.1176442753E+00 -0.5933567359E+00 -0.2376788315E+00 + Eigenvalues of Hessian: -0.7294097572E+00 -0.6790691207E+00 0.5448473373E+00 + Eigenvectors(columns) of Hessian: + 0.5822889822E+00 -0.7929473590E+00 -0.1793711991E+00 + -0.5840881126E+00 -0.2545692942E+00 -0.7707370181E+00 + -0.5654914835E+00 -0.5535602590E+00 0.6113840215E+00 + Determinant of Hessian: 0.2698735883E+00 + Ellipticity of electron density: 0.074132 + eta index: 1.338742 + + ---------------- CP 20, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 17(H ) + Position (Bohr): 6.351018043761 -6.466874777748 -4.384955876810 + Position (Angstrom): 3.360814014792 -3.422122758148 -2.320418720823 + Density of all electrons: 0.2851595032E+00 + Density of Alpha electrons: 0.1425797516E+00 + Density of Beta electrons: 0.1425797516E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4198088841E-01 + G(r) in X,Y,Z: 0.1433322468E-01 0.1919667765E-01 0.8450986078E-02 + Hamiltonian kinetic energy K(r): 0.3107929080E+00 + Potential energy density V(r): -0.3527737964E+00 + Energy density E(r) or H(r): -0.3107929080E+00 + Laplacian of electron density: -0.1075248078E+01 + Electron localization function (ELF): 0.9861801590E+00 + Localized orbital locator (LOL): 0.8941740847E+00 + Local information entropy: 0.7103268941E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2851595032E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1852106259E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4946315019E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8497959600E-02 + Wavefunction value for orbital 1 : 0.1658642859E-06 + Average local ionization energy (ALIE): 0.4889517144E+00 + Delta-g (under promolecular approximation): 0.2885945320E+00 + Delta-g (under Hirshfeld partition): 0.5125522880E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781374938E+02 + ESP from electrons: -0.3403246394E+02 + Total ESP: 0.3781285437E+01 a.u. ( 0.1028940E+03 eV, 0.2372794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2055647319E-15 -0.1020017404E-14 0.1179611964E-14 + Norm of gradient is: 0.1572951604E-14 + + Components of Laplacian in x/y/z are: + -0.3698855574E+00 -0.6971385379E+00 -0.8223983063E-02 + Total: -0.1075248078E+01 + + Hessian matrix: + -0.3698855574E+00 -0.8869092827E-01 -0.4935328113E+00 + -0.8869092827E-01 -0.6971385379E+00 0.1294368796E+00 + -0.4935328113E+00 0.1294368796E+00 -0.8223983063E-02 + Eigenvalues of Hessian: -0.7207545952E+00 -0.7143474509E+00 0.3598539677E+00 + Eigenvectors(columns) of Hessian: + 0.1028634259E+00 -0.8177335284E+00 -0.5663311683E+00 + -0.9637157937E+00 -0.2229172453E+00 0.1468324580E+00 + 0.2463148079E+00 -0.5306786017E+00 0.8109927479E+00 + Determinant of Hessian: 0.1852777273E+00 + Ellipticity of electron density: 0.008969 + eta index: 2.002909 + + ---------------- CP 21, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 41(O ) + Position (Bohr): -0.281972394674 -3.936941890781 1.704168854028 + Position (Angstrom): -0.149213365365 -2.083339929251 0.901807321083 + Density of all electrons: 0.6042412920E-02 + Density of Alpha electrons: 0.3021206460E-02 + Density of Beta electrons: 0.3021206460E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4892469231E-02 + G(r) in X,Y,Z: 0.3163297444E-02 0.1385750708E-02 0.3434210784E-03 + Hamiltonian kinetic energy K(r): -0.1160940987E-02 + Potential energy density V(r): -0.3731528244E-02 + Energy density E(r) or H(r): 0.1160940987E-02 + Laplacian of electron density: 0.2421364087E-01 + Electron localization function (ELF): 0.1359556026E-01 + Localized orbital locator (LOL): 0.1052581148E+00 + Local information entropy: 0.2348955780E-03 + Reduced density gradient (RDG): 0.2920959976E-15 + Reduced density gradient with promolecular approximation: 0.5511455535E+00 + Sign(lambda2)*rho: -0.6042412920E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1020981701E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2172974428E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4481893349E-03 + Wavefunction value for orbital 1 : 0.1259435668E-04 + Average local ionization energy (ALIE): 0.3833658805E+00 + Delta-g (under promolecular approximation): 0.1139963482E-01 + Delta-g (under Hirshfeld partition): 0.1030989912E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4712863131E+02 + ESP from electrons: -0.4141267255E+02 + Total ESP: 0.5715958759E+01 a.u. ( 0.1555391E+03 eV, 0.3586821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2168404345E-18 0.1301042607E-17 -0.1192622390E-17 + Norm of gradient is: 0.1778223778E-17 + + Components of Laplacian in x/y/z are: + 0.2221482577E-01 0.5460889117E-02 -0.3462074012E-02 + Total: 0.2421364087E-01 + + Hessian matrix: + 0.2221482577E-01 -0.1650506073E-01 0.4362260666E-02 + -0.1650506073E-01 0.5460889117E-02 -0.3110063748E-02 + 0.4362260666E-02 -0.3110063748E-02 -0.3462074012E-02 + Eigenvalues of Hessian: -0.4879861439E-02 -0.4034347475E-02 0.3312784979E-01 + Eigenvectors(columns) of Hessian: + 0.3939927997E+00 -0.3672834776E+00 -0.8425393290E+00 + 0.7766739982E+00 -0.3571344908E+00 0.5188761471E+00 + 0.4914744900E+00 0.8588118551E+00 -0.1445511092E+00 + Determinant of Hessian: 0.6521898563E-06 + Ellipticity of electron density: 0.209579 + eta index: 0.147304 + + ---------------- CP 22, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 37(C ) + Position (Bohr): -3.591078942511 -1.901394912227 7.493131169786 + Position (Angstrom): -1.900317138931 -1.006174856477 3.965194253358 + Density of all electrons: 0.2183720030E+00 + Density of Alpha electrons: 0.1091860015E+00 + Density of Beta electrons: 0.1091860015E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3230585944E+00 + G(r) in X,Y,Z: 0.6146122670E-01 0.1900711146E+00 0.7152625305E-01 + Hamiltonian kinetic energy K(r): 0.2454045008E+00 + Potential energy density V(r): -0.5684630952E+00 + Energy density E(r) or H(r): -0.2454045008E+00 + Laplacian of electron density: 0.3106163742E+00 + Electron localization function (ELF): 0.3312391824E+00 + Localized orbital locator (LOL): 0.4130764414E+00 + Local information entropy: 0.5650736445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2183720030E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2860980120E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1638168958E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2899828196E-02 + Wavefunction value for orbital 1 : -0.4921239696E-03 + Average local ionization energy (ALIE): 0.1096218117E+01 + Delta-g (under promolecular approximation): 0.1405322131E+00 + Delta-g (under Hirshfeld partition): 0.1803455885E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4490340409E+02 + ESP from electrons: -0.4021777817E+02 + Total ESP: 0.4685625926E+01 a.u. ( 0.1275024E+03 eV, 0.2940277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.8326672685E-16 0.1387778781E-16 + Norm of gradient is: 0.9030981079E-16 + + Components of Laplacian in x/y/z are: + -0.2025528653E+00 0.6607731320E+00 -0.1476038925E+00 + Total: 0.3106163742E+00 + + Hessian matrix: + -0.2025528653E+00 0.4795343032E-01 -0.4821667424E-02 + 0.4795343032E-01 0.6607731320E+00 -0.1884405958E+00 + -0.4821667424E-02 -0.1884405958E+00 -0.1476038925E+00 + Eigenvalues of Hessian: -0.2069052232E+00 -0.1875445380E+00 0.7050661355E+00 + Eigenvectors(columns) of Hessian: + -0.9502900139E+00 0.3068806275E+00 -0.5266089492E-01 + 0.1153310644E+00 0.1898212416E+00 -0.9750213545E+00 + 0.2892190087E+00 0.9326264937E+00 0.2157780997E+00 + Determinant of Hessian: 0.2735934719E-01 + Ellipticity of electron density: 0.103232 + eta index: 0.293455 + + ---------------- CP 23, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 41(O ) + Position (Bohr): -4.175039970014 -3.620615125425 0.935808348006 + Position (Angstrom): -2.209336006741 -1.915947013826 0.495208451538 + Density of all electrons: 0.2455197268E+00 + Density of Alpha electrons: 0.1227598634E+00 + Density of Beta electrons: 0.1227598634E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2609576185E+00 + G(r) in X,Y,Z: 0.8706115496E-01 0.8560220211E-01 0.8829426143E-01 + Hamiltonian kinetic energy K(r): 0.3418173255E+00 + Potential energy density V(r): -0.6027749440E+00 + Energy density E(r) or H(r): -0.3418173255E+00 + Laplacian of electron density: -0.3234388278E+00 + Electron localization function (ELF): 0.5287038449E+00 + Localized orbital locator (LOL): 0.5143733387E+00 + Local information entropy: 0.6248991969E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2455197268E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2667981087E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5386898283E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4592085413E-02 + Wavefunction value for orbital 1 : -0.8941092105E-05 + Average local ionization energy (ALIE): 0.7727623699E+00 + Delta-g (under promolecular approximation): 0.2424989872E+00 + Delta-g (under Hirshfeld partition): 0.2881796445E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4824897819E+02 + ESP from electrons: -0.4216286632E+02 + Total ESP: 0.6086111876E+01 a.u. ( 0.1656115E+03 eV, 0.3819096E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3469446952E-17 -0.6245004514E-16 0.1040834086E-15 + Norm of gradient is: 0.1214306433E-15 + + Components of Laplacian in x/y/z are: + 0.4184978369E-01 0.4229308342E-02 -0.3695179199E+00 + Total: -0.3234388278E+00 + + Hessian matrix: + 0.4184978369E-01 0.4678568254E+00 0.1846699420E+00 + 0.4678568254E+00 0.4229308342E-02 0.1768660173E+00 + 0.1846699420E+00 0.1768660173E+00 -0.3695179199E+00 + Eigenvalues of Hessian: -0.4452199448E+00 -0.4397219835E+00 0.5615031004E+00 + Eigenvectors(columns) of Hessian: + -0.7039272959E+00 -0.1441626081E+00 -0.6954879615E+00 + 0.7073258545E+00 -0.2313757493E+00 -0.6679486494E+00 + 0.6462582883E-01 0.9621239032E+00 -0.2648416454E+00 + Determinant of Hessian: 0.1099271449E+00 + Ellipticity of electron density: 0.012503 + eta index: 0.792907 + + ---------------- CP 24, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 54(O ) + Position (Bohr): 1.738186099547 -3.106369799669 2.839478479873 + Position (Angstrom): 0.919808472189 -1.643820106622 1.502587302398 + Density of all electrons: 0.8642224468E-02 + Density of Alpha electrons: 0.4321112234E-02 + Density of Beta electrons: 0.4321112234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7484390856E-02 + G(r) in X,Y,Z: 0.3425922927E-03 0.5900204704E-02 0.1241593860E-02 + Hamiltonian kinetic energy K(r): -0.1309552384E-02 + Potential energy density V(r): -0.6174838472E-02 + Energy density E(r) or H(r): 0.1309552384E-02 + Laplacian of electron density: 0.3517577296E-01 + Electron localization function (ELF): 0.1907159214E-01 + Localized orbital locator (LOL): 0.1225162713E+00 + Local information entropy: 0.3247565132E-03 + Reduced density gradient (RDG): 0.1280278254E-14 + Reduced density gradient with promolecular approximation: 0.4765495591E+00 + Sign(lambda2)*rho: -0.8642224468E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1329312676E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8419702385E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6147490551E-03 + Wavefunction value for orbital 1 : 0.1054426395E-04 + Average local ionization energy (ALIE): 0.4260877487E+00 + Delta-g (under promolecular approximation): 0.1804250201E-01 + Delta-g (under Hirshfeld partition): 0.1607810076E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4595588787E+02 + ESP from electrons: -0.4042992223E+02 + Total ESP: 0.5525965637E+01 a.u. ( 0.1503692E+03 eV, 0.3467599E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3794707604E-18 -0.1257674520E-16 -0.6722053469E-17 + Norm of gradient is: 0.1426550107E-16 + + Components of Laplacian in x/y/z are: + -0.7465204961E-02 0.4204649343E-01 0.5944844939E-03 + Total: 0.3517577296E-01 + + Hessian matrix: + -0.7465204961E-02 0.9137659908E-03 -0.2319194323E-03 + 0.9137659908E-03 0.4204649343E-01 0.1846481548E-01 + -0.2319194323E-03 0.1846481548E-01 0.5944844939E-03 + Eigenvalues of Hessian: -0.7707064171E-02 -0.6206356567E-02 0.4908919370E-01 + Eigenvectors(columns) of Hessian: + -0.9196149437E+00 -0.3925841436E+00 -0.1363984962E-01 + 0.1514106873E+00 -0.3222069263E+00 -0.9344824773E+00 + -0.3624681490E+00 0.8614292698E+00 -0.3557477394E+00 + Determinant of Hessian: 0.2348073011E-05 + Ellipticity of electron density: 0.241802 + eta index: 0.157001 + + ---------------- CP 25, Type (3,+1) ---------------- + Position (Bohr): 0.123066422953 -3.426380506133 0.847297282559 + Position (Angstrom): 0.065123946454 -1.813162479728 0.448370412790 + Density of all electrons: 0.5139153937E-02 + Density of Alpha electrons: 0.2569576968E-02 + Density of Beta electrons: 0.2569576968E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4325673527E-02 + G(r) in X,Y,Z: 0.2380877470E-02 0.1164493989E-02 0.7803020684E-03 + Hamiltonian kinetic energy K(r): -0.1244166184E-02 + Potential energy density V(r): -0.3081507344E-02 + Energy density E(r) or H(r): 0.1244166184E-02 + Laplacian of electron density: 0.2227935884E-01 + Electron localization function (ELF): 0.1016773902E-01 + Localized orbital locator (LOL): 0.9221801831E-01 + Local information entropy: 0.2027967434E-03 + Reduced density gradient (RDG): 0.9659903147E-15 + Reduced density gradient with promolecular approximation: 0.5176344664E+00 + Sign(lambda2)*rho: 0.5139153937E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1064377130E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2847827371E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5020013691E-03 + Wavefunction value for orbital 1 : 0.1394477137E-04 + Average local ionization energy (ALIE): 0.4224567179E+00 + Delta-g (under promolecular approximation): 0.1042607093E-01 + Delta-g (under Hirshfeld partition): 0.8299314855E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5086642674E+02 + ESP from electrons: -0.4389233019E+02 + Total ESP: 0.6974096546E+01 a.u. ( 0.1897748E+03 eV, 0.4376315E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3686287386E-17 0.8131516294E-19 -0.3144186300E-17 + Norm of gradient is: 0.4845743941E-17 + + Components of Laplacian in x/y/z are: + 0.1604170681E-01 0.5033601022E-02 0.1204051010E-02 + Total: 0.2227935884E-01 + + Hessian matrix: + 0.1604170681E-01 -0.8277291017E-02 -0.3182899373E-02 + -0.8277291017E-02 0.5033601022E-02 -0.2503743789E-02 + -0.3182899373E-02 -0.2503743789E-02 0.1204051010E-02 + Eigenvalues of Hessian: -0.2874172326E-02 0.4535044385E-02 0.2061848678E-01 + Eigenvectors(columns) of Hessian: + -0.3863448549E+00 -0.2579556875E+00 -0.8855487092E+00 + -0.6204761979E+00 -0.6376959423E+00 0.4564571973E+00 + -0.6824565487E+00 0.7258117858E+00 0.8631518207E-01 + Determinant of Hessian: -0.2687516468E-06 + Ellipticity of electron density: -1.633769 + eta index: 0.139398 + + ---------------- CP 26, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 7(C ) + Position (Bohr): 5.130242113356 -5.085798974828 -3.105621376396 + Position (Angstrom): 2.714807212803 -2.691288916713 -1.643424058082 + Density of all electrons: 0.2928390554E+00 + Density of Alpha electrons: 0.1464195277E+00 + Density of Beta electrons: 0.1464195277E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9067696459E-01 + G(r) in X,Y,Z: 0.4248275841E-01 0.9608099591E-02 0.3858610659E-01 + Hamiltonian kinetic energy K(r): 0.2650058419E+00 + Potential energy density V(r): -0.3556828065E+00 + Energy density E(r) or H(r): -0.2650058419E+00 + Laplacian of electron density: -0.6973155091E+00 + Electron localization function (ELF): 0.9435552894E+00 + Localized orbital locator (LOL): 0.8034987701E+00 + Local information entropy: 0.7266369314E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2928390554E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091228050E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1195063133E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7057017163E-02 + Wavefunction value for orbital 1 : -0.5414595272E-06 + Average local ionization energy (ALIE): 0.5539118433E+00 + Delta-g (under promolecular approximation): 0.3710232063E+00 + Delta-g (under Hirshfeld partition): 0.5336476246E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4551695441E+02 + ESP from electrons: -0.4094216719E+02 + Total ESP: 0.4574787222E+01 a.u. ( 0.1244863E+03 eV, 0.2870725E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1283695372E-15 -0.2307182223E-15 0.1249000903E-15 + Norm of gradient is: 0.2920781894E-15 + + Components of Laplacian in x/y/z are: + -0.3816385093E+00 0.2015954669E+00 -0.5172724667E+00 + Total: -0.6973155091E+00 + + Hessian matrix: + -0.3816385093E+00 -0.3041756218E+00 -0.2369808234E-01 + -0.3041756218E+00 0.2015954669E+00 0.1693766277E+00 + -0.2369808234E-01 0.1693766277E+00 -0.5172724667E+00 + Eigenvalues of Hessian: -0.5774625786E+00 -0.4822769102E+00 0.3624239797E+00 + Eigenvectors(columns) of Hessian: + 0.4510760405E+00 0.8089879047E+00 0.3769203839E+00 + 0.3542183830E+00 0.2253610238E+00 -0.9076021960E+00 + -0.8191823624E+00 0.5429097338E+00 -0.1849034292E+00 + Determinant of Hessian: 0.1009339433E+00 + Ellipticity of electron density: 0.197367 + eta index: 1.593334 + + ---------------- CP 27, Type (3,-1) ---------------- + Connected atoms: 47(H ) -- 41(O ) + Position (Bohr): -3.154338777002 -2.125417995995 2.853402519337 + Position (Angstrom): -1.669204196257 -1.124722767123 1.509955586766 + Density of all electrons: 0.3349060043E+00 + Density of Alpha electrons: 0.1674530021E+00 + Density of Beta electrons: 0.1674530021E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7181744718E-01 + G(r) in X,Y,Z: 0.2258626515E-01 0.2375876214E-01 0.2547241989E-01 + Hamiltonian kinetic energy K(r): 0.6030612311E+00 + Potential energy density V(r): -0.6748786783E+00 + Energy density E(r) or H(r): -0.6030612311E+00 + Laplacian of electron density: -0.2124975136E+01 + Electron localization function (ELF): 0.9765718440E+00 + Localized orbital locator (LOL): 0.8659012171E+00 + Local information entropy: 0.8147324178E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3349060043E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2155648955E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1635384267E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3556327665E-01 + Wavefunction value for orbital 1 : 0.2834706072E-04 + Average local ionization energy (ALIE): 0.5814353240E+00 + Delta-g (under promolecular approximation): 0.4910737531E+00 + Delta-g (under Hirshfeld partition): 0.7420509082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4980067653E+02 + ESP from electrons: -0.4268888624E+02 + Total ESP: 0.7111790296E+01 a.u. ( 0.1935217E+03 eV, 0.4462720E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3816391647E-15 0.3044439700E-15 -0.1092875790E-15 + Norm of gradient is: 0.5002782804E-15 + + Components of Laplacian in x/y/z are: + -0.1716533318E+01 -0.1610586228E+01 0.1202144410E+01 + Total: -0.2124975136E+01 + + Hessian matrix: + -0.1716533318E+01 -0.1070378988E+00 -0.3956244347E+00 + -0.1070378988E+00 -0.1610586228E+01 0.6684911545E+00 + -0.3956244347E+00 0.6684911545E+00 0.1202144410E+01 + Eigenvalues of Hessian: -0.1783571677E+01 -0.1748030512E+01 0.1406627054E+01 + Eigenvectors(columns) of Hessian: + -0.7835118494E+00 -0.6076253673E+00 -0.1300022877E+00 + -0.6203856953E+00 0.7531379464E+00 0.2188717039E+00 + 0.3508234345E-01 -0.2521401332E+00 0.9670545912E+00 + Determinant of Hessian: 0.4385494212E+01 + Ellipticity of electron density: 0.020332 + eta index: 1.267978 + + ---------------- CP 28, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 47(H ) + Position (Bohr): -3.307647420493 -1.603213654000 4.466085606142 + Position (Angstrom): -1.750331636627 -0.848384129905 2.363350724712 + Density of all electrons: 0.2643478298E-01 + Density of Alpha electrons: 0.1321739149E-01 + Density of Beta electrons: 0.1321739149E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1280177298E-01 + G(r) in X,Y,Z: 0.1012018362E-02 0.1704022136E-02 0.1008573248E-01 + Hamiltonian kinetic energy K(r): 0.9900467136E-03 + Potential energy density V(r): -0.1379181969E-01 + Energy density E(r) or H(r): -0.9900467136E-03 + Laplacian of electron density: 0.4724690506E-01 + Electron localization function (ELF): 0.2165334508E+00 + Localized orbital locator (LOL): 0.3447469505E+00 + Local information entropy: 0.8862812165E-03 + Reduced density gradient (RDG): 0.9669634859E-15 + Reduced density gradient with promolecular approximation: 0.4433990177E+00 + Sign(lambda2)*rho: -0.2643478298E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3135390681E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3890359499E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6500124135E-03 + Wavefunction value for orbital 1 : 0.5976365883E-04 + Average local ionization energy (ALIE): 0.3528037828E+00 + Delta-g (under promolecular approximation): 0.3966738233E-01 + Delta-g (under Hirshfeld partition): 0.4539420926E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4350805367E+02 + ESP from electrons: -0.3913539961E+02 + Total ESP: 0.4372654061E+01 a.u. ( 0.1189860E+03 eV, 0.2743884E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.8673617380E-18 -0.4163336342E-16 + Norm of gradient is: 0.4511114962E-16 + + Components of Laplacian in x/y/z are: + -0.2590220413E-01 -0.1503917413E-01 0.8818828332E-01 + Total: 0.4724690506E-01 + + Hessian matrix: + -0.2590220413E-01 -0.3500717198E-02 -0.1028084807E-01 + -0.3500717198E-02 -0.1503917413E-01 0.3870010818E-01 + -0.1028084807E-01 0.3870010818E-01 0.8818828332E-01 + Eigenvalues of Hessian: -0.2794093448E-01 -0.2681986481E-01 0.1020077043E+00 + Eigenvectors(columns) of Hessian: + 0.6271359840E-01 0.9944393442E+00 -0.8460139077E-01 + 0.9484915125E+00 -0.3301084223E-01 0.3150779823E+00 + -0.3105331789E+00 0.1000033751E+00 0.9452875064E+00 + Determinant of Hessian: 0.7644172613E-04 + Ellipticity of electron density: 0.041800 + eta index: 0.273910 + + ---------------- CP 29, Type (3,-1) ---------------- + Connected atoms: 46(H ) -- 48(N ) + Position (Bohr): -3.318181464755 -3.381387769863 -2.372190205594 + Position (Angstrom): -1.755906012789 -1.789353349038 -1.255308996728 + Density of all electrons: 0.1009546229E-01 + Density of Alpha electrons: 0.5047731145E-02 + Density of Beta electrons: 0.5047731145E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6957098787E-02 + G(r) in X,Y,Z: 0.3447000847E-02 0.1280348629E-02 0.2229749310E-02 + Hamiltonian kinetic energy K(r): -0.8188824692E-03 + Potential energy density V(r): -0.6138216317E-02 + Energy density E(r) or H(r): 0.8188824692E-03 + Laplacian of electron density: 0.3110392502E-01 + Electron localization function (ELF): 0.3639321784E-01 + Localized orbital locator (LOL): 0.1629126731E+00 + Local information entropy: 0.3736809799E-03 + Reduced density gradient (RDG): 0.2076423197E-14 + Reduced density gradient with promolecular approximation: 0.2687731750E+00 + Sign(lambda2)*rho: -0.1009546229E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1401181111E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1138706766E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4671682428E-03 + Wavefunction value for orbital 1 : 0.1760196388E-05 + Average local ionization energy (ALIE): 0.3350300828E+00 + Delta-g (under promolecular approximation): 0.1931820458E-01 + Delta-g (under Hirshfeld partition): 0.1943098279E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4327331849E+02 + ESP from electrons: -0.3820634461E+02 + Total ESP: 0.5066973879E+01 a.u. ( 0.1378794E+03 eV, 0.3179577E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1951563910E-16 -0.1160096325E-16 0.1832301672E-16 + Norm of gradient is: 0.2917491147E-16 + + Components of Laplacian in x/y/z are: + 0.2080186569E-01 0.3079830416E-03 0.9994076294E-02 + Total: 0.3110392502E-01 + + Hessian matrix: + 0.2080186569E-01 0.1709046179E-01 -0.2312398865E-01 + 0.1709046179E-01 0.3079830416E-03 -0.1316640395E-01 + -0.2312398865E-01 -0.1316640395E-01 0.9994076294E-02 + Eigenvalues of Hessian: -0.9374283808E-02 -0.8273068384E-02 0.4875127721E-01 + Eigenvectors(columns) of Hessian: + 0.4705963156E+00 0.5141921973E+00 -0.7170393936E+00 + -0.8815546246E+00 0.2395274154E+00 -0.4068022383E+00 + -0.3742394414E-01 0.8235490280E+00 0.5660092287E+00 + Determinant of Hessian: 0.3780860989E-05 + Ellipticity of electron density: 0.133108 + eta index: 0.192288 + + ---------------- CP 30, Type (3,+1) ---------------- + Position (Bohr): 2.077585681074 -2.774076264897 2.074306625138 + Position (Angstrom): 1.099410996123 -1.467977940690 1.097675794448 + Density of all electrons: 0.7660920152E-02 + Density of Alpha electrons: 0.3830460076E-02 + Density of Beta electrons: 0.3830460076E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7321636380E-02 + G(r) in X,Y,Z: 0.6740336918E-03 0.4075527726E-02 0.2572074962E-02 + Hamiltonian kinetic energy K(r): -0.1739008378E-02 + Potential energy density V(r): -0.5582628002E-02 + Energy density E(r) or H(r): 0.1739008378E-02 + Laplacian of electron density: 0.3624257903E-01 + Electron localization function (ELF): 0.1341141334E-01 + Localized orbital locator (LOL): 0.1045455368E+00 + Local information entropy: 0.2912266610E-03 + Reduced density gradient (RDG): 0.9435136891E-16 + Reduced density gradient with promolecular approximation: 0.5246275958E+00 + Sign(lambda2)*rho: 0.7660920152E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1390521611E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3093491015E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.7140372864E-03 + Wavefunction value for orbital 1 : 0.3553499052E-05 + Average local ionization energy (ALIE): 0.4547809926E+00 + Delta-g (under promolecular approximation): 0.1564655334E-01 + Delta-g (under Hirshfeld partition): 0.1357729186E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4867598929E+02 + ESP from electrons: -0.4237108094E+02 + Total ESP: 0.6304908351E+01 a.u. ( 0.1715653E+03 eV, 0.3956393E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-18 0.4336808690E-18 -0.2168404345E-18 + Norm of gradient is: 0.8113426135E-18 + + Components of Laplacian in x/y/z are: + -0.3330454591E-02 0.2651628141E-01 0.1305675221E-01 + Total: 0.3624257903E-01 + + Hessian matrix: + -0.3330454591E-02 -0.2095985306E-02 -0.5781294126E-02 + -0.2095985306E-02 0.2651628141E-01 0.1209231831E-01 + -0.5781294126E-02 0.1209231831E-01 0.1305675221E-01 + Eigenvalues of Hessian: -0.5277269264E-02 0.7288347208E-02 0.3423150108E-01 + Eigenvectors(columns) of Hessian: + 0.9378701962E+00 0.3229465076E+00 -0.1269056669E+00 + -0.6761360877E-01 0.5288176291E+00 0.8460380104E+00 + 0.3403349747E+00 -0.7848932847E+00 0.5177978724E+00 + Determinant of Hessian: -0.1316631531E-05 + Ellipticity of electron density: -1.724069 + eta index: 0.154164 + + ---------------- CP 31, Type (3,+1) ---------------- + Position (Bohr): -2.846103718341 -2.902628512461 -1.485118323566 + Position (Angstrom): -1.506093227612 -1.536004860512 -0.785890772326 + Density of all electrons: 0.7920751694E-02 + Density of Alpha electrons: 0.3960375847E-02 + Density of Beta electrons: 0.3960375847E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7162159236E-02 + G(r) in X,Y,Z: 0.2337803382E-02 0.1254745576E-02 0.3569610279E-02 + Hamiltonian kinetic energy K(r): -0.1443313471E-02 + Potential energy density V(r): -0.5718845765E-02 + Energy density E(r) or H(r): 0.1443313471E-02 + Laplacian of electron density: 0.3442189083E-01 + Electron localization function (ELF): 0.1562733320E-01 + Localized orbital locator (LOL): 0.1120374610E+00 + Local information entropy: 0.3001468420E-03 + Reduced density gradient (RDG): 0.1280973666E-14 + Reduced density gradient with promolecular approximation: 0.3506109578E+00 + Sign(lambda2)*rho: 0.7920751694E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1315782307E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8451285992E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6329112434E-03 + Wavefunction value for orbital 1 : -0.1079288785E-04 + Average local ionization energy (ALIE): 0.4046015862E+00 + Delta-g (under promolecular approximation): 0.1657083967E-01 + Delta-g (under Hirshfeld partition): 0.1483910252E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4718134479E+02 + ESP from electrons: -0.4115582768E+02 + Total ESP: 0.6025517104E+01 a.u. ( 0.1639627E+03 eV, 0.3781072E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1040834086E-16 0.3740497495E-17 -0.7155734338E-17 + Norm of gradient is: 0.1317305640E-16 + + Components of Laplacian in x/y/z are: + 0.1099123669E-01 0.1278720569E-02 0.2215193357E-01 + Total: 0.3442189083E-01 + + Hessian matrix: + 0.1099123669E-01 0.1027518297E-01 -0.1016047667E-01 + 0.1027518297E-01 0.1278720569E-02 -0.1814477554E-02 + -0.1016047667E-01 -0.1814477554E-02 0.2215193357E-01 + Eigenvalues of Hessian: -0.5862298086E-02 0.1035460004E-01 0.2992958888E-01 + Eigenvectors(columns) of Hessian: + 0.5822236084E+00 0.5896279858E+00 -0.5597807680E+00 + -0.7972237355E+00 0.5491326744E+00 -0.2507740446E+00 + 0.1595305154E+00 0.5922770841E+00 0.7897834326E+00 + Determinant of Hessian: -0.1816778481E-05 + Ellipticity of electron density: -1.566154 + eta index: 0.195870 + + ---------------- CP 32, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 7(C ) + Position (Bohr): 4.023880418468 -3.741905043000 -2.050409567691 + Position (Angstrom): 2.129345816852 -1.980130874119 -1.085030016240 + Density of all electrons: 0.3110329508E+00 + Density of Alpha electrons: 0.1555164754E+00 + Density of Beta electrons: 0.1555164754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1888023388E+00 + G(r) in X,Y,Z: 0.6711167147E-01 0.7019035321E-01 0.5150031411E-01 + Hamiltonian kinetic energy K(r): 0.4279766175E+00 + Potential energy density V(r): -0.6167789563E+00 + Energy density E(r) or H(r): -0.4279766175E+00 + Laplacian of electron density: -0.9566971149E+00 + Electron localization function (ELF): 0.8250050534E+00 + Localized orbital locator (LOL): 0.6846812072E+00 + Local information entropy: 0.7649897445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3110329508E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2622834957E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1103732992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1298076347E-01 + Wavefunction value for orbital 1 : 0.2255948179E-05 + Average local ionization energy (ALIE): 0.6689143415E+00 + Delta-g (under promolecular approximation): 0.3352135235E+00 + Delta-g (under Hirshfeld partition): 0.4755888703E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5206784113E+02 + ESP from electrons: -0.4573164957E+02 + Total ESP: 0.6336191564E+01 a.u. ( 0.1724165E+03 eV, 0.3976024E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9020562075E-16 -0.1873501354E-15 -0.7372574773E-16 + Norm of gradient is: 0.2206187053E-15 + + Components of Laplacian in x/y/z are: + -0.2877397395E+00 -0.6369487854E+00 -0.3200858998E-01 + Total: -0.9566971149E+00 + + Hessian matrix: + -0.2877397395E+00 -0.5182063980E-01 -0.4132410077E+00 + -0.5182063980E-01 -0.6369487854E+00 0.9884898375E-01 + -0.4132410077E+00 0.9884898375E-01 -0.3200858998E-01 + Eigenvalues of Hessian: -0.6546892652E+00 -0.5878959708E+00 0.2858881211E+00 + Eigenvectors(columns) of Hessian: + 0.1424892293E+00 -0.7966377934E+00 -0.5874223742E+00 + -0.9585514825E+00 -0.2590008688E+00 0.1187333369E+00 + 0.2467303687E+00 -0.5461563660E+00 0.8005231721E+00 + Determinant of Hessian: 0.1100352448E+00 + Ellipticity of electron density: 0.113614 + eta index: 2.290019 + + ---------------- CP 33, Type (3,-1) ---------------- + Connected atoms: 49(N ) -- 50(N ) + Position (Bohr): -1.003484146585 -4.233146007755 -6.724668159957 + Position (Angstrom): -0.531020941875 -2.240084397729 -3.558541141134 + Density of all electrons: 0.5517915931E+00 + Density of Alpha electrons: 0.2758957966E+00 + Density of Beta electrons: 0.2758957966E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5361094377E+00 + G(r) in X,Y,Z: 0.2536026833E+00 0.1765424894E+00 0.1059642651E+00 + Hamiltonian kinetic energy K(r): 0.8787862136E+00 + Potential energy density V(r): -0.1414895651E+01 + Energy density E(r) or H(r): -0.8787862136E+00 + Laplacian of electron density: -0.1370707104E+01 + Electron localization function (ELF): 0.7980789775E+00 + Localized orbital locator (LOL): 0.6653402260E+00 + Local information entropy: 0.1242527852E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5517915931E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4344779618E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1513761409E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1361897319E-01 + Wavefunction value for orbital 1 : -0.1308146804E-05 + Average local ionization energy (ALIE): 0.8438455614E+00 + Delta-g (under promolecular approximation): 0.8080329042E+00 + Delta-g (under Hirshfeld partition): 0.1090405809E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4499027786E+02 + ESP from electrons: -0.3954861996E+02 + Total ESP: 0.5441657903E+01 a.u. ( 0.1480750E+03 eV, 0.3414695E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5048045315E-15 0.3478987931E-14 0.3918740332E-14 + Norm of gradient is: 0.5264476273E-14 + + Components of Laplacian in x/y/z are: + -0.1079989940E+01 -0.4012970649E+00 0.1105799012E+00 + Total: -0.1370707104E+01 + + Hessian matrix: + -0.1079989940E+01 -0.5756855243E-01 -0.8478860642E-01 + -0.5756855243E-01 -0.4012970649E+00 0.8719752428E+00 + -0.8478860642E-01 0.8719752428E+00 0.1105799012E+00 + Eigenvalues of Hessian: -0.1086350493E+01 -0.1053426604E+01 0.7690699936E+00 + Eigenvectors(columns) of Hessian: + -0.9879179431E+00 0.1447826298E+00 -0.5528225551E-01 + 0.8331482088E-01 0.7969386139E+00 0.5982871269E+00 + -0.1306781477E+00 -0.5864527566E+00 0.7993724951E+00 + Determinant of Hessian: 0.8801164029E+00 + Ellipticity of electron density: 0.031254 + eta index: 1.412551 + + ---------------- CP 34, Type (3,-1) ---------------- + Connected atoms: 17(H ) -- 18(H ) + Position (Bohr): 7.047624062176 -4.833553496393 -5.788731395736 + Position (Angstrom): 3.729442044715 -2.557806357972 -3.063264734662 + Density of all electrons: 0.1239451460E-01 + Density of Alpha electrons: 0.6197257300E-02 + Density of Beta electrons: 0.6197257300E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9944398559E-02 + G(r) in X,Y,Z: 0.8168914566E-03 0.6230667397E-02 0.2896839705E-02 + Hamiltonian kinetic energy K(r): -0.1977214371E-02 + Potential energy density V(r): -0.7967184188E-02 + Energy density E(r) or H(r): 0.1977214371E-02 + Laplacian of electron density: 0.4768645172E-01 + Electron localization function (ELF): 0.3536459861E-01 + Localized orbital locator (LOL): 0.1608368865E+00 + Local information entropy: 0.4495662056E-03 + Reduced density gradient (RDG): 0.4083874840E-15 + Reduced density gradient with promolecular approximation: 0.9788844833E-01 + Sign(lambda2)*rho: -0.1239451460E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2345664625E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1185387287E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3676422573E-03 + Wavefunction value for orbital 1 : -0.1298974782E-07 + Average local ionization energy (ALIE): 0.4931726182E+00 + Delta-g (under promolecular approximation): 0.3588138331E-01 + Delta-g (under Hirshfeld partition): 0.2444199988E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3434705098E+02 + ESP from electrons: -0.3138919960E+02 + Total ESP: 0.2957851382E+01 a.u. ( 0.8048723E+02 eV, 0.1856081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-18 -0.6071532166E-17 0.4770489559E-17 + Norm of gradient is: 0.7733637732E-17 + + Components of Laplacian in x/y/z are: + -0.8001687778E-02 0.4364016271E-01 0.1204797679E-01 + Total: 0.4768645172E-01 + + Hessian matrix: + -0.8001687778E-02 0.1465471583E-01 -0.1233807355E-01 + 0.1465471583E-01 0.4364016271E-01 -0.3557240730E-01 + -0.1233807355E-01 -0.3557240730E-01 0.1204797679E-01 + Eigenvalues of Hessian: -0.1422756805E-01 -0.9412023853E-02 0.7132604363E-01 + Eigenvectors(columns) of Hessian: + 0.7869042216E+00 -0.5712976691E+00 -0.2332396177E+00 + 0.1660556869E+00 0.5600810062E+00 -0.8116247750E+00 + 0.5943124219E+00 0.5999401969E+00 0.5355973351E+00 + Determinant of Hessian: 0.9551285470E-05 + Ellipticity of electron density: 0.511637 + eta index: 0.199472 + + ---------------- CP 35, Type (3,+1) ---------------- + Position (Bohr): -1.225123608699 -1.176086397217 3.674020364290 + Position (Angstrom): -0.648307494263 -0.622358119460 1.944207849176 + Density of all electrons: 0.6275257660E-02 + Density of Alpha electrons: 0.3137628830E-02 + Density of Beta electrons: 0.3137628830E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6568085668E-02 + G(r) in X,Y,Z: 0.3701137088E-02 0.1012254288E-02 0.1854694293E-02 + Hamiltonian kinetic energy K(r): -0.1689116915E-02 + Potential energy density V(r): -0.4878968753E-02 + Energy density E(r) or H(r): 0.1689116915E-02 + Laplacian of electron density: 0.3302881033E-01 + Electron localization function (ELF): 0.8609044518E-02 + Localized orbital locator (LOL): 0.8536206758E-01 + Local information entropy: 0.2430876026E-03 + Reduced density gradient (RDG): 0.3755881567E-15 + Reduced density gradient with promolecular approximation: 0.9704940542E-01 + Sign(lambda2)*rho: 0.6275257660E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1226748753E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1426216561E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6493704848E-03 + Wavefunction value for orbital 1 : -0.4251351845E-04 + Average local ionization energy (ALIE): 0.4590919889E+00 + Delta-g (under promolecular approximation): 0.2156854313E-01 + Delta-g (under Hirshfeld partition): 0.1197305646E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4798549052E+02 + ESP from electrons: -0.4218629668E+02 + Total ESP: 0.5799193833E+01 a.u. ( 0.1578041E+03 eV, 0.3639052E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.2168404345E-18 0.1897353802E-17 + Norm of gradient is: 0.2439454888E-17 + + Components of Laplacian in x/y/z are: + 0.2426545823E-01 0.1061415327E-02 0.7701936776E-02 + Total: 0.3302881033E-01 + + Hessian matrix: + 0.2426545823E-01 0.1195989332E-01 0.7548556304E-02 + 0.1195989332E-01 0.1061415327E-02 0.6659986106E-02 + 0.7548556304E-02 0.6659986106E-02 0.7701936776E-02 + Eigenvalues of Hessian: -0.5012069281E-02 0.5068125891E-02 0.3297275372E-01 + Eigenvectors(columns) of Hessian: + 0.2929634577E+00 0.4418211899E+00 0.8479188927E+00 + -0.9073832355E+00 -0.1510588571E+00 0.3922204553E+00 + 0.3013769671E+00 -0.8842936491E+00 0.3566464157E+00 + Determinant of Hessian: -0.8375672326E-06 + Ellipticity of electron density: -1.988939 + eta index: 0.152006 + + ---------------- CP 36, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 55(H ) + Position (Bohr): -0.922167321467 -0.446521083247 5.790385059327 + Position (Angstrom): -0.487989931160 -0.236288781442 3.064139815749 + Density of all electrons: 0.2139607490E-01 + Density of Alpha electrons: 0.1069803745E-01 + Density of Beta electrons: 0.1069803745E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1029155235E-01 + G(r) in X,Y,Z: 0.6913301977E-02 0.4704288845E-03 0.2907821488E-02 + Hamiltonian kinetic energy K(r): 0.6870124705E-03 + Potential energy density V(r): -0.1097856482E-01 + Energy density E(r) or H(r): -0.6870124705E-03 + Laplacian of electron density: 0.3841815952E-01 + Electron localization function (ELF): 0.1744006843E+00 + Localized orbital locator (LOL): 0.3150950206E+00 + Local information entropy: 0.7337418492E-03 + Reduced density gradient (RDG): 0.3362527184E-15 + Reduced density gradient with promolecular approximation: 0.4849251315E+00 + Sign(lambda2)*rho: -0.2139607490E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2600736570E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3383757807E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5199058051E-03 + Wavefunction value for orbital 1 : 0.7210145416E-04 + Average local ionization energy (ALIE): 0.3652487104E+00 + Delta-g (under promolecular approximation): 0.3268286348E-01 + Delta-g (under Hirshfeld partition): 0.3659774080E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4252910830E+02 + ESP from electrons: -0.3818750656E+02 + Total ESP: 0.4341601737E+01 a.u. ( 0.1181410E+03 eV, 0.2724399E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-17 0.3903127821E-17 -0.1105886216E-16 + Norm of gradient is: 0.1185504553E-16 + + Components of Laplacian in x/y/z are: + 0.5437332140E-01 -0.2017066154E-01 0.4215499655E-02 + Total: 0.3841815952E-01 + + Hessian matrix: + 0.5437332140E-01 0.1018226580E-01 -0.4197963535E-01 + 0.1018226580E-01 -0.2017066154E-01 -0.5369201646E-02 + -0.4197963535E-01 -0.5369201646E-02 0.4215499655E-02 + Eigenvalues of Hessian: -0.2156228795E-01 -0.1954218030E-01 0.7952262777E-01 + Eigenvectors(columns) of Hessian: + -0.1857383357E+00 0.4676162845E+00 -0.8641968995E+00 + 0.9776140789E+00 0.1764251538E+00 -0.1146511138E+00 + -0.9885334311E-01 0.8661461629E+00 0.4899171777E+00 + Determinant of Hessian: 0.3350877720E-04 + Ellipticity of electron density: 0.103372 + eta index: 0.271147 + + ---------------- CP 37, Type (3,+1) ---------------- + Position (Bohr): 6.525190573569 -4.329673533258 -5.253463200793 + Position (Angstrom): 3.452982148332 -2.291164564450 -2.780013004177 + Density of all electrons: 0.1082517447E-01 + Density of Alpha electrons: 0.5412587234E-02 + Density of Beta electrons: 0.5412587234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1202543956E-01 + G(r) in X,Y,Z: 0.1877341922E-02 0.6361432773E-02 0.3786664860E-02 + Hamiltonian kinetic energy K(r): -0.4524909960E-02 + Potential energy density V(r): -0.7500529596E-02 + Energy density E(r) or H(r): 0.4524909960E-02 + Laplacian of electron density: 0.6620139806E-01 + Electron localization function (ELF): 0.1571984792E-01 + Localized orbital locator (LOL): 0.1122798630E+00 + Local information entropy: 0.3979538775E-03 + Reduced density gradient (RDG): 0.7277490216E-15 + Reduced density gradient with promolecular approximation: 0.1876031781E+00 + Sign(lambda2)*rho: 0.1082517447E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2811478145E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7437647449E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5586632406E-03 + Wavefunction value for orbital 1 : -0.6446313940E-06 + Average local ionization energy (ALIE): 0.5665927133E+00 + Delta-g (under promolecular approximation): 0.3617184006E-01 + Delta-g (under Hirshfeld partition): 0.2118769598E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742465934E+02 + ESP from electrons: -0.3418060472E+02 + Total ESP: 0.3244054619E+01 a.u. ( 0.8827522E+02 eV, 0.2035677E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.1214306433E-16 -0.1734723476E-17 + Norm of gradient is: 0.1235990477E-16 + + Components of Laplacian in x/y/z are: + 0.1840245088E-02 0.4429652974E-01 0.2006462323E-01 + Total: 0.6620139806E-01 + + Hessian matrix: + 0.1840245088E-02 0.4935134267E-02 -0.1657288612E-01 + 0.4935134267E-02 0.4429652974E-01 -0.2398353741E-01 + -0.1657288612E-01 -0.2398353741E-01 0.2006462323E-01 + Eigenvalues of Hessian: -0.9535619426E-02 0.1380988711E-01 0.6192713038E-01 + Eigenvectors(columns) of Hessian: + -0.7812363015E+00 -0.5850726507E+00 -0.2176231484E+00 + -0.1928819771E+00 0.5578130365E+00 -0.8072429369E+00 + -0.5936887941E+00 0.5886719033E+00 0.5486337631E+00 + Determinant of Hessian: -0.8154925424E-05 + Ellipticity of electron density: -1.690492 + eta index: 0.153981 + + ---------------- CP 38, Type (3,-1) ---------------- + Connected atoms: 48(N ) -- 49(N ) + Position (Bohr): -1.194469036627 -2.794522901841 -4.775572260628 + Position (Angstrom): -0.632085793312 -1.478797835001 -2.527124009345 + Density of all electrons: 0.5246096484E+00 + Density of Alpha electrons: 0.2623048242E+00 + Density of Beta electrons: 0.2623048242E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4774784348E+00 + G(r) in X,Y,Z: 0.2248700292E+00 0.1591872069E+00 0.9342119869E-01 + Hamiltonian kinetic energy K(r): 0.7920434331E+00 + Potential energy density V(r): -0.1269521868E+01 + Energy density E(r) or H(r): -0.7920434331E+00 + Laplacian of electron density: -0.1258259993E+01 + Electron localization function (ELF): 0.8080793755E+00 + Localized orbital locator (LOL): 0.6723449507E+00 + Local information entropy: 0.1190921245E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5246096484E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4174609638E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1639675803E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1768883893E-01 + Wavefunction value for orbital 1 : -0.4236247839E-06 + Average local ionization energy (ALIE): 0.8389542250E+00 + Delta-g (under promolecular approximation): 0.7828316870E+00 + Delta-g (under Hirshfeld partition): 0.1047029471E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166150738E+02 + ESP from electrons: -0.4473993022E+02 + Total ESP: 0.6921577157E+01 a.u. ( 0.1883457E+03 eV, 0.4343359E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1804112415E-15 -0.8604228441E-15 -0.1092875790E-14 + Norm of gradient is: 0.1402588029E-14 + + Components of Laplacian in x/y/z are: + -0.1015130568E+01 -0.3914603183E+00 0.1483308933E+00 + Total: -0.1258259993E+01 + + Hessian matrix: + -0.1015130568E+01 -0.1115772924E+00 -0.1589165667E+00 + -0.1115772924E+00 -0.3914603183E+00 0.8350596058E+00 + -0.1589165667E+00 0.8350596058E+00 0.1483308933E+00 + Eigenvalues of Hessian: -0.1036449597E+01 -0.9988699039E+00 0.7770595076E+00 + Eigenvectors(columns) of Hessian: + -0.9903798036E+00 0.8688261849E-01 -0.1076998389E+00 + 0.7559117982E-02 0.8111215414E+00 0.5848287825E+00 + -0.1381691153E+00 -0.5783884990E+00 0.8039751488E+00 + Determinant of Hessian: 0.8044728531E+00 + Ellipticity of electron density: 0.037622 + eta index: 1.333810 + + ---------------- CP 39, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 55(H ) + Position (Bohr): 0.611047480162 -0.268858585840 4.919788850429 + Position (Angstrom): 0.323352401281 -0.142273836582 2.603440142102 + Density of all electrons: 0.3379399788E+00 + Density of Alpha electrons: 0.1689699894E+00 + Density of Beta electrons: 0.1689699894E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6971594965E-01 + G(r) in X,Y,Z: 0.2316338120E-01 0.2163216004E-01 0.2492040841E-01 + Hamiltonian kinetic energy K(r): 0.6308714700E+00 + Potential energy density V(r): -0.7005874197E+00 + Energy density E(r) or H(r): -0.6308714700E+00 + Laplacian of electron density: -0.2244622082E+01 + Electron localization function (ELF): 0.9785334557E+00 + Localized orbital locator (LOL): 0.8710105078E+00 + Local information entropy: 0.8210089968E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3379399788E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2172662448E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1302758960E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3597700660E-01 + Wavefunction value for orbital 1 : -0.4814339925E-05 + Average local ionization energy (ALIE): 0.5988519775E+00 + Delta-g (under promolecular approximation): 0.4968358535E+00 + Delta-g (under Hirshfeld partition): 0.7486396211E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4847551014E+02 + ESP from electrons: -0.4135221251E+02 + Total ESP: 0.7123297629E+01 a.u. ( 0.1938348E+03 eV, 0.4469940E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3122502257E-16 -0.2428612866E-16 0.5551115123E-16 + Norm of gradient is: 0.6816381731E-16 + + Components of Laplacian in x/y/z are: + 0.8717087065E-01 -0.1728541989E+01 -0.6032509627E+00 + Total: -0.2244622082E+01 + + Hessian matrix: + 0.8717087065E-01 -0.4268239711E+00 -0.1498210295E+01 + -0.4268239711E+00 -0.1728541989E+01 0.3346901922E+00 + -0.1498210295E+01 0.3346901922E+00 -0.6032509627E+00 + Eigenvalues of Hessian: -0.1823871588E+01 -0.1794989627E+01 0.1374239133E+01 + Eigenvectors(columns) of Hessian: + -0.2168564163E+00 0.5988812557E+00 -0.7709179829E+00 + -0.9762023611E+00 -0.1318248455E+00 0.1721951226E+00 + 0.1498287281E-02 0.7899135723E+00 0.6132163594E+00 + Determinant of Hessian: 0.4499026101E+01 + Ellipticity of electron density: 0.016090 + eta index: 1.327186 + + ---------------- CP 40, Type (3,-1) ---------------- + Position (Bohr): -1.424949448024 -1.163043827882 0.429367455164 + Position (Angstrom): -0.754050774583 -0.615456288997 0.227211472376 + Density of all electrons: 0.3797180360E-01 + Density of Alpha electrons: 0.1898590180E-01 + Density of Beta electrons: 0.1898590180E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3645980037E-01 + G(r) in X,Y,Z: 0.1664479592E-01 0.1294164317E-01 0.6873361280E-02 + Hamiltonian kinetic energy K(r): -0.2144135479E-02 + Potential energy density V(r): -0.3431566489E-01 + Energy density E(r) or H(r): 0.2144135479E-02 + Laplacian of electron density: 0.1544157434E+00 + Electron localization function (ELF): 0.1023839259E+00 + Localized orbital locator (LOL): 0.2525171639E+00 + Local information entropy: 0.1223257838E-02 + Reduced density gradient (RDG): 0.1614154163E-14 + Reduced density gradient with promolecular approximation: 0.2094566129E+00 + Sign(lambda2)*rho: -0.3797180360E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3231391240E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4163075754E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6505777667E-02 + Wavefunction value for orbital 1 : -0.5308851865E-05 + Average local ionization energy (ALIE): 0.5645842178E+00 + Delta-g (under promolecular approximation): 0.7454960448E-01 + Delta-g (under Hirshfeld partition): 0.8744432881E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6055245710E+02 + ESP from electrons: -0.4946542342E+02 + Total ESP: 0.1108703368E+02 a.u. ( 0.3016935E+03 eV, 0.6957225E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8847089727E-16 -0.7112366252E-16 0.4857225733E-16 + Norm of gradient is: 0.1234703981E-15 + + Components of Laplacian in x/y/z are: + 0.9818227460E-01 0.5620386053E-01 0.2960828034E-04 + Total: 0.1544157434E+00 + + Hessian matrix: + 0.9818227460E-01 0.1180722579E+00 -0.8300071023E-01 + 0.1180722579E+00 0.5620386053E-01 -0.7301041945E-01 + -0.8300071023E-01 -0.7301041945E-01 0.2960828034E-04 + Eigenvalues of Hessian: -0.5027106823E-01 -0.4195576745E-01 0.2466425791E+00 + Eigenvectors(columns) of Hessian: + 0.1011083858E+00 -0.7098598181E+00 -0.6970481568E+00 + 0.4839267204E+00 0.6472573080E+00 -0.5889591722E+00 + 0.8692479644E+00 -0.2777715173E+00 0.4089632753E+00 + Determinant of Hessian: 0.5202089699E-03 + Ellipticity of electron density: 0.198192 + eta index: 0.203822 + + ---------------- CP 41, Type (3,-1) ---------------- + Position (Bohr): 1.820953559613 -1.674096741036 -0.686511478534 + Position (Angstrom): 0.963607125860 -0.885893844203 -0.363286229463 + Density of all electrons: 0.5197109593E-01 + Density of Alpha electrons: 0.2598554797E-01 + Density of Beta electrons: 0.2598554797E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4649433911E-01 + G(r) in X,Y,Z: 0.1595319259E-01 0.2562640997E-01 0.4914736558E-02 + Hamiltonian kinetic energy K(r): 0.2293857786E-02 + Potential energy density V(r): -0.4878819690E-01 + Energy density E(r) or H(r): -0.2293857786E-02 + Laplacian of electron density: 0.1768019253E+00 + Electron localization function (ELF): 0.1664513830E+00 + Localized orbital locator (LOL): 0.3088973549E+00 + Local information entropy: 0.1615146502E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2628074009E+00 + Sign(lambda2)*rho: -0.5197109593E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4553728499E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4106686415E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5480775397E-02 + Wavefunction value for orbital 1 : -0.2382230641E-05 + Average local ionization energy (ALIE): 0.5735375878E+00 + Delta-g (under promolecular approximation): 0.7572119570E-01 + Delta-g (under Hirshfeld partition): 0.1141683541E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6252983586E+02 + ESP from electrons: -0.5076771347E+02 + Total ESP: 0.1176212239E+02 a.u. ( 0.3200636E+03 eV, 0.7380849E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1344410694E-16 0.2081668171E-16 -0.2168404345E-17 + Norm of gradient is: 0.2487529349E-16 + + Components of Laplacian in x/y/z are: + 0.6142438702E-01 0.1749116927E+00 -0.5953415439E-01 + Total: 0.1768019253E+00 + + Hessian matrix: + 0.6142438702E-01 -0.1624588135E+00 -0.1870807765E-02 + -0.1624588135E+00 0.1749116927E+00 0.5965528049E-02 + -0.1870807765E-02 0.5965528049E-02 -0.5953415439E-01 + Eigenvalues of Hessian: -0.6022427640E-01 -0.5332636574E-01 0.2903525674E+00 + Eigenvectors(columns) of Hessian: + 0.2288822812E+00 0.7827337035E+00 -0.5787407458E+00 + 0.1823977063E+00 0.5495095864E+00 0.8153344658E+00 + -0.9562133538E+00 0.2921765971E+00 0.1699582446E-01 + Determinant of Hessian: 0.9324794041E-03 + Ellipticity of electron density: 0.129353 + eta index: 0.207418 + + ---------------- CP 42, Type (3,-1) ---------------- + Connected atoms: 7(C ) -- 8(C ) + Position (Bohr): 4.850555339220 -2.780608483369 -3.619764021909 + Position (Angstrom): 2.566803345739 -1.471434641843 -1.915496629241 + Density of all electrons: 0.2995728271E+00 + Density of Alpha electrons: 0.1497864135E+00 + Density of Beta electrons: 0.1497864135E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7850543538E-01 + G(r) in X,Y,Z: 0.3748339313E-01 0.1474289580E-01 0.2627914645E-01 + Hamiltonian kinetic energy K(r): 0.2748540324E+00 + Potential energy density V(r): -0.3533594678E+00 + Energy density E(r) or H(r): -0.2748540324E+00 + Laplacian of electron density: -0.7853943880E+00 + Electron localization function (ELF): 0.9600904350E+00 + Localized orbital locator (LOL): 0.8306629633E+00 + Local information entropy: 0.7408781819E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2995728271E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2088389811E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3536992515E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9383624014E-02 + Wavefunction value for orbital 1 : -0.4921938217E-06 + Average local ionization energy (ALIE): 0.5667729224E+00 + Delta-g (under promolecular approximation): 0.3788564103E+00 + Delta-g (under Hirshfeld partition): 0.5465469895E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4938703195E+02 + ESP from electrons: -0.4395285867E+02 + Total ESP: 0.5434173274E+01 a.u. ( 0.1478714E+03 eV, 0.3409998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8500145032E-16 0.1214306433E-16 -0.3642919300E-16 + Norm of gradient is: 0.9327264696E-16 + + Components of Laplacian in x/y/z are: + -0.5357913034E+00 0.1501981903E-01 -0.2646229037E+00 + Total: -0.7853943880E+00 + + Hessian matrix: + -0.5357913034E+00 0.1564817078E+00 -0.6916047582E-01 + 0.1564817078E+00 0.1501981903E-01 -0.4392048859E+00 + -0.6916047582E-01 -0.4392048859E+00 -0.2646229037E+00 + Eigenvalues of Hessian: -0.6134049165E+00 -0.5390999511E+00 0.3671104796E+00 + Eigenvectors(columns) of Hessian: + 0.6006142880E+00 -0.7784809739E+00 -0.1822905654E+00 + -0.5530829518E+00 -0.2398908743E+00 -0.7978418495E+00 + -0.5773748570E+00 -0.5800170184E+00 0.5746464416E+00 + Determinant of Hessian: 0.1213985018E+00 + Ellipticity of electron density: 0.137832 + eta index: 1.670900 + + ---------------- CP 43, Type (3,-1) ---------------- + Connected atoms: 26(O ) -- 36(S ) + Position (Bohr): -2.626020754917 0.911968953376 4.389648820102 + Position (Angstrom): -1.389630338861 0.482593187178 2.322902119465 + Density of all electrons: 0.8052391967E-02 + Density of Alpha electrons: 0.4026195983E-02 + Density of Beta electrons: 0.4026195983E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5417178495E-02 + G(r) in X,Y,Z: 0.7028756567E-03 0.1859615751E-02 0.2854687087E-02 + Hamiltonian kinetic energy K(r): -0.3820043667E-03 + Potential energy density V(r): -0.5035174128E-02 + Energy density E(r) or H(r): 0.3820043667E-03 + Laplacian of electron density: 0.2319673145E-01 + Electron localization function (ELF): 0.2845773645E-01 + Localized orbital locator (LOL): 0.1463665143E+00 + Local information entropy: 0.3046542840E-03 + Reduced density gradient (RDG): 0.1223416677E-14 + Reduced density gradient with promolecular approximation: 0.1161816498E+00 + Sign(lambda2)*rho: -0.8052391967E-02 + Sign(lambda2)*rho with promolecular approximation: -0.7182691082E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2464937625E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3552725701E-03 + Wavefunction value for orbital 1 : 0.9671456736E-04 + Average local ionization energy (ALIE): 0.3391789905E+00 + Delta-g (under promolecular approximation): 0.1514243339E-01 + Delta-g (under Hirshfeld partition): 0.1633745618E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4438166241E+02 + ESP from electrons: -0.3967566510E+02 + Total ESP: 0.4705997315E+01 a.u. ( 0.1280567E+03 eV, 0.2953060E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1355252716E-17 0.7697835425E-17 -0.9649399335E-17 + Norm of gradient is: 0.1241790190E-16 + + Components of Laplacian in x/y/z are: + -0.2598546577E-02 0.8629504170E-02 0.1716577385E-01 + Total: 0.2319673145E-01 + + Hessian matrix: + -0.2598546577E-02 0.5006125044E-02 -0.6154581914E-02 + 0.5006125044E-02 0.8629504170E-02 -0.1732026729E-01 + -0.6154581914E-02 -0.1732026729E-01 0.1716577385E-01 + Eigenvalues of Hessian: -0.4974929126E-02 -0.4355659352E-02 0.3252731993E-01 + Eigenvectors(columns) of Hessian: + -0.2292036806E+00 0.9481262615E+00 -0.2202776999E+00 + 0.7965623201E+00 0.5264121629E-01 -0.6022602199E+00 + 0.5594230447E+00 0.3135051747E+00 0.7673072152E+00 + Determinant of Hessian: 0.7048376368E-06 + Ellipticity of electron density: 0.142176 + eta index: 0.152946 + + ---------------- CP 44, Type (3,-1) ---------------- + Position (Bohr): 1.037646309577 -0.160691480040 1.865832110381 + Position (Angstrom): 0.549098780006 -0.085034269224 0.987355832185 + Density of all electrons: 0.3358310517E-01 + Density of Alpha electrons: 0.1679155259E-01 + Density of Beta electrons: 0.1679155259E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2878299175E-01 + G(r) in X,Y,Z: 0.4695755539E-02 0.3997117861E-02 0.2009011835E-01 + Hamiltonian kinetic energy K(r): -0.8848727638E-03 + Potential energy density V(r): -0.2789811899E-01 + Energy density E(r) or H(r): 0.8848727638E-03 + Laplacian of electron density: 0.1186714581E+00 + Electron localization function (ELF): 0.1083496857E+00 + Localized orbital locator (LOL): 0.2585520885E+00 + Local information entropy: 0.1096820933E-02 + Reduced density gradient (RDG): 0.3250805551E-15 + Reduced density gradient with promolecular approximation: 0.1731074464E+00 + Sign(lambda2)*rho: -0.3358310517E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2913617132E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9109359064E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4410833768E-02 + Wavefunction value for orbital 1 : -0.2724566469E-05 + Average local ionization energy (ALIE): 0.5347462400E+00 + Delta-g (under promolecular approximation): 0.6286163158E-01 + Delta-g (under Hirshfeld partition): 0.7402725198E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5999783202E+02 + ESP from electrons: -0.4922055693E+02 + Total ESP: 0.1077727508E+02 a.u. ( 0.2932646E+03 eV, 0.6762848E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-18 0.0000000000E+00 -0.1647987302E-16 + Norm of gradient is: 0.1650268255E-16 + + Components of Laplacian in x/y/z are: + -0.1640209180E-01 -0.2567644524E-01 0.1607499951E+00 + Total: 0.1186714581E+00 + + Hessian matrix: + -0.1640209180E-01 -0.1416713526E-01 0.6494575199E-01 + -0.1416713526E-01 -0.2567644524E-01 -0.4081890575E-01 + 0.6494575199E-01 -0.4081890575E-01 0.1607499951E+00 + Eigenvalues of Hessian: -0.3782126314E-01 -0.3414384921E-01 0.1906365704E+00 + Eigenvectors(columns) of Hessian: + 0.9419519963E+00 0.1388572404E+00 0.3056879184E+00 + 0.2049258641E+00 -0.9589831533E+00 -0.1958486707E+00 + -0.2659545580E+00 -0.2471234072E+00 0.9317715357E+00 + Determinant of Hessian: 0.2461811098E-03 + Ellipticity of electron density: 0.107704 + eta index: 0.198395 + + ---------------- CP 45, Type (3,-1) ---------------- + Position (Bohr): -0.453222962839 -1.060982472046 -2.452875680490 + Position (Angstrom): -0.239835263392 -0.561447745374 -1.298005911293 + Density of all electrons: 0.5757430845E-01 + Density of Alpha electrons: 0.2878715422E-01 + Density of Beta electrons: 0.2878715422E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778462105E-01 + G(r) in X,Y,Z: 0.1097784111E-01 0.1870437958E-01 0.2810240036E-01 + Hamiltonian kinetic energy K(r): 0.3734435025E-02 + Potential energy density V(r): -0.6151905608E-01 + Energy density E(r) or H(r): -0.3734435025E-02 + Laplacian of electron density: 0.2162007441E+00 + Electron localization function (ELF): 0.1538923577E+00 + Localized orbital locator (LOL): 0.2990085417E+00 + Local information entropy: 0.1767923382E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1991851660E+00 + Sign(lambda2)*rho: -0.5757430845E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5203961768E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1420635610E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6347048116E-02 + Wavefunction value for orbital 1 : 0.1815453159E-05 + Average local ionization energy (ALIE): 0.5828807978E+00 + Delta-g (under promolecular approximation): 0.9858978018E-01 + Delta-g (under Hirshfeld partition): 0.1334273086E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6199725149E+02 + ESP from electrons: -0.5005322264E+02 + Total ESP: 0.1194402885E+02 a.u. ( 0.3250136E+03 eV, 0.7494998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-17 0.3122502257E-16 -0.5204170428E-17 + Norm of gradient is: 0.3184528986E-16 + + Components of Laplacian in x/y/z are: + -0.1200524168E-01 0.6364295036E-01 0.1645630354E+00 + Total: 0.2162007441E+00 + + Hessian matrix: + -0.1200524168E-01 0.8385799344E-01 0.1055570666E+00 + 0.8385799344E-01 0.6364295036E-01 0.1727268571E+00 + 0.1055570666E+00 0.1727268571E+00 0.1645630354E+00 + Eigenvalues of Hessian: -0.6820136776E-01 -0.6053015220E-01 0.3449322641E+00 + Eigenvectors(columns) of Hessian: + 0.5191300747E+00 0.7782848064E+00 0.3532374919E+00 + -0.7820199457E+00 0.2657513789E+00 0.5637561610E+00 + 0.3448895041E+00 -0.5689015422E+00 0.7465937752E+00 + Determinant of Hessian: 0.1423962884E-02 + Ellipticity of electron density: 0.126734 + eta index: 0.197724 + + ---------------- CP 46, Type (3,+1) ---------------- + Position (Bohr): 3.212643453623 -1.317559585665 -2.111382688123 + Position (Angstrom): 1.700057702414 -0.697222506740 -1.117295602050 + Density of all electrons: 0.1789858065E-01 + Density of Alpha electrons: 0.8949290323E-02 + Density of Beta electrons: 0.8949290323E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1758502371E-01 + G(r) in X,Y,Z: 0.2900724636E-02 0.8800155656E-02 0.5884143419E-02 + Hamiltonian kinetic energy K(r): -0.3652389984E-02 + Potential energy density V(r): -0.1393263373E-01 + Energy density E(r) or H(r): 0.3652389984E-02 + Laplacian of electron density: 0.8494965478E-01 + Electron localization function (ELF): 0.3840702954E-01 + Localized orbital locator (LOL): 0.1666432016E+00 + Local information entropy: 0.6253760659E-03 + Reduced density gradient (RDG): 0.6724114946E-15 + Reduced density gradient with promolecular approximation: 0.2794619085E+00 + Sign(lambda2)*rho: 0.1789858065E-01 + Sign(lambda2)*rho with promolecular approximation: 0.3037020634E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5171514078E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1663461499E-02 + Wavefunction value for orbital 1 : 0.5495825758E-05 + Average local ionization energy (ALIE): 0.5060251041E+00 + Delta-g (under promolecular approximation): 0.3859689313E-01 + Delta-g (under Hirshfeld partition): 0.3524877404E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5502757031E+02 + ESP from electrons: -0.4705044205E+02 + Total ESP: 0.7977128261E+01 a.u. ( 0.2170687E+03 eV, 0.5005728E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1170938346E-16 -0.6396792818E-17 -0.1496198998E-16 + Norm of gradient is: 0.2004718842E-16 + + Components of Laplacian in x/y/z are: + -0.8059379268E-04 0.5680357081E-01 0.2822667777E-01 + Total: 0.8494965478E-01 + + Hessian matrix: + -0.8059379268E-04 0.4539186491E-02 -0.1819940163E-01 + 0.4539186491E-02 0.5680357081E-01 -0.4138975700E-01 + -0.1819940163E-01 -0.4138975700E-01 0.2822667777E-01 + Eigenvalues of Hessian: -0.1388415148E-01 0.1019678053E-01 0.8863702574E-01 + Eigenvectors(columns) of Hessian: + -0.7154223575E+00 -0.6797517627E+00 -0.1615809132E+00 + -0.3182581834E+00 0.5229217512E+00 -0.7907367266E+00 + -0.6219988578E+00 0.5142862852E+00 0.5904464732E+00 + Determinant of Hessian: -0.1254866686E-04 + Ellipticity of electron density: -2.361621 + eta index: 0.156641 + + ---------------- CP 47, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 18(H ) + Position (Bohr): 7.368414438341 -2.840192505366 -6.805564743998 + Position (Angstrom): 3.899197001259 -1.502965148417 -3.601349769849 + Density of all electrons: 0.2853137289E+00 + Density of Alpha electrons: 0.1426568645E+00 + Density of Beta electrons: 0.1426568645E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4157841512E-01 + G(r) in X,Y,Z: 0.1609919836E-01 0.7119823545E-02 0.1835939321E-01 + Hamiltonian kinetic energy K(r): 0.3111667357E+00 + Potential energy density V(r): -0.3527451508E+00 + Energy density E(r) or H(r): -0.3111667357E+00 + Laplacian of electron density: -0.1078353282E+01 + Electron localization function (ELF): 0.9864643210E+00 + Localized orbital locator (LOL): 0.8951667963E+00 + Local information entropy: 0.7106551735E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2853137289E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1850147412E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3213469916E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8231604677E-02 + Wavefunction value for orbital 1 : -0.6443464019E-06 + Average local ionization energy (ALIE): 0.4928576312E+00 + Delta-g (under promolecular approximation): 0.2897888314E+00 + Delta-g (under Hirshfeld partition): 0.5140993466E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745868029E+02 + ESP from electrons: -0.3369000854E+02 + Total ESP: 0.3768671754E+01 a.u. ( 0.1025508E+03 eV, 0.2364879E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2081668171E-16 0.1353084311E-15 -0.4857225733E-16 + Norm of gradient is: 0.1452617291E-15 + + Components of Laplacian in x/y/z are: + -0.4938376879E+00 0.6495443616E-01 -0.6494700304E+00 + Total: -0.1078353282E+01 + + Hessian matrix: + -0.4938376879E+00 -0.4190268572E+00 -0.1229153011E+00 + -0.4190268572E+00 0.6495443616E-01 0.2365192870E+00 + -0.1229153011E+00 0.2365192870E+00 -0.6494700304E+00 + Eigenvalues of Hessian: -0.7222153551E+00 -0.7157305827E+00 0.3595926556E+00 + Eigenvectors(columns) of Hessian: + -0.4340294079E+00 -0.7772595986E+00 -0.4555063002E+00 + -0.4632120811E+00 -0.2411229988E+00 0.8528154944E+00 + 0.7726920739E+00 -0.5811430253E+00 0.2553815638E+00 + Determinant of Hessian: 0.1858776210E+00 + Ellipticity of electron density: 0.009060 + eta index: 2.008426 + + ---------------- CP 48, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 56(H ) + Position (Bohr): 2.350927122721 0.791194915644 3.675500701883 + Position (Angstrom): 1.244057057838 0.418682318741 1.944991210094 + Density of all electrons: 0.3399523296E+00 + Density of Alpha electrons: 0.1699761648E+00 + Density of Beta electrons: 0.1699761648E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7196491581E-01 + G(r) in X,Y,Z: 0.2350355654E-01 0.2252066111E-01 0.2594069816E-01 + Hamiltonian kinetic energy K(r): 0.5941880539E+00 + Potential energy density V(r): -0.6661529697E+00 + Energy density E(r) or H(r): -0.5941880539E+00 + Laplacian of electron density: -0.2088892552E+01 + Electron localization function (ELF): 0.9775960537E+00 + Localized orbital locator (LOL): 0.8685351641E+00 + Local information entropy: 0.8251666276E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3399523296E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2153250256E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2681716877E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3748786440E-01 + Wavefunction value for orbital 1 : -0.2897279694E-04 + Average local ionization energy (ALIE): 0.6055614598E+00 + Delta-g (under promolecular approximation): 0.5050936841E+00 + Delta-g (under Hirshfeld partition): 0.7614168436E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5063103098E+02 + ESP from electrons: -0.4273980647E+02 + Total ESP: 0.7891224513E+01 a.u. ( 0.2147311E+03 eV, 0.4951822E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1457167720E-15 -0.2949029909E-15 -0.2983724379E-15 + Norm of gradient is: 0.4441027622E-15 + + Components of Laplacian in x/y/z are: + -0.1252117068E+01 0.7471335850E+00 -0.1583909070E+01 + Total: -0.2088892552E+01 + + Hessian matrix: + -0.1252117068E+01 0.1116708068E+01 -0.2663404536E+00 + 0.1116708068E+01 0.7471335850E+00 -0.6360391185E+00 + -0.2663404536E+00 -0.6360391185E+00 -0.1583909070E+01 + Eigenvalues of Hessian: -0.1763581665E+01 -0.1730564819E+01 0.1405253932E+01 + Eigenvectors(columns) of Hessian: + 0.6671036897E+00 0.6306440642E+00 -0.3965611321E+00 + -0.4475761696E+00 -0.8624559719E-01 -0.8900771143E+00 + -0.5955235005E+00 0.7712650395E+00 0.2247264985E+00 + Determinant of Hessian: 0.4288824302E+01 + Ellipticity of electron density: 0.019079 + eta index: 1.254991 + + ---------------- CP 49, Type (3,-1) ---------------- + Connected atoms: 34(H ) -- 36(S ) + Position (Bohr): -4.631820291592 2.433870587524 5.608122268431 + Position (Angstrom): -2.451053743309 1.287948849205 2.967690500412 + Density of all electrons: 0.3218392989E-02 + Density of Alpha electrons: 0.1609196494E-02 + Density of Beta electrons: 0.1609196494E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2230474945E-02 + G(r) in X,Y,Z: 0.2346215525E-03 0.1588636131E-02 0.4072172611E-03 + Hamiltonian kinetic energy K(r): -0.6219833496E-03 + Potential energy density V(r): -0.1608491595E-02 + Energy density E(r) or H(r): 0.6219833496E-03 + Laplacian of electron density: 0.1140983318E-01 + Electron localization function (ELF): 0.8018457457E-02 + Localized orbital locator (LOL): 0.8282974476E-01 + Local information entropy: 0.1324587237E-03 + Reduced density gradient (RDG): 0.2150675005E-14 + Reduced density gradient with promolecular approximation: 0.6693043173E+00 + Sign(lambda2)*rho: -0.3218392989E-02 + Sign(lambda2)*rho with promolecular approximation: -0.5375314592E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1704866940E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1183792181E-03 + Wavefunction value for orbital 1 : 0.7668895213E-04 + Average local ionization energy (ALIE): 0.3669071007E+00 + Delta-g (under promolecular approximation): 0.7645033208E-02 + Delta-g (under Hirshfeld partition): 0.5920301064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3624611558E+02 + ESP from electrons: -0.3287905005E+02 + Total ESP: 0.3367065536E+01 a.u. ( 0.9162251E+02 eV, 0.2112867E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1165517335E-17 0.5421010862E-17 -0.2154851818E-17 + Norm of gradient is: 0.5948880213E-17 + + Components of Laplacian in x/y/z are: + -0.7920192997E-03 0.1154152406E-01 0.6603284137E-03 + Total: 0.1140983318E-01 + + Hessian matrix: + -0.7920192997E-03 -0.3783564685E-02 0.1362819803E-02 + -0.3783564685E-02 0.1154152406E-01 -0.5918324299E-02 + 0.1362819803E-02 -0.5918324299E-02 0.6603284137E-03 + Eigenvalues of Hessian: -0.2143710015E-02 -0.1596511834E-02 0.1515005503E-01 + Eigenvectors(columns) of Hessian: + 0.5947495142E+00 0.7659475491E+00 -0.2441257204E+00 + 0.4519488304E+00 -0.6743094562E-01 0.8894916089E+00 + 0.6648422896E+00 -0.6393570360E+00 -0.3862736211E+00 + Determinant of Hessian: 0.5185043322E-07 + Ellipticity of electron density: 0.342746 + eta index: 0.141498 + + ---------------- CP 50, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 9(C ) + Position (Bohr): 5.958754705519 -1.728321981211 -5.454625569686 + Position (Angstrom): 3.153237195521 -0.914588605560 -2.886463545486 + Density of all electrons: 0.2932606941E+00 + Density of Alpha electrons: 0.1466303470E+00 + Density of Beta electrons: 0.1466303470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9036994430E-01 + G(r) in X,Y,Z: 0.3324758680E-01 0.3468115032E-01 0.2244120718E-01 + Hamiltonian kinetic energy K(r): 0.2656558921E+00 + Potential energy density V(r): -0.3560258364E+00 + Energy density E(r) or H(r): -0.2656558921E+00 + Laplacian of electron density: -0.7011437912E+00 + Electron localization function (ELF): 0.9441687856E+00 + Localized orbital locator (LOL): 0.8044112762E+00 + Local information entropy: 0.7275302879E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2932606941E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091786161E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9222500140E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6753922912E-02 + Wavefunction value for orbital 1 : 0.2196173106E-06 + Average local ionization energy (ALIE): 0.5587594615E+00 + Delta-g (under promolecular approximation): 0.3714522146E+00 + Delta-g (under Hirshfeld partition): 0.5344145562E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4512447119E+02 + ESP from electrons: -0.4056381729E+02 + Total ESP: 0.4560653903E+01 a.u. ( 0.1241017E+03 eV, 0.2861856E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3642919300E-16 -0.2775557562E-16 0.1387778781E-16 + Norm of gradient is: 0.4785447810E-16 + + Components of Laplacian in x/y/z are: + -0.1541914633E+00 -0.5733878438E+00 0.2643551593E-01 + Total: -0.7011437912E+00 + + Hessian matrix: + -0.1541914633E+00 0.7900264291E-02 -0.4168661763E+00 + 0.7900264291E-02 -0.5733878438E+00 0.2409242709E-01 + -0.4168661763E+00 0.2409242709E-01 0.2643551593E-01 + Eigenvalues of Hessian: -0.5787157033E+00 -0.4852905795E+00 0.3628624916E+00 + Eigenvectors(columns) of Hessian: + 0.1733593744E+00 -0.7591175765E+00 -0.6274448441E+00 + -0.9720823448E+00 -0.2341765865E+00 0.1473910542E-01 + 0.1581216058E+00 -0.6073728932E+00 0.7785215003E+00 + Determinant of Hessian: 0.1019082177E+00 + Ellipticity of electron density: 0.192514 + eta index: 1.594862 + + ---------------- CP 51, Type (3,+1) ---------------- + Position (Bohr): -4.117559538952 2.377172122023 5.113960085418 + Position (Angstrom): -2.178918672549 1.257945313368 2.706191134671 + Density of all electrons: 0.3040831602E-02 + Density of Alpha electrons: 0.1520415801E-02 + Density of Beta electrons: 0.1520415801E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2364014010E-02 + G(r) in X,Y,Z: 0.4524600177E-03 0.1312192924E-02 0.5993610682E-03 + Hamiltonian kinetic energy K(r): -0.7397994434E-03 + Potential energy density V(r): -0.1624214566E-02 + Energy density E(r) or H(r): 0.7397994434E-03 + Laplacian of electron density: 0.1241525381E-01 + Electron localization function (ELF): 0.5923318353E-02 + Localized orbital locator (LOL): 0.7194175977E-01 + Local information entropy: 0.1257761230E-03 + Reduced density gradient (RDG): 0.6720432623E-15 + Reduced density gradient with promolecular approximation: 0.6648780477E+00 + Sign(lambda2)*rho: 0.3040831602E-02 + Sign(lambda2)*rho with promolecular approximation: 0.5428054606E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1046854871E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1414892834E-03 + Wavefunction value for orbital 1 : 0.6851100345E-04 + Average local ionization energy (ALIE): 0.3834073331E+00 + Delta-g (under promolecular approximation): 0.7555649102E-02 + Delta-g (under Hirshfeld partition): 0.5666607262E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3837490260E+02 + ESP from electrons: -0.3470552899E+02 + Total ESP: 0.3669373618E+01 a.u. ( 0.9984873E+02 eV, 0.2302569E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1057097118E-17 0.1355252716E-17 -0.1084202172E-18 + Norm of gradient is: 0.1722184422E-17 + + Components of Laplacian in x/y/z are: + 0.1134386437E-02 0.9026982174E-02 0.2253885201E-02 + Total: 0.1241525381E-01 + + Hessian matrix: + 0.1134386437E-02 -0.3223419639E-02 -0.9967145129E-03 + -0.3223419639E-02 0.9026982174E-02 -0.4128669973E-02 + -0.9967145129E-03 -0.4128669973E-02 0.2253885201E-02 + Eigenvalues of Hessian: -0.1810656978E-02 0.2627084791E-02 0.1159882600E-01 + Eigenvectors(columns) of Hessian: + 0.6736402530E+00 0.6986596813E+00 -0.2410051023E+00 + 0.4294880748E+00 -0.1046901384E+00 0.8969838173E+00 + 0.6014555704E+00 -0.7077532230E+00 -0.3705894927E+00 + Determinant of Hessian: -0.5517270872E-07 + Ellipticity of electron density: -1.689227 + eta index: 0.156107 + + ---------------- CP 52, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 13(N ) + Position (Bohr): 4.650916993831 -0.842097426681 -4.174552456599 + Position (Angstrom): 2.461159282937 -0.445618767560 -2.209078025751 + Density of all electrons: 0.3100283912E+00 + Density of Alpha electrons: 0.1550141956E+00 + Density of Beta electrons: 0.1550141956E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1885998414E+00 + G(r) in X,Y,Z: 0.7097294550E-01 0.4363652082E-01 0.7399037507E-01 + Hamiltonian kinetic energy K(r): 0.4265613443E+00 + Potential energy density V(r): -0.6151611857E+00 + Energy density E(r) or H(r): -0.4265613443E+00 + Laplacian of electron density: -0.9518460117E+00 + Electron localization function (ELF): 0.8237545899E+00 + Localized orbital locator (LOL): 0.6837481266E+00 + Local information entropy: 0.7628823990E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3100283912E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2620997949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7199145487E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1201144257E-01 + Wavefunction value for orbital 1 : -0.1621331796E-05 + Average local ionization energy (ALIE): 0.6744183216E+00 + Delta-g (under promolecular approximation): 0.3330516961E+00 + Delta-g (under Hirshfeld partition): 0.4724289387E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5168879452E+02 + ESP from electrons: -0.4536942719E+02 + Total ESP: 0.6319367335E+01 a.u. ( 0.1719587E+03 eV, 0.3965466E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1422473250E-15 -0.8326672685E-16 -0.3122502257E-16 + Norm of gradient is: 0.1677577161E-15 + + Components of Laplacian in x/y/z are: + -0.4194392932E+00 0.4386417051E-01 -0.5762708891E+00 + Total: -0.9518460117E+00 + + Hessian matrix: + -0.4194392932E+00 -0.3574580481E+00 -0.6867323984E-01 + -0.3574580481E+00 0.4386417051E-01 0.1934374912E+00 + -0.6867323984E-01 0.1934374912E+00 -0.5762708891E+00 + Eigenvalues of Hessian: -0.6504818161E+00 -0.5872742459E+00 0.2859100502E+00 + Eigenvectors(columns) of Hessian: + -0.4882588078E+00 -0.7430586692E+00 -0.4576758140E+00 + -0.4582683437E+00 -0.2280068528E+00 0.8590710100E+00 + 0.7426933834E+00 -0.6291873244E+00 0.2291939115E+00 + Determinant of Hessian: 0.1092208465E+00 + Ellipticity of electron density: 0.107629 + eta index: 2.275127 + + ---------------- CP 53, Type (3,-1) ---------------- + Position (Bohr): -0.870154699106 1.627649600244 0.834356004405 + Position (Angstrom): -0.460466036727 0.861315075784 0.441522183311 + Density of all electrons: 0.6553240857E-01 + Density of Alpha electrons: 0.3276620429E-01 + Density of Beta electrons: 0.3276620429E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6890229136E-01 + G(r) in X,Y,Z: 0.1881710768E-01 0.2098109390E-01 0.2910408978E-01 + Hamiltonian kinetic energy K(r): 0.2398019774E-02 + Potential energy density V(r): -0.7130031114E-01 + Energy density E(r) or H(r): -0.2398019774E-02 + Laplacian of electron density: 0.2660170863E+00 + Electron localization function (ELF): 0.1645563751E+00 + Localized orbital locator (LOL): 0.3074198210E+00 + Local information entropy: 0.1981550768E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2610503293E+00 + Sign(lambda2)*rho: -0.6553240857E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5296761836E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5223171274E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1045134232E-01 + Wavefunction value for orbital 1 : -0.1209123668E-05 + Average local ionization energy (ALIE): 0.6298814902E+00 + Delta-g (under promolecular approximation): 0.1262738477E+00 + Delta-g (under Hirshfeld partition): 0.1625823613E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6368354533E+02 + ESP from electrons: -0.5149956815E+02 + Total ESP: 0.1218397718E+02 a.u. ( 0.3315429E+03 eV, 0.7645568E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5898059818E-16 -0.1023486851E-15 -0.1110223025E-15 + Norm of gradient is: 0.1621108138E-15 + + Components of Laplacian in x/y/z are: + 0.4990047705E-01 0.6641616532E-01 0.1497004440E+00 + Total: 0.2660170863E+00 + + Hessian matrix: + 0.4990047705E-01 -0.1489696549E+00 -0.1794371640E+00 + -0.1489696549E+00 0.6641616532E-01 0.1980554850E+00 + -0.1794371640E+00 0.1980554850E+00 0.1497004440E+00 + Eigenvalues of Hessian: -0.9495441672E-01 -0.8632512849E-01 0.4472966316E+00 + Eigenvectors(columns) of Hessian: + -0.2330416503E+00 0.8303784718E+00 -0.5061256591E+00 + -0.8323435341E+00 0.9882202870E-01 0.5453791781E+00 + 0.5028874929E+00 0.5483664835E+00 0.6681305032E+00 + Determinant of Hessian: 0.3666469119E-02 + Ellipticity of electron density: 0.099963 + eta index: 0.212285 + + ---------------- CP 54, Type (3,-1) ---------------- + Position (Bohr): 2.262774460629 0.461066400621 -2.254153007220 + Position (Angstrom): 1.197408677978 0.243985831922 -1.192846401309 + Density of all electrons: 0.5097807016E-01 + Density of Alpha electrons: 0.2548903508E-01 + Density of Beta electrons: 0.2548903508E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4553635672E-01 + G(r) in X,Y,Z: 0.2118277265E-01 0.5008158848E-02 0.1934542522E-01 + Hamiltonian kinetic energy K(r): 0.2002173950E-02 + Potential energy density V(r): -0.4753853067E-01 + Energy density E(r) or H(r): -0.2002173950E-02 + Laplacian of electron density: 0.1741367311E+00 + Electron localization function (ELF): 0.1633287708E+00 + Localized orbital locator (LOL): 0.3064830065E+00 + Local information entropy: 0.1587848787E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2393562722E+00 + Sign(lambda2)*rho: -0.5097807016E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4415764841E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1109331288E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4294109016E-02 + Wavefunction value for orbital 1 : 0.1348987490E-05 + Average local ionization energy (ALIE): 0.5645438157E+00 + Delta-g (under promolecular approximation): 0.7503651781E-01 + Delta-g (under Hirshfeld partition): 0.1123452564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6210734980E+02 + ESP from electrons: -0.5044838254E+02 + Total ESP: 0.1165896726E+02 a.u. ( 0.3172566E+03 eV, 0.7316119E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2602085214E-16 0.2168404345E-17 0.2428612866E-16 + Norm of gradient is: 0.3565953966E-16 + + Components of Laplacian in x/y/z are: + 0.1296417730E+00 -0.5653835365E-01 0.1010333118E+00 + Total: 0.1741367311E+00 + + Hessian matrix: + 0.1296417730E+00 0.8695997764E-02 -0.1777190118E+00 + 0.8695997764E-02 -0.5653835365E-01 -0.7460205804E-02 + -0.1777190118E+00 -0.7460205804E-02 0.1010333118E+00 + Eigenvalues of Hessian: -0.6298446306E-01 -0.5688408980E-01 0.2940052839E+00 + Eigenvectors(columns) of Hessian: + 0.6781813136E+00 -0.2222066428E-01 -0.7345586076E+00 + -0.6803182865E-01 -0.9971488810E+00 -0.3264627786E-01 + 0.7317388716E+00 -0.7211346093E-01 0.6777594504E+00 + Determinant of Hessian: 0.1053366204E-02 + Ellipticity of electron density: 0.107242 + eta index: 0.214229 + + ---------------- CP 55, Type (3,-1) ---------------- + Connected atoms: 28(O ) -- 56(H ) + Position (Bohr): 2.531430381959 1.861580607392 2.552183710372 + Position (Angstrom): 1.339575269120 0.985106033691 1.350557457567 + Density of all electrons: 0.3230990339E-01 + Density of Alpha electrons: 0.1615495170E-01 + Density of Beta electrons: 0.1615495170E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2597325359E-01 + G(r) in X,Y,Z: 0.2595469191E-02 0.1167435291E-01 0.1170343149E-01 + Hamiltonian kinetic energy K(r): -0.9199583024E-03 + Potential energy density V(r): -0.2505329529E-01 + Energy density E(r) or H(r): 0.9199583024E-03 + Laplacian of electron density: 0.1075728476E+00 + Electron localization function (ELF): 0.1159677157E+00 + Localized orbital locator (LOL): 0.2659622777E+00 + Local information entropy: 0.1059762766E-02 + Reduced density gradient (RDG): 0.5628821612E-15 + Reduced density gradient with promolecular approximation: 0.2842960919E+00 + Sign(lambda2)*rho: -0.3230990339E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3984515298E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3587147923E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2114655266E-02 + Wavefunction value for orbital 1 : 0.1298262029E-05 + Average local ionization energy (ALIE): 0.5038876358E+00 + Delta-g (under promolecular approximation): 0.6778331493E-01 + Delta-g (under Hirshfeld partition): 0.6451673633E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5039567799E+02 + ESP from electrons: -0.4347978212E+02 + Total ESP: 0.6915895873E+01 a.u. ( 0.1881911E+03 eV, 0.4339794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1214306433E-16 -0.2862293735E-16 0.1767249541E-16 + Norm of gradient is: 0.3576371972E-16 + + Components of Laplacian in x/y/z are: + -0.3510654722E-01 0.6614229954E-01 0.7653709527E-01 + Total: 0.1075728476E+00 + + Hessian matrix: + -0.3510654722E-01 0.2534902885E-01 -0.2185041537E-01 + 0.2534902885E-01 0.6614229954E-01 -0.1120536947E+00 + -0.2185041537E-01 -0.1120536947E+00 0.7653709527E-01 + Eigenvalues of Hessian: -0.4368610992E-01 -0.3721815509E-01 0.1884771126E+00 + Eigenvectors(columns) of Hessian: + 0.6568578732E+00 0.7394706988E+00 -0.1473798498E+00 + -0.6074118432E+00 0.4031288745E+00 -0.6844983297E+00 + -0.4467533852E+00 0.5391383832E+00 0.7139616352E+00 + Determinant of Hessian: 0.3064480310E-03 + Ellipticity of electron density: 0.173785 + eta index: 0.231785 + + ---------------- CP 56, Type (3,-1) ---------------- + Position (Bohr): 1.747278729452 1.977375393671 0.265731537199 + Position (Angstrom): 0.924620084721 1.046381995731 0.140619073704 + Density of all electrons: 0.6514843051E-01 + Density of Alpha electrons: 0.3257421526E-01 + Density of Beta electrons: 0.3257421526E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7483700411E-01 + G(r) in X,Y,Z: 0.2365465918E-01 0.3743095656E-01 0.1375138837E-01 + Hamiltonian kinetic energy K(r): 0.1889521211E-02 + Potential energy density V(r): -0.7672652532E-01 + Energy density E(r) or H(r): -0.1889521211E-02 + Laplacian of electron density: 0.2917899316E+00 + Electron localization function (ELF): 0.1406959836E+00 + Localized orbital locator (LOL): 0.2881005629E+00 + Local information entropy: 0.1971327287E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2752168984E+00 + Sign(lambda2)*rho: -0.6514843051E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5506688781E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4142904627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8755305546E-02 + Wavefunction value for orbital 1 : -0.4444147580E-05 + Average local ionization energy (ALIE): 0.6603648106E+00 + Delta-g (under promolecular approximation): 0.1290144582E+00 + Delta-g (under Hirshfeld partition): 0.1614046026E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6380641828E+02 + ESP from electrons: -0.5150487579E+02 + Total ESP: 0.1230154249E+02 a.u. ( 0.3347420E+03 eV, 0.7719341E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6418476861E-16 0.9454242944E-16 0.1561251128E-16 + Norm of gradient is: 0.1153330221E-15 + + Components of Laplacian in x/y/z are: + 0.8960905891E-01 0.2162933245E+00 -0.1411245184E-01 + Total: 0.2917899316E+00 + + Hessian matrix: + 0.8960905891E-01 0.2255820562E+00 0.1132411190E+00 + 0.2255820562E+00 0.2162933245E+00 0.1437043304E+00 + 0.1132411190E+00 0.1437043304E+00 -0.1411245184E-01 + Eigenvalues of Hessian: -0.8685664248E-01 -0.7947455150E-01 0.4581211256E+00 + Eigenvectors(columns) of Hessian: + -0.5902173178E+00 0.5764909584E+00 0.5650678655E+00 + 0.5750497896E-01 -0.6681915035E+00 0.7417636363E+00 + 0.8051935762E+00 0.4702959596E+00 0.3612270965E+00 + Determinant of Hessian: 0.3162360976E-02 + Ellipticity of electron density: 0.092886 + eta index: 0.189593 + + ---------------- CP 57, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 10(C ) + Position (Bohr): 7.017248469594 -0.668874879841 -7.162888523945 + Position (Angstrom): 3.713367973353 -0.353953343357 -3.790437371111 + Density of all electrons: 0.3237073395E+00 + Density of Alpha electrons: 0.1618536697E+00 + Density of Beta electrons: 0.1618536697E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1113015353E+00 + G(r) in X,Y,Z: 0.5462894426E-01 0.1659441066E-01 0.4007818038E-01 + Hamiltonian kinetic energy K(r): 0.3236001916E+00 + Potential energy density V(r): -0.4349017269E+00 + Energy density E(r) or H(r): -0.3236001916E+00 + Laplacian of electron density: -0.8491946253E+00 + Electron localization function (ELF): 0.9393808664E+00 + Localized orbital locator (LOL): 0.7974439731E+00 + Local information entropy: 0.7914780865E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3237073395E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299323829E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8460942936E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6724267490E-02 + Wavefunction value for orbital 1 : 0.3898196157E-06 + Average local ionization energy (ALIE): 0.5693261478E+00 + Delta-g (under promolecular approximation): 0.4085573183E+00 + Delta-g (under Hirshfeld partition): 0.5754634038E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061154314E+02 + ESP from electrons: -0.3661654019E+02 + Total ESP: 0.3995002953E+01 a.u. ( 0.1087096E+03 eV, 0.2506904E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1682681772E-15 0.6591949209E-16 0.2081668171E-15 + Norm of gradient is: 0.2756682474E-15 + + Components of Laplacian in x/y/z are: + -0.5576328128E+00 0.4258470168E-01 -0.3341465142E+00 + Total: -0.8491946253E+00 + + Hessian matrix: + -0.5576328128E+00 0.1722742333E+00 -0.4590480265E-01 + 0.1722742333E+00 0.4258470168E-01 -0.4264167648E+00 + -0.4590480265E-01 -0.4264167648E+00 -0.3341465142E+00 + Eigenvalues of Hessian: -0.6564368281E+00 -0.5448030558E+00 0.3520452586E+00 + Eigenvectors(columns) of Hessian: + 0.6212923880E+00 -0.7617439760E+00 -0.1836896393E+00 + -0.5139392206E+00 -0.2191854749E+00 -0.8293516776E+00 + -0.5914915436E+00 -0.6096751943E+00 0.5276683724E+00 + Determinant of Hessian: 0.1259015198E+00 + Ellipticity of electron density: 0.204907 + eta index: 1.864638 + + ---------------- CP 58, Type (3,-1) ---------------- + Position (Bohr): -0.694669072746 1.934205121258 -2.126766820204 + Position (Angstrom): -0.367603042416 1.023537271382 -1.125436534157 + Density of all electrons: 0.6085375623E-01 + Density of Alpha electrons: 0.3042687812E-01 + Density of Beta electrons: 0.3042687812E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4944000764E-01 + G(r) in X,Y,Z: 0.1123974550E-01 0.1989664017E-01 0.1830362198E-01 + Hamiltonian kinetic energy K(r): 0.6353837799E-02 + Potential energy density V(r): -0.5579384544E-01 + Energy density E(r) or H(r): -0.6353837799E-02 + Laplacian of electron density: 0.1723446794E+00 + Electron localization function (ELF): 0.2300782941E+00 + Localized orbital locator (LOL): 0.3534902583E+00 + Local information entropy: 0.1856410552E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1139620665E+00 + Sign(lambda2)*rho: -0.6085375623E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5047268624E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2395937355E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4637267355E-02 + Wavefunction value for orbital 1 : 0.6193224214E-05 + Average local ionization energy (ALIE): 0.5571711672E+00 + Delta-g (under promolecular approximation): 0.1036100393E+00 + Delta-g (under Hirshfeld partition): 0.1424140005E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6143169123E+02 + ESP from electrons: -0.4966605988E+02 + Total ESP: 0.1176563135E+02 a.u. ( 0.3201591E+03 eV, 0.7383051E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.5204170428E-17 -0.5204170428E-17 + Norm of gradient is: 0.1884392033E-16 + + Components of Laplacian in x/y/z are: + -0.8120919185E-02 0.1045154213E+00 0.7595017720E-01 + Total: 0.1723446794E+00 + + Hessian matrix: + -0.8120919185E-02 -0.1155564844E+00 0.1063237657E+00 + -0.1155564844E+00 0.1045154213E+00 -0.1745439005E+00 + 0.1063237657E+00 -0.1745439005E+00 0.7595017720E-01 + Eigenvalues of Hessian: -0.8489674522E-01 -0.7959918866E-01 0.3368406132E+00 + Eigenvectors(columns) of Hessian: + 0.1881454251E-01 0.9099451680E+00 -0.4143015862E+00 + 0.6837181791E+00 0.2906319744E+00 0.6693747135E+00 + 0.7295035741E+00 -0.2958595051E+00 -0.6166779456E+00 + Determinant of Hessian: 0.2276271867E-02 + Ellipticity of electron density: 0.066553 + eta index: 0.252038 + + ---------------- CP 59, Type (3,+1) ---------------- + Position (Bohr): 5.588016318733 0.440374190868 -5.791978074802 + Position (Angstrom): 2.957050890028 0.233035986077 -3.064982803235 + Density of all electrons: 0.2246434422E-01 + Density of Alpha electrons: 0.1123217211E-01 + Density of Beta electrons: 0.1123217211E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3564282906E-01 + G(r) in X,Y,Z: 0.8375259081E-02 0.1684991102E-01 0.1041765895E-01 + Hamiltonian kinetic energy K(r): -0.9886868345E-02 + Potential energy density V(r): -0.2575596071E-01 + Energy density E(r) or H(r): 0.9886868345E-02 + Laplacian of electron density: 0.1821187896E+00 + Electron localization function (ELF): 0.2032407407E-01 + Localized orbital locator (LOL): 0.1259307621E+00 + Local information entropy: 0.7664107245E-03 + Reduced density gradient (RDG): 0.9075781678E-15 + Reduced density gradient with promolecular approximation: 0.7986262952E-02 + Sign(lambda2)*rho: 0.2246434422E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5782473366E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2410759417E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1798038279E-02 + Wavefunction value for orbital 1 : 0.4346192738E-06 + Average local ionization energy (ALIE): 0.6829985163E+00 + Delta-g (under promolecular approximation): 0.9482810542E-01 + Delta-g (under Hirshfeld partition): 0.4654215046E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4336011958E+02 + ESP from electrons: -0.3931935376E+02 + Total ESP: 0.4040765818E+01 a.u. ( 0.1099548E+03 eV, 0.2535621E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1127570259E-16 0.3295974604E-16 0.9540979118E-17 + Norm of gradient is: 0.3611809257E-16 + + Components of Laplacian in x/y/z are: + 0.3069968937E-01 0.1021632259E+00 0.4925587430E-01 + Total: 0.1821187896E+00 + + Hessian matrix: + 0.3069968937E-01 -0.2541087568E-01 -0.5273139621E-01 + -0.2541087568E-01 0.1021632259E+00 -0.1271612224E-01 + -0.5273139621E-01 -0.1271612224E-01 0.4925587430E-01 + Eigenvalues of Hessian: -0.1984434208E-01 0.9114259615E-01 0.1108205355E+00 + Eigenvectors(columns) of Hessian: + -0.7551138390E+00 -0.5342309279E+00 0.3800005339E+00 + -0.2215774980E+00 -0.3375504152E+00 -0.9148568902E+00 + -0.6170141834E+00 0.7750206661E+00 -0.1365154375E+00 + Determinant of Hessian: -0.2004372079E-03 + Ellipticity of electron density: -1.217729 + eta index: 0.179067 + + ---------------- CP 60, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 26(O ) + Position (Bohr): -1.966949449257 4.202943429513 2.590109445318 + Position (Angstrom): -1.040864823545 2.224101881613 1.370626892207 + Density of all electrons: 0.3360701384E+00 + Density of Alpha electrons: 0.1680350692E+00 + Density of Beta electrons: 0.1680350692E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4986987039E+00 + G(r) in X,Y,Z: 0.1316977382E+00 0.2295842229E+00 0.1374167429E+00 + Hamiltonian kinetic energy K(r): 0.5612385977E+00 + Potential energy density V(r): -0.1059937302E+01 + Energy density E(r) or H(r): -0.5612385977E+00 + Laplacian of electron density: -0.2501595751E+00 + Electron localization function (ELF): 0.4665911973E+00 + Localized orbital locator (LOL): 0.4832819197E+00 + Local information entropy: 0.8171419097E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3360701384E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3294297486E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7111711608E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3745909737E-02 + Wavefunction value for orbital 1 : -0.7774006216E-05 + Average local ionization energy (ALIE): 0.1072133779E+01 + Delta-g (under promolecular approximation): 0.3476852999E+00 + Delta-g (under Hirshfeld partition): 0.4528981680E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5242099661E+02 + ESP from electrons: -0.4534444137E+02 + Total ESP: 0.7076555235E+01 a.u. ( 0.1925629E+03 eV, 0.4440609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 0.1576516695E-13 0.4257011410E-14 + Norm of gradient is: 0.1632998656E-13 + + Components of Laplacian in x/y/z are: + -0.7681748918E+00 0.1139178479E+01 -0.6211631619E+00 + Total: -0.2501595751E+00 + + Hessian matrix: + -0.7681748918E+00 -0.9915720509E-02 0.1819008943E-02 + -0.9915720509E-02 0.1139178479E+01 0.5191597754E+00 + 0.1819008943E-02 0.5191597754E+00 -0.6211631619E+00 + Eigenvalues of Hessian: -0.7706606759E+00 -0.7604213788E+00 0.1280922480E+01 + Eigenvectors(columns) of Hessian: + 0.8724399520E+00 0.4887012023E+00 -0.4434523363E-02 + 0.1324118861E+00 -0.2276307533E+00 0.9647027172E+00 + -0.4704419438E+00 0.8422323759E+00 0.2633040115E+00 + Determinant of Hessian: 0.7506549707E+00 + Ellipticity of electron density: 0.013465 + eta index: 0.601645 + + ---------------- CP 61, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 34(H ) + Position (Bohr): -5.044002861553 5.120350856150 4.482569865967 + Position (Angstrom): -2.669171366063 2.709572984902 2.372073819350 + Density of all electrons: 0.2789194095E+00 + Density of Alpha electrons: 0.1394597047E+00 + Density of Beta electrons: 0.1394597047E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4071262491E-01 + G(r) in X,Y,Z: 0.1403881690E-01 0.8899268979E-02 0.1777453904E-01 + Hamiltonian kinetic energy K(r): 0.3016496820E+00 + Potential energy density V(r): -0.3423623069E+00 + Energy density E(r) or H(r): -0.3016496820E+00 + Laplacian of electron density: -0.1043748228E+01 + Electron localization function (ELF): 0.9860099312E+00 + Localized orbital locator (LOL): 0.8935859543E+00 + Local information entropy: 0.6970189231E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789194095E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1812221408E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7896807252E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9805385533E-02 + Wavefunction value for orbital 1 : -0.1153169394E-04 + Average local ionization energy (ALIE): 0.4455613787E+00 + Delta-g (under promolecular approximation): 0.2957060266E+00 + Delta-g (under Hirshfeld partition): 0.5124679160E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3755059965E+02 + ESP from electrons: -0.3355333498E+02 + Total ESP: 0.3997264674E+01 a.u. ( 0.1087711E+03 eV, 0.2508324E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1561251128E-16 0.1439820485E-15 0.4423544864E-16 + Norm of gradient is: 0.1514310263E-15 + + Components of Laplacian in x/y/z are: + -0.3373460210E+00 -0.1275485301E+00 -0.5788536773E+00 + Total: -0.1043748228E+01 + + Hessian matrix: + -0.3373460210E+00 0.4491909104E+00 -0.2010024292E+00 + 0.4491909104E+00 -0.1275485301E+00 -0.2563718336E+00 + -0.2010024292E+00 -0.2563718336E+00 -0.5788536773E+00 + Eigenvalues of Hessian: -0.6955692632E+00 -0.6920246063E+00 0.3438456410E+00 + Eigenvectors(columns) of Hessian: + 0.3934515591E+00 -0.7087096829E+00 -0.5855992282E+00 + -0.6182437009E+00 0.2674648735E+00 -0.7390786614E+00 + -0.6804194272E+00 -0.6528346857E+00 0.3329208258E+00 + Determinant of Hessian: 0.1655104588E+00 + Ellipticity of electron density: 0.005122 + eta index: 2.022911 + + ---------------- CP 62, Type (3,+1) ---------------- + Position (Bohr): 0.397273331562 3.838711809643 1.671167897565 + Position (Angstrom): 0.210227993562 2.031358808887 0.884343966984 + Density of all electrons: 0.1507516306E-01 + Density of Alpha electrons: 0.7537581532E-02 + Density of Beta electrons: 0.7537581532E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1697934634E-01 + G(r) in X,Y,Z: 0.8666883413E-02 0.6203725651E-02 0.2108737277E-02 + Hamiltonian kinetic energy K(r): -0.2596565204E-02 + Potential energy density V(r): -0.1438278114E-01 + Energy density E(r) or H(r): 0.2596565204E-02 + Laplacian of electron density: 0.7830364619E-01 + Electron localization function (ELF): 0.2360210470E-01 + Localized orbital locator (LOL): 0.1346240021E+00 + Local information entropy: 0.5361027078E-03 + Reduced density gradient (RDG): 0.7087584729E-15 + Reduced density gradient with promolecular approximation: 0.3197668979E+00 + Sign(lambda2)*rho: 0.1507516306E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2779641406E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8105516473E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1481675768E-02 + Wavefunction value for orbital 1 : 0.2998748037E-06 + Average local ionization energy (ALIE): 0.5254441913E+00 + Delta-g (under promolecular approximation): 0.3820379637E-01 + Delta-g (under Hirshfeld partition): 0.3003603929E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5223479073E+02 + ESP from electrons: -0.4553209073E+02 + Total ESP: 0.6702700001E+01 a.u. ( 0.1823897E+03 eV, 0.4206011E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-17 -0.1214306433E-16 -0.2358139725E-17 + Norm of gradient is: 0.1249096073E-16 + + Components of Laplacian in x/y/z are: + 0.5412720131E-01 0.2850454271E-01 -0.4328097837E-02 + Total: 0.7830364619E-01 + + Hessian matrix: + 0.5412720131E-01 0.5839063249E-02 -0.1816540757E-01 + 0.5839063249E-02 0.2850454271E-01 0.5490497916E-02 + -0.1816540757E-01 0.5490497916E-02 -0.4328097837E-02 + Eigenvalues of Hessian: -0.1072798039E-01 0.2916923390E-01 0.5986239267E-01 + Eigenvectors(columns) of Hessian: + 0.2800858426E+00 -0.8021879883E-01 -0.9566174079E+00 + -0.1738115702E+00 0.9757949442E+00 -0.1327168598E+00 + 0.9441088173E+00 0.2034432872E+00 0.2593633937E+00 + Determinant of Hessian: -0.1873255712E-04 + Ellipticity of electron density: -1.367784 + eta index: 0.179211 + + ---------------- CP 63, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 13(N ) + Position (Bohr): 4.245679251533 1.849587782189 -4.667507128828 + Position (Angstrom): 2.246716704715 0.978759703899 -2.469938404303 + Density of all electrons: 0.3422932705E+00 + Density of Alpha electrons: 0.1711466353E+00 + Density of Beta electrons: 0.1711466353E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3477901194E+00 + G(r) in X,Y,Z: 0.1123593798E+00 0.1193296619E+00 0.1161010778E+00 + Hamiltonian kinetic energy K(r): 0.5755151316E+00 + Potential energy density V(r): -0.9233052511E+00 + Energy density E(r) or H(r): -0.5755151316E+00 + Laplacian of electron density: -0.9109000487E+00 + Electron localization function (ELF): 0.6565852923E+00 + Localized orbital locator (LOL): 0.5803196364E+00 + Local information entropy: 0.8299977152E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3422932705E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3117176517E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2134663705E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1102443239E-01 + Wavefunction value for orbital 1 : -0.5262594748E-06 + Average local ionization energy (ALIE): 0.8384269467E+00 + Delta-g (under promolecular approximation): 0.3194667436E+00 + Delta-g (under Hirshfeld partition): 0.4511090982E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5073751077E+02 + ESP from electrons: -0.4410204494E+02 + Total ESP: 0.6635465831E+01 a.u. ( 0.1805602E+03 eV, 0.4163821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4597017211E-16 -0.1734723476E-15 0.1630640067E-15 + Norm of gradient is: 0.2424784164E-15 + + Components of Laplacian in x/y/z are: + -0.6587061035E+00 0.1195879996E+00 -0.3717819448E+00 + Total: -0.9109000487E+00 + + Hessian matrix: + -0.6587061035E+00 0.2121186382E+00 -0.9675269719E-01 + 0.2121186382E+00 0.1195879996E+00 -0.5323486436E+00 + -0.9675269719E-01 -0.5323486436E+00 -0.3717819448E+00 + Eigenvalues of Hessian: -0.7408908997E+00 -0.6759981926E+00 0.5059890436E+00 + Eigenvectors(columns) of Hessian: + -0.6502801166E+00 -0.7343638564E+00 -0.1945391898E+00 + 0.5091326931E+00 -0.2312153779E+00 -0.8290496667E+00 + 0.5638436581E+00 -0.6381607755E+00 0.5242434108E+00 + Determinant of Hessian: 0.2534200126E+00 + Ellipticity of electron density: 0.095995 + eta index: 1.464243 + + ---------------- CP 64, Type (3,-1) ---------------- + Connected atoms: 19(H ) -- 10(C ) + Position (Bohr): 8.067684297440 0.382816415334 -8.846295277268 + Position (Angstrom): 4.269234674965 0.202577722954 -4.681257861649 + Density of all electrons: 0.2843572431E+00 + Density of Alpha electrons: 0.1421786216E+00 + Density of Beta electrons: 0.1421786216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3858846373E-01 + G(r) in X,Y,Z: 0.1158901510E-01 0.1863657429E-01 0.8362874329E-02 + Hamiltonian kinetic energy K(r): 0.3092862196E+00 + Potential energy density V(r): -0.3478746833E+00 + Energy density E(r) or H(r): -0.3092862196E+00 + Laplacian of electron density: -0.1082791023E+01 + Electron localization function (ELF): 0.9881887700E+00 + Localized orbital locator (LOL): 0.9014704354E+00 + Local information entropy: 0.7086187443E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843572431E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833084472E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1643950241E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7193204770E-02 + Wavefunction value for orbital 1 : 0.8716303707E-06 + Average local ionization energy (ALIE): 0.4903666975E+00 + Delta-g (under promolecular approximation): 0.2913541975E+00 + Delta-g (under Hirshfeld partition): 0.5161290702E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3368859985E+02 + ESP from electrons: -0.3028539204E+02 + Total ESP: 0.3403207809E+01 a.u. ( 0.9260599E+02 eV, 0.2135547E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5620504062E-15 0.1474514955E-16 0.4544975507E-15 + Norm of gradient is: 0.7229703328E-15 + + Components of Laplacian in x/y/z are: + -0.2948210624E+00 -0.7199548375E+00 -0.6801512341E-01 + Total: -0.1082791023E+01 + + Hessian matrix: + -0.2948210624E+00 -0.8727720927E-02 -0.5252199209E+00 + -0.8727720927E-02 -0.7199548375E+00 0.1125662945E-01 + -0.5252199209E+00 0.1125662945E-01 -0.6801512341E-01 + Eigenvalues of Hessian: -0.7201965786E+00 -0.7186880051E+00 0.3560935603E+00 + Eigenvectors(columns) of Hessian: + 0.1380586159E+00 -0.7658577545E+00 -0.6280141069E+00 + -0.9821006213E+00 -0.1878915813E+00 0.1323341614E-01 + 0.1281334780E+00 -0.6149460575E+00 0.7780894282E+00 + Determinant of Hessian: 0.1843128312E+00 + Ellipticity of electron density: 0.002099 + eta index: 2.022493 + + ---------------- CP 65, Type (3,+1) ---------------- + Position (Bohr): 1.492683775770 2.812895216688 -3.939396660069 + Position (Angstrom): 0.789894237222 1.488520045329 -2.084638937216 + Density of all electrons: 0.6582559622E-02 + Density of Alpha electrons: 0.3291279811E-02 + Density of Beta electrons: 0.3291279811E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5058209989E-02 + G(r) in X,Y,Z: 0.3251777272E-02 0.1194554610E-02 0.6118781063E-03 + Hamiltonian kinetic energy K(r): -0.1248492201E-02 + Potential energy density V(r): -0.3809717787E-02 + Energy density E(r) or H(r): 0.1248492201E-02 + Laplacian of electron density: 0.2522680876E-01 + Electron localization function (ELF): 0.1686643016E-01 + Localized orbital locator (LOL): 0.1160135407E+00 + Local information entropy: 0.2538514624E-03 + Reduced density gradient (RDG): 0.7724272070E-15 + Reduced density gradient with promolecular approximation: 0.3739057475E+00 + Sign(lambda2)*rho: 0.6582559622E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1261791224E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3518252682E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3963052188E-03 + Wavefunction value for orbital 1 : -0.1975222940E-05 + Average local ionization energy (ALIE): 0.4292118206E+00 + Delta-g (under promolecular approximation): 0.1351509459E-01 + Delta-g (under Hirshfeld partition): 0.1135640192E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4871229327E+02 + ESP from electrons: -0.4210478642E+02 + Total ESP: 0.6607506859E+01 a.u. ( 0.1797994E+03 eV, 0.4146277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4987329993E-17 0.2168404345E-17 0.1572093150E-17 + Norm of gradient is: 0.5660999447E-17 + + Components of Laplacian in x/y/z are: + 0.2331193062E-01 0.3092954184E-02 -0.1178076042E-02 + Total: 0.2522680876E-01 + + Hessian matrix: + 0.2331193062E-01 -0.1079284585E-02 -0.7504395523E-02 + -0.1079284585E-02 0.3092954184E-02 -0.1850006937E-02 + -0.7504395523E-02 -0.1850006937E-02 -0.1178076042E-02 + Eigenvalues of Hessian: -0.3909545229E-02 0.3694840381E-02 0.2544151361E-01 + Eigenvectors(columns) of Hessian: + 0.2652584881E+00 -0.5441083165E-01 -0.9626408447E+00 + 0.2842878563E+00 0.9584344271E+00 0.2416327211E-01 + 0.9213133828E+00 -0.2800766151E+00 0.2697012057E+00 + Determinant of Hessian: -0.3675063679E-06 + Ellipticity of electron density: -2.058109 + eta index: 0.153668 + + ---------------- CP 66, Type (3,+1) ---------------- + Position (Bohr): -1.599852378228 4.290996309829 -0.075794733967 + Position (Angstrom): -0.846605419367 2.270697459230 -0.040108845922 + Density of all electrons: 0.1151529168E-01 + Density of Alpha electrons: 0.5757645841E-02 + Density of Beta electrons: 0.5757645841E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1074491516E-01 + G(r) in X,Y,Z: 0.9690314327E-03 0.3222567875E-02 0.6553315856E-02 + Hamiltonian kinetic energy K(r): -0.1828874195E-02 + Potential energy density V(r): -0.8916040969E-02 + Energy density E(r) or H(r): 0.1828874195E-02 + Laplacian of electron density: 0.5029515744E-01 + Electron localization function (ELF): 0.2398624580E-01 + Localized orbital locator (LOL): 0.1356302949E+00 + Local information entropy: 0.4207454054E-03 + Reduced density gradient (RDG): 0.1069325294E-14 + Reduced density gradient with promolecular approximation: 0.2144199317E+00 + Sign(lambda2)*rho: 0.1151529168E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2057996156E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8947333188E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8738463505E-03 + Wavefunction value for orbital 1 : 0.5944986872E-06 + Average local ionization energy (ALIE): 0.5187863961E+00 + Delta-g (under promolecular approximation): 0.3191939802E-01 + Delta-g (under Hirshfeld partition): 0.2404958374E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5017586899E+02 + ESP from electrons: -0.4384935380E+02 + Total ESP: 0.6326515187E+01 a.u. ( 0.1721532E+03 eV, 0.3969952E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2276824562E-17 -0.1062518129E-16 0.1344410694E-16 + Norm of gradient is: 0.1728648081E-16 + + Components of Laplacian in x/y/z are: + -0.7271923712E-02 0.1174058145E-01 0.4582649970E-01 + Total: 0.5029515744E-01 + + Hessian matrix: + -0.7271923712E-02 0.2709346003E-02 -0.6349888856E-02 + 0.2709346003E-02 0.1174058145E-01 -0.1657481891E-01 + -0.6349888856E-02 -0.1657481891E-01 0.4582649970E-01 + Eigenvalues of Hessian: -0.8059089346E-02 0.5010982262E-02 0.5334326452E-01 + Eigenvectors(columns) of Hessian: + 0.9935364742E+00 0.9120611168E-02 -0.1131463163E+00 + -0.5110259411E-01 0.9259839157E+00 -0.3740886429E+00 + 0.1013597520E+00 0.3774527815E+00 0.9204648817E+00 + Determinant of Hessian: -0.2154211928E-05 + Ellipticity of electron density: -2.608285 + eta index: 0.151080 + + ---------------- CP 67, Type (3,+3) ---------------- + Position (Bohr): -0.036341964144 4.144450885979 -0.087619097997 + Position (Angstrom): -0.019231339225 2.193148960567 -0.046366029900 + Density of all electrons: 0.7499846549E-02 + Density of Alpha electrons: 0.3749923275E-02 + Density of Beta electrons: 0.3749923275E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7288257526E-02 + G(r) in X,Y,Z: 0.2358800403E-02 0.2479265085E-02 0.2450192038E-02 + Hamiltonian kinetic energy K(r): -0.1122090632E-02 + Potential energy density V(r): -0.6166166894E-02 + Energy density E(r) or H(r): 0.1122090632E-02 + Laplacian of electron density: 0.3364139263E-01 + Electron localization function (ELF): 0.1261899693E-01 + Localized orbital locator (LOL): 0.1016928385E+00 + Local information entropy: 0.2856809370E-03 + Reduced density gradient (RDG): 0.3140520188E-15 + Reduced density gradient with promolecular approximation: 0.2571265989E+00 + Sign(lambda2)*rho: 0.7499846549E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1628631652E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4476070150E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6457782030E-03 + Wavefunction value for orbital 1 : -0.9524863030E-05 + Average local ionization energy (ALIE): 0.5185323543E+00 + Delta-g (under promolecular approximation): 0.2111235746E-01 + Delta-g (under Hirshfeld partition): 0.1395940895E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5302669743E+02 + ESP from electrons: -0.4575110309E+02 + Total ESP: 0.7275594346E+01 a.u. ( 0.1979790E+03 eV, 0.4565508E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4336808690E-18 0.2602085214E-17 -0.1734723476E-17 + Norm of gradient is: 0.3157244383E-17 + + Components of Laplacian in x/y/z are: + 0.1110263384E-01 0.1058624321E-01 0.1195251558E-01 + Total: 0.3364139263E-01 + + Hessian matrix: + 0.1110263384E-01 -0.1148451719E-02 0.4716180242E-02 + -0.1148451719E-02 0.1058624321E-01 -0.2607997976E-02 + 0.4716180242E-02 -0.2607997976E-02 0.1195251558E-01 + Eigenvalues of Hessian: 0.6540129647E-02 0.9748459055E-02 0.1735280393E-01 + Eigenvectors(columns) of Hessian: + -0.6596994449E+00 0.4506684339E+00 0.6014105130E+00 + 0.2658432461E+00 0.8884471227E+00 -0.3741511441E+00 + 0.7029395500E+00 0.8694637908E-01 0.7059152330E+00 + Determinant of Hessian: 0.1106348596E-05 + Ellipticity of electron density: -0.329111 + eta index: 0.376892 + + ---------------- CP 68, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 27(C ) + Position (Bohr): -3.174047236051 5.569160628221 3.456074757944 + Position (Angstrom): -1.679633463648 2.947072888313 1.828876001081 + Density of all electrons: 0.2535772181E+00 + Density of Alpha electrons: 0.1267886091E+00 + Density of Beta electrons: 0.1267886091E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6078919753E-01 + G(r) in X,Y,Z: 0.1349714988E-01 0.2331038234E-01 0.2398166531E-01 + Hamiltonian kinetic energy K(r): 0.2079119523E+00 + Potential energy density V(r): -0.2687011499E+00 + Energy density E(r) or H(r): -0.2079119523E+00 + Laplacian of electron density: -0.5884910192E+00 + Electron localization function (ELF): 0.9583622329E+00 + Localized orbital locator (LOL): 0.8275373556E+00 + Local information entropy: 0.6424404326E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2535772181E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806627019E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4091339262E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6430583976E-02 + Wavefunction value for orbital 1 : -0.5029369952E-05 + Average local ionization energy (ALIE): 0.5022176852E+00 + Delta-g (under promolecular approximation): 0.3102121754E+00 + Delta-g (under Hirshfeld partition): 0.4721584664E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4303906592E+02 + ESP from electrons: -0.3862810885E+02 + Total ESP: 0.4410957078E+01 a.u. ( 0.1200282E+03 eV, 0.2767920E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6938893904E-17 0.1040834086E-15 -0.2558717127E-16 + Norm of gradient is: 0.1074067387E-15 + + Components of Laplacian in x/y/z are: + 0.6254720124E-01 -0.3487478490E+00 -0.3022903715E+00 + Total: -0.5884910192E+00 + + Hessian matrix: + 0.6254720124E-01 -0.2589798487E+00 -0.2795268094E+00 + -0.2589798487E+00 -0.3487478490E+00 0.1333166713E+00 + -0.2795268094E+00 0.1333166713E+00 -0.3022903715E+00 + Eigenvalues of Hessian: -0.4738823205E+00 -0.4521099476E+00 0.3375012489E+00 + Eigenvectors(columns) of Hessian: + -0.4575731212E+00 0.3647850800E+00 -0.8108999224E+00 + -0.8874111789E+00 -0.2447136169E+00 0.3906618041E+00 + -0.5593065549E-01 0.8983579972E+00 0.4356887314E+00 + Determinant of Hessian: 0.7230860007E-01 + Ellipticity of electron density: 0.048157 + eta index: 1.404091 + + ---------------- CP 69, Type (3,-1) ---------------- + Connected atoms: 10(C ) -- 11(C ) + Position (Bohr): 6.652450479287 1.543450584592 -7.492109464164 + Position (Angstrom): 3.520325190300 0.816758875521 -3.964653590026 + Density of all electrons: 0.2976078332E+00 + Density of Alpha electrons: 0.1488039166E+00 + Density of Beta electrons: 0.1488039166E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9332964161E-01 + G(r) in X,Y,Z: 0.3978740918E-01 0.1287976599E-01 0.4066246644E-01 + Hamiltonian kinetic energy K(r): 0.2740494052E+00 + Potential energy density V(r): -0.3673790468E+00 + Energy density E(r) or H(r): -0.2740494052E+00 + Laplacian of electron density: -0.7228790543E+00 + Electron localization function (ELF): 0.9433516208E+00 + Localized orbital locator (LOL): 0.8031967173E+00 + Local information entropy: 0.7367281395E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2976078332E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2131412869E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6775764418E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5674461117E-02 + Wavefunction value for orbital 1 : 0.3177704396E-06 + Average local ionization energy (ALIE): 0.5500241607E+00 + Delta-g (under promolecular approximation): 0.3828209084E+00 + Delta-g (under Hirshfeld partition): 0.5404673912E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3974026536E+02 + ESP from electrons: -0.3584883025E+02 + Total ESP: 0.3891435113E+01 a.u. ( 0.1058913E+03 eV, 0.2441914E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-16 0.6765421556E-16 -0.1318389842E-15 + Norm of gradient is: 0.1491963042E-15 + + Components of Laplacian in x/y/z are: + -0.3414287893E+00 0.1043659018E+00 -0.4858161668E+00 + Total: -0.7228790543E+00 + + Hessian matrix: + -0.3414287893E+00 -0.3496457564E+00 -0.7219688057E-01 + -0.3496457564E+00 0.1043659018E+00 0.2242436252E+00 + -0.7219688057E-01 0.2242436252E+00 -0.4858161668E+00 + Eigenvalues of Hessian: -0.5848967069E+00 -0.4975696273E+00 0.3595872799E+00 + Eigenvectors(columns) of Hessian: + -0.4672535710E+00 -0.7597826989E+00 -0.4521109940E+00 + -0.4788287671E+00 -0.2124092363E+00 0.8518247051E+00 + 0.7432342243E+00 -0.6145018851E+00 0.2645568388E+00 + Determinant of Hessian: 0.1046495485E+00 + Ellipticity of electron density: 0.175507 + eta index: 1.626578 + + ---------------- CP 70, Type (3,+1) ---------------- + Position (Bohr): 0.610099026711 4.216783934294 -0.781418247806 + Position (Angstrom): 0.322850501330 2.231425961330 -0.413508728923 + Density of all electrons: 0.8390695226E-02 + Density of Alpha electrons: 0.4195347613E-02 + Density of Beta electrons: 0.4195347613E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7156470583E-02 + G(r) in X,Y,Z: 0.2807009164E-02 0.2046285228E-02 0.2303176191E-02 + Hamiltonian kinetic energy K(r): -0.9528546013E-03 + Potential energy density V(r): -0.6203615982E-02 + Energy density E(r) or H(r): 0.9528546013E-03 + Laplacian of electron density: 0.3243730074E-01 + Electron localization function (ELF): 0.1890446191E-01 + Localized orbital locator (LOL): 0.1220413502E+00 + Local information entropy: 0.3162025216E-03 + Reduced density gradient (RDG): 0.5362163087E-15 + Reduced density gradient with promolecular approximation: 0.2454290772E+00 + Sign(lambda2)*rho: 0.8390695226E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1552051378E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3828954316E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5958966586E-03 + Wavefunction value for orbital 1 : -0.7324990699E-05 + Average local ionization energy (ALIE): 0.5061441663E+00 + Delta-g (under promolecular approximation): 0.2123508589E-01 + Delta-g (under Hirshfeld partition): 0.1595423795E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5254240343E+02 + ESP from electrons: -0.4529079336E+02 + Total ESP: 0.7251610065E+01 a.u. ( 0.1973263E+03 eV, 0.4550458E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5204170428E-17 0.2168404345E-18 0.5421010862E-19 + Norm of gradient is: 0.5208968070E-17 + + Components of Laplacian in x/y/z are: + 0.1524791188E-01 0.7066915053E-02 0.1012247381E-01 + Total: 0.3243730074E-01 + + Hessian matrix: + 0.1524791188E-01 -0.6245932406E-02 0.1697385280E-01 + -0.6245932406E-02 0.7066915053E-02 -0.3677710991E-02 + 0.1697385280E-01 -0.3677710991E-02 0.1012247381E-01 + Eigenvalues of Hessian: -0.4642536810E-02 0.5175935953E-02 0.3190390159E-01 + Eigenvectors(columns) of Hessian: + -0.6664252754E+00 0.1260824544E+00 0.7348337002E+00 + -0.1246012400E+00 0.9529019844E+00 -0.2765001612E+00 + 0.7350863101E+00 0.2758278863E+00 0.6193279372E+00 + Determinant of Hessian: -0.7666339481E-06 + Ellipticity of electron density: -1.896946 + eta index: 0.145516 + + ---------------- CP 71, Type (3,-1) ---------------- + Connected atoms: 51(N ) -- 52(N ) + Position (Bohr): -1.486324210716 4.203995581690 -3.000957419380 + Position (Angstrom): -0.786528900324 2.224658656567 -1.588038277226 + Density of all electrons: 0.5307254512E+00 + Density of Alpha electrons: 0.2653627256E+00 + Density of Beta electrons: 0.2653627256E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4869502475E+00 + G(r) in X,Y,Z: 0.2406995393E+00 0.5642384111E-01 0.1898268671E+00 + Hamiltonian kinetic energy K(r): 0.8092705788E+00 + Potential energy density V(r): -0.1296220826E+01 + Energy density E(r) or H(r): -0.8092705788E+00 + Laplacian of electron density: -0.1289281325E+01 + Electron localization function (ELF): 0.8079784739E+00 + Localized orbital locator (LOL): 0.6722732072E+00 + Local information entropy: 0.1202576049E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5307254512E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4201671339E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1079022022E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1908866044E-01 + Wavefunction value for orbital 1 : -0.7299403275E-07 + Average local ionization energy (ALIE): 0.8889115661E+00 + Delta-g (under promolecular approximation): 0.7885088486E+00 + Delta-g (under Hirshfeld partition): 0.1058668822E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5292075100E+02 + ESP from electrons: -0.4544410097E+02 + Total ESP: 0.7476650031E+01 a.u. ( 0.2034500E+03 eV, 0.4691673E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1994931997E-16 0.1283695372E-14 0.1422473250E-15 + Norm of gradient is: 0.1291706656E-14 + + Components of Laplacian in x/y/z are: + -0.9933914928E+00 0.4472556795E+00 -0.7431455119E+00 + Total: -0.1289281325E+01 + + Hessian matrix: + -0.9933914928E+00 0.1686481544E+00 0.6368590667E-01 + 0.1686481544E+00 0.4472556795E+00 0.7021144537E+00 + 0.6368590667E-01 0.7021144537E+00 -0.7431455119E+00 + Eigenvalues of Hessian: -0.1071240935E+01 -0.1008666572E+01 0.7906261820E+00 + Eigenvectors(columns) of Hessian: + 0.2122200599E+00 0.9720632091E+00 -0.1002784310E+00 + -0.4294442099E+00 0.5924586321E-03 -0.9030931954E+00 + 0.8778042588E+00 -0.2347184836E+00 -0.4175726484E+00 + Determinant of Hessian: 0.8542912935E+00 + Ellipticity of electron density: 0.062037 + eta index: 1.354927 + + ---------------- CP 72, Type (3,-1) ---------------- + Connected atoms: 21(H ) -- 51(N ) + Position (Bohr): 1.385811963444 3.601036055974 -4.045894591238 + Position (Angstrom): 0.733340109651 1.905586216461 -2.140995215399 + Density of all electrons: 0.6957696530E-02 + Density of Alpha electrons: 0.3478848265E-02 + Density of Beta electrons: 0.3478848265E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5182169373E-02 + G(r) in X,Y,Z: 0.4047898077E-02 0.6038727428E-03 0.5303985536E-03 + Hamiltonian kinetic energy K(r): -0.1134323263E-02 + Potential energy density V(r): -0.4047846110E-02 + Energy density E(r) or H(r): 0.1134323263E-02 + Laplacian of electron density: 0.2526597055E-01 + Electron localization function (ELF): 0.1928416925E-01 + Localized orbital locator (LOL): 0.1231890453E+00 + Local information entropy: 0.2669211291E-03 + Reduced density gradient (RDG): 0.2066232270E-15 + Reduced density gradient with promolecular approximation: 0.2598450212E+00 + Sign(lambda2)*rho: -0.6957696530E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1224780647E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1094244654E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3596260112E-03 + Wavefunction value for orbital 1 : -0.4899012387E-05 + Average local ionization energy (ALIE): 0.4173657488E+00 + Delta-g (under promolecular approximation): 0.1564646363E-01 + Delta-g (under Hirshfeld partition): 0.1278938517E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4614427991E+02 + ESP from electrons: -0.4029404457E+02 + Total ESP: 0.5850235347E+01 a.u. ( 0.1591930E+03 eV, 0.3671081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2059984128E-17 -0.2439454888E-18 0.4336808690E-18 + Norm of gradient is: 0.2119227006E-17 + + Components of Laplacian in x/y/z are: + 0.3026276243E-01 -0.2293951269E-02 -0.2702840614E-02 + Total: 0.2526597055E-01 + + Hessian matrix: + 0.3026276243E-01 0.4513714587E-02 -0.9497294875E-02 + 0.4513714587E-02 -0.2293951269E-02 -0.1015786433E-02 + -0.9497294875E-02 -0.1015786433E-02 -0.2702840614E-02 + Eigenvalues of Hessian: -0.5257475558E-02 -0.2878412314E-02 0.3340185842E-01 + Eigenvectors(columns) of Hessian: + 0.2666380909E+00 0.1037571523E+00 0.9581954821E+00 + -0.7681078648E-01 -0.9887383926E+00 0.1284386784E+00 + 0.9607310922E+00 -0.1078463926E+00 -0.2556656489E+00 + Determinant of Hessian: 0.5054764155E-06 + Ellipticity of electron density: 0.826519 + eta index: 0.157401 + + ---------------- CP 73, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 12(C ) + Position (Bohr): 5.237159380197 2.622160077270 -6.135389495095 + Position (Angstrom): 2.771385393867 1.387587356231 -3.246708300818 + Density of all electrons: 0.3173931872E+00 + Density of Alpha electrons: 0.1586965936E+00 + Density of Beta electrons: 0.1586965936E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1056785914E+00 + G(r) in X,Y,Z: 0.3846842358E-01 0.4024684261E-01 0.2696332526E-01 + Hamiltonian kinetic energy K(r): 0.3104831831E+00 + Potential energy density V(r): -0.4161617745E+00 + Energy density E(r) or H(r): -0.3104831831E+00 + Laplacian of electron density: -0.8192183666E+00 + Electron localization function (ELF): 0.9415095319E+00 + Localized orbital locator (LOL): 0.8004972310E+00 + Local information entropy: 0.7783049959E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3173931872E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2240191376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6367468627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7685723940E-02 + Wavefunction value for orbital 1 : 0.9398033233E-06 + Average local ionization energy (ALIE): 0.5634370287E+00 + Delta-g (under promolecular approximation): 0.3953597538E+00 + Delta-g (under Hirshfeld partition): 0.5678786554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4357055713E+02 + ESP from electrons: -0.3895554110E+02 + Total ESP: 0.4615016033E+01 a.u. ( 0.1255810E+03 eV, 0.2895969E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1110223025E-15 -0.8673617380E-17 0.1283695372E-15 + Norm of gradient is: 0.1699409349E-15 + + Components of Laplacian in x/y/z are: + -0.1821732685E+00 -0.6398994397E+00 0.2854341658E-02 + Total: -0.8192183666E+00 + + Hessian matrix: + -0.1821732685E+00 0.4424907163E-01 -0.4373444862E+00 + 0.4424907163E-01 -0.6398994397E+00 -0.1699213504E-01 + -0.4373444862E+00 -0.1699213504E-01 0.2854341658E-02 + Eigenvalues of Hessian: -0.6466744930E+00 -0.5315958477E+00 0.3590519741E+00 + Eigenvectors(columns) of Hessian: + -0.1884871896E+00 0.7533645125E+00 -0.6300115005E+00 + 0.9768310994E+00 0.2100284924E+00 -0.4109787803E-01 + -0.1013586828E+00 0.6231612502E+00 0.7754975652E+00 + Determinant of Hessian: 0.1234311087E+00 + Ellipticity of electron density: 0.216478 + eta index: 1.801061 + + ---------------- CP 74, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 28(O ) + Position (Bohr): 2.651451007562 4.980746311184 1.211847861088 + Position (Angstrom): 1.403087449027 2.635697441167 0.641282271169 + Density of all electrons: 0.3304018180E+00 + Density of Alpha electrons: 0.1652009090E+00 + Density of Beta electrons: 0.1652009090E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4846082776E+00 + G(r) in X,Y,Z: 0.1324963336E+00 0.2230233048E+00 0.1290886392E+00 + Hamiltonian kinetic energy K(r): 0.5471622609E+00 + Potential energy density V(r): -0.1031770538E+01 + Energy density E(r) or H(r): -0.5471622609E+00 + Laplacian of electron density: -0.2502159332E+00 + Electron localization function (ELF): 0.4667455462E+00 + Localized orbital locator (LOL): 0.4833594980E+00 + Local information entropy: 0.8053959232E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3304018180E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3267591549E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1099157933E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3450165568E-02 + Wavefunction value for orbital 1 : 0.1486834175E-06 + Average local ionization energy (ALIE): 0.1075090769E+01 + Delta-g (under promolecular approximation): 0.3402740435E+00 + Delta-g (under Hirshfeld partition): 0.4403530687E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5216242797E+02 + ESP from electrons: -0.4501955063E+02 + Total ESP: 0.7142877336E+01 a.u. ( 0.1943676E+03 eV, 0.4482227E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2471980953E-14 0.1278144257E-13 0.2095545959E-14 + Norm of gradient is: 0.1318587414E-13 + + Components of Laplacian in x/y/z are: + -0.6793550898E+00 0.1129633740E+01 -0.7004945836E+00 + Total: -0.2502159332E+00 + + Hessian matrix: + -0.6793550898E+00 -0.3603201255E+00 -0.5640792562E-01 + -0.3603201255E+00 0.1129633740E+01 0.2998716813E+00 + -0.5640792562E-01 0.2998716813E+00 -0.7004945836E+00 + Eigenvalues of Hessian: -0.7494904429E+00 -0.7473045411E+00 0.1246579051E+01 + Eigenvectors(columns) of Hessian: + 0.7013582692E+00 0.6880976360E+00 -0.1860597257E+00 + 0.2415073484E+00 0.1619515497E-01 0.9702638392E+00 + -0.6706495201E+00 0.7254373579E+00 0.1548220296E+00 + Determinant of Hessian: 0.6982059489E+00 + Ellipticity of electron density: 0.002925 + eta index: 0.601238 + + ---------------- CP 75, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 33(H ) + Position (Bohr): -3.948120037331 6.856425836281 5.037567081349 + Position (Angstrom): -2.089255149665 3.628264300806 2.665765697845 + Density of all electrons: 0.2738441627E+00 + Density of Alpha electrons: 0.1369220814E+00 + Density of Beta electrons: 0.1369220814E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4551404050E-01 + G(r) in X,Y,Z: 0.1917356608E-01 0.1553173811E-01 0.1080873631E-01 + Hamiltonian kinetic energy K(r): 0.2915153194E+00 + Potential energy density V(r): -0.3370293599E+00 + Energy density E(r) or H(r): -0.2915153194E+00 + Laplacian of electron density: -0.9840051158E+00 + Electron localization function (ELF): 0.9814978519E+00 + Localized orbital locator (LOL): 0.8792998061E+00 + Local information entropy: 0.6861579190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2738441627E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1824190837E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1477711232E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8348473855E-02 + Wavefunction value for orbital 1 : -0.3575386369E-06 + Average local ionization energy (ALIE): 0.4593050194E+00 + Delta-g (under promolecular approximation): 0.2795932345E+00 + Delta-g (under Hirshfeld partition): 0.4891760546E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3577622858E+02 + ESP from electrons: -0.3202856555E+02 + Total ESP: 0.3747663030E+01 a.u. ( 0.1019791E+03 eV, 0.2351696E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9367506770E-16 0.2775557562E-16 0.9887923813E-16 + Norm of gradient is: 0.1390053741E-15 + + Components of Laplacian in x/y/z are: + -0.6063500615E+00 -0.3175620307E+00 -0.6009302357E-01 + Total: -0.9840051158E+00 + + Hessian matrix: + -0.6063500615E+00 0.1449456944E+00 0.1932810395E+00 + 0.1449456944E+00 -0.3175620307E+00 0.4562752001E+00 + 0.1932810395E+00 0.4562752001E+00 -0.6009302357E-01 + Eigenvalues of Hessian: -0.6678242066E+00 -0.6626945583E+00 0.3465136491E+00 + Eigenvectors(columns) of Hessian: + -0.9482082665E+00 -0.2012478683E+00 0.2457648852E+00 + -0.2053760080E-01 0.8109208286E+00 0.5847953631E+00 + 0.3169846846E+00 -0.5494603765E+00 0.7730549815E+00 + Determinant of Hessian: 0.1533542821E+00 + Ellipticity of electron density: 0.007741 + eta index: 1.927267 + + ---------------- CP 76, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 25(C ) + Position (Bohr): -0.945398734600 5.824536721534 2.450514315956 + Position (Angstrom): -0.500283465567 3.082212097104 1.296756330995 + Density of all electrons: 0.2913114264E+00 + Density of Alpha electrons: 0.1456557132E+00 + Density of Beta electrons: 0.1456557132E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8435261797E-01 + G(r) in X,Y,Z: 0.1988188931E-01 0.2202367822E-01 0.4244705044E-01 + Hamiltonian kinetic energy K(r): 0.2627092544E+00 + Potential energy density V(r): -0.3470618724E+00 + Energy density E(r) or H(r): -0.2627092544E+00 + Laplacian of electron density: -0.7134265458E+00 + Electron localization function (ELF): 0.9499571680E+00 + Localized orbital locator (LOL): 0.8133440848E+00 + Local information entropy: 0.7233983878E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2913114264E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2038316187E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4076534304E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8885491966E-02 + Wavefunction value for orbital 1 : -0.2268832213E-05 + Average local ionization energy (ALIE): 0.5460846139E+00 + Delta-g (under promolecular approximation): 0.3663609928E+00 + Delta-g (under Hirshfeld partition): 0.5334929554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4744275938E+02 + ESP from electrons: -0.4226238190E+02 + Total ESP: 0.5180377473E+01 a.u. ( 0.1409652E+03 eV, 0.3250739E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 -0.4163336342E-16 0.1214306433E-16 + Norm of gradient is: 0.8778797778E-16 + + Components of Laplacian in x/y/z are: + -0.4897699550E-01 -0.2153886092E+00 -0.4490609411E+00 + Total: -0.7134265458E+00 + + Hessian matrix: + -0.4897699550E-01 0.4269932376E+00 -0.1508573300E+00 + 0.4269932376E+00 -0.2153886092E+00 -0.1625687106E+00 + -0.1508573300E+00 -0.1625687106E+00 -0.4490609411E+00 + Eigenvalues of Hessian: -0.5788418629E+00 -0.4970316790E+00 0.3624469961E+00 + Eigenvectors(columns) of Hessian: + 0.5189753057E+00 0.4286232518E+00 -0.7395584764E+00 + -0.7729537370E+00 -0.1340986742E+00 -0.6201290721E+00 + -0.3649755506E+00 0.8934761629E+00 0.2617120438E+00 + Determinant of Hessian: 0.1042769950E+00 + Ellipticity of electron density: 0.164598 + eta index: 1.597039 + + ---------------- CP 77, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 35(H ) + Position (Bohr): -4.954501302306 6.812327938765 3.203312648151 + Position (Angstrom): -2.621809180569 3.604928698392 1.695120052799 + Density of all electrons: 0.2711380084E+00 + Density of Alpha electrons: 0.1355690042E+00 + Density of Beta electrons: 0.1355690042E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490927058E-01 + G(r) in X,Y,Z: 0.1635898248E-01 0.1604570126E-01 0.1250458684E-01 + Hamiltonian kinetic energy K(r): 0.2876437427E+00 + Potential energy density V(r): -0.3325530133E+00 + Energy density E(r) or H(r): -0.2876437427E+00 + Laplacian of electron density: -0.9709378885E+00 + Electron localization function (ELF): 0.9813820587E+00 + Localized orbital locator (LOL): 0.8789623827E+00 + Local information entropy: 0.6803528706E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2711380084E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1811786311E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9432029698E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8573546358E-02 + Wavefunction value for orbital 1 : -0.1203350723E-04 + Average local ionization energy (ALIE): 0.4601234004E+00 + Delta-g (under promolecular approximation): 0.2814741264E+00 + Delta-g (under Hirshfeld partition): 0.4878330024E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3644272024E+02 + ESP from electrons: -0.3256064989E+02 + Total ESP: 0.3882070351E+01 a.u. ( 0.1056365E+03 eV, 0.2436038E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3313321839E-15 0.2220446049E-15 -0.1127570259E-15 + Norm of gradient is: 0.4144863925E-15 + + Components of Laplacian in x/y/z are: + -0.3738872983E+00 -0.3536935154E+00 -0.2433570747E+00 + Total: -0.9709378885E+00 + + Hessian matrix: + -0.3738872983E+00 -0.2915501596E+00 0.3437610171E+00 + -0.2915501596E+00 -0.3536935154E+00 -0.3534079521E+00 + 0.3437610171E+00 -0.3534079521E+00 -0.2433570747E+00 + Eigenvalues of Hessian: -0.6586584750E+00 -0.6549702911E+00 0.3426908777E+00 + Eigenvectors(columns) of Hessian: + 0.6893876288E+00 -0.4911678119E+00 0.5324461267E+00 + -0.1597346627E+00 -0.8200045422E+00 -0.5496156733E+00 + -0.7065617700E+00 -0.2938481433E+00 0.6437575117E+00 + Determinant of Hessian: 0.1478374386E+00 + Ellipticity of electron density: 0.005631 + eta index: 1.922019 + + ---------------- CP 78, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 21(H ) + Position (Bohr): 3.791490934219 3.675968934189 -4.738382711228 + Position (Angstrom): 2.006370597734 1.945238987960 -2.507444147318 + Density of all electrons: 0.2849331780E+00 + Density of Alpha electrons: 0.1424665890E+00 + Density of Beta electrons: 0.1424665890E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3625398855E-01 + G(r) in X,Y,Z: 0.1392153326E-01 0.7011527244E-02 0.1532092805E-01 + Hamiltonian kinetic energy K(r): 0.3087757335E+00 + Potential energy density V(r): -0.3450297221E+00 + Energy density E(r) or H(r): -0.3087757335E+00 + Laplacian of electron density: -0.1090086980E+01 + Electron localization function (ELF): 0.9896292599E+00 + Localized orbital locator (LOL): 0.9071604663E+00 + Local information entropy: 0.7098450918E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2849331780E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806817713E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6155838995E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1222623849E-01 + Wavefunction value for orbital 1 : -0.1521110293E-05 + Average local ionization energy (ALIE): 0.4827486141E+00 + Delta-g (under promolecular approximation): 0.2932166543E+00 + Delta-g (under Hirshfeld partition): 0.5224425008E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4467001476E+02 + ESP from electrons: -0.3932803692E+02 + Total ESP: 0.5341977843E+01 a.u. ( 0.1453626E+03 eV, 0.3352145E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4640385298E-16 0.7806255642E-16 -0.1457167720E-15 + Norm of gradient is: 0.1716987418E-15 + + Components of Laplacian in x/y/z are: + -0.4878650343E+00 0.3621249035E-01 -0.6384344361E+00 + Total: -0.1090086980E+01 + + Hessian matrix: + -0.4878650343E+00 -0.4257416059E+00 -0.1384721078E+00 + -0.4257416059E+00 0.3621249035E-01 0.2654454478E+00 + -0.1384721078E+00 0.2654454478E+00 -0.6384344361E+00 + Eigenvalues of Hessian: -0.7350878871E+00 -0.7184890271E+00 0.3634899342E+00 + Eigenvectors(columns) of Hessian: + -0.4734535670E+00 -0.7478319986E+00 -0.4653912566E+00 + -0.5087865841E+00 -0.1991113843E+00 0.8375505170E+00 + 0.7190117744E+00 -0.6333261075E+00 0.2862168930E+00 + Determinant of Hessian: 0.1919781469E+00 + Ellipticity of electron density: 0.023102 + eta index: 2.022306 + + ---------------- CP 79, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 24(C ) + Position (Bohr): 1.239909669060 6.213889813114 1.721980813749 + Position (Angstrom): 0.656131940445 3.288248880162 0.911233004248 + Density of all electrons: 0.2864716561E+00 + Density of Alpha electrons: 0.1432358281E+00 + Density of Beta electrons: 0.1432358281E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8369957177E-01 + G(r) in X,Y,Z: 0.1150049686E-01 0.2810362457E-01 0.4409545034E-01 + Hamiltonian kinetic energy K(r): 0.2546919132E+00 + Potential energy density V(r): -0.3383914850E+00 + Energy density E(r) or H(r): -0.2546919132E+00 + Laplacian of electron density: -0.6839693657E+00 + Electron localization function (ELF): 0.9480061448E+00 + Localized orbital locator (LOL): 0.8102656450E+00 + Local information entropy: 0.7131189322E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2864716561E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2008041441E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3716963674E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8289197512E-02 + Wavefunction value for orbital 1 : -0.1662722668E-05 + Average local ionization energy (ALIE): 0.5429684708E+00 + Delta-g (under promolecular approximation): 0.3573732231E+00 + Delta-g (under Hirshfeld partition): 0.5258679915E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4738514776E+02 + ESP from electrons: -0.4218992495E+02 + Total ESP: 0.5195222815E+01 a.u. ( 0.1413692E+03 eV, 0.3260054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2949029909E-16 -0.2220446049E-15 -0.4770489559E-16 + Norm of gradient is: 0.2290179936E-15 + + Components of Laplacian in x/y/z are: + 0.1977088605E+00 -0.4643850805E+00 -0.4172931458E+00 + Total: -0.6839693657E+00 + + Hessian matrix: + 0.1977088605E+00 -0.2774156144E+00 -0.2047127115E+00 + -0.2774156144E+00 -0.4643850805E+00 0.7536087553E-01 + -0.2047127115E+00 0.7536087553E-01 -0.4172931458E+00 + Eigenvalues of Hessian: -0.5652623794E+00 -0.4785196846E+00 0.3598126982E+00 + Eigenvectors(columns) of Hessian: + -0.3394740945E+00 0.2572892499E+00 -0.9047428259E+00 + -0.9405686698E+00 -0.8326453435E-01 0.3292378998E+00 + 0.9376382165E-02 0.9627404942E+00 0.2702643599E+00 + Determinant of Hessian: 0.9732544006E-01 + Ellipticity of electron density: 0.181273 + eta index: 1.570991 + + ---------------- CP 80, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 20(H ) + Position (Bohr): 6.262355240496 3.767949176523 -7.773306607630 + Position (Angstrom): 3.313895679850 1.993912836057 -4.113456710120 + Density of all electrons: 0.2848264446E+00 + Density of Alpha electrons: 0.1424132223E+00 + Density of Beta electrons: 0.1424132223E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4003918506E-01 + G(r) in X,Y,Z: 0.1845012678E-01 0.6801173999E-02 0.1478788428E-01 + Hamiltonian kinetic energy K(r): 0.3109818097E+00 + Potential energy density V(r): -0.3510209948E+00 + Energy density E(r) or H(r): -0.3109818097E+00 + Laplacian of electron density: -0.1083770499E+01 + Electron localization function (ELF): 0.9873644740E+00 + Localized orbital locator (LOL): 0.8983946414E+00 + Local information entropy: 0.7096178544E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2848264446E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1843195415E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3860914938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8083179991E-02 + Wavefunction value for orbital 1 : 0.3729804081E-06 + Average local ionization energy (ALIE): 0.4895354521E+00 + Delta-g (under promolecular approximation): 0.2922243745E+00 + Delta-g (under Hirshfeld partition): 0.5157889730E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3563185701E+02 + ESP from electrons: -0.3187633316E+02 + Total ESP: 0.3755523848E+01 a.u. ( 0.1021930E+03 eV, 0.2356629E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6071532166E-17 -0.2029626467E-15 -0.1014813233E-15 + Norm of gradient is: 0.2270003490E-15 + + Components of Laplacian in x/y/z are: + -0.6873122459E+00 0.5714295021E-01 -0.4536012029E+00 + Total: -0.1083770499E+01 + + Hessian matrix: + -0.6873122459E+00 0.1533049409E+00 -0.8494009157E-01 + 0.1533049409E+00 0.5714295021E-01 -0.4531232757E+00 + -0.8494009157E-01 -0.4531232757E+00 -0.4536012029E+00 + Eigenvalues of Hessian: -0.7216302383E+00 -0.7135972941E+00 0.3514570338E+00 + Eigenvectors(columns) of Hessian: + 0.6292469244E+00 -0.7591985180E+00 -0.1663307499E+00 + -0.4796784145E+00 -0.2109747837E+00 -0.8517031521E+00 + -0.6115201769E+00 -0.6157168594E+00 0.4969263752E+00 + Determinant of Hessian: 0.1809839894E+00 + Ellipticity of electron density: 0.011257 + eta index: 2.053253 + + ---------------- CP 81, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 53(N ) + Position (Bohr): -0.533749473779 6.914913414325 0.325066587800 + Position (Angstrom): -0.282448057855 3.659214594228 0.172017830290 + Density of all electrons: 0.6666266357E-01 + Density of Alpha electrons: 0.3333133178E-01 + Density of Beta electrons: 0.3333133178E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4526928271E-01 + G(r) in X,Y,Z: 0.9146839497E-02 0.6483485168E-02 0.2963895805E-01 + Hamiltonian kinetic energy K(r): 0.1194596143E-01 + Potential energy density V(r): -0.5721524414E-01 + Energy density E(r) or H(r): -0.1194596143E-01 + Laplacian of electron density: 0.1332932851E+00 + Electron localization function (ELF): 0.3256910871E+00 + Localized orbital locator (LOL): 0.4100766263E+00 + Local information entropy: 0.2011596864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.7452595718E-01 + Sign(lambda2)*rho: -0.6666266357E-01 + Sign(lambda2)*rho with promolecular approximation: -0.7125504600E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1738174998E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1527725147E-02 + Wavefunction value for orbital 1 : -0.3446433061E-05 + Average local ionization energy (ALIE): 0.4548887459E+00 + Delta-g (under promolecular approximation): 0.1301286571E+00 + Delta-g (under Hirshfeld partition): 0.1435009889E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4405049036E+02 + ESP from electrons: -0.3968679257E+02 + Total ESP: 0.4363697782E+01 a.u. ( 0.1187423E+03 eV, 0.2738264E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2428612866E-16 0.5204170428E-17 -0.3382710778E-16 + Norm of gradient is: 0.4196632765E-16 + + Components of Laplacian in x/y/z are: + -0.3810468777E-01 -0.6966238866E-01 0.2410603616E+00 + Total: 0.1332932851E+00 + + Hessian matrix: + -0.3810468777E-01 -0.2146010152E-01 0.1059437113E+00 + -0.2146010152E-01 -0.6966238866E-01 -0.6395028578E-01 + 0.1059437113E+00 -0.6395028578E-01 0.2410603616E+00 + Eigenvalues of Hessian: -0.8233563195E-01 -0.7375692172E-01 0.2893858388E+00 + Eigenvectors(columns) of Hessian: + 0.5264218522E-01 -0.9481489468E+00 0.3134363971E+00 + 0.9827846569E+00 -0.6473011618E-02 -0.1846413232E+00 + 0.1770963535E+00 0.3177604047E+00 0.9314854839E+00 + Determinant of Hessian: 0.1757388908E-02 + Ellipticity of electron density: 0.116311 + eta index: 0.284519 + + ---------------- CP 82, Type (3,-1) ---------------- + Connected atoms: 52(N ) -- 53(N ) + Position (Bohr): -1.248705299815 6.385255069910 -1.960290422165 + Position (Angstrom): -0.660786387796 3.378931468799 -1.037341018161 + Density of all electrons: 0.5374090497E+00 + Density of Alpha electrons: 0.2687045249E+00 + Density of Beta electrons: 0.2687045249E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4900164823E+00 + G(r) in X,Y,Z: 0.2443482368E+00 0.5399626934E-01 0.1916719762E+00 + Hamiltonian kinetic energy K(r): 0.8184764559E+00 + Potential energy density V(r): -0.1308492938E+01 + Energy density E(r) or H(r): -0.8184764559E+00 + Laplacian of electron density: -0.1313839894E+01 + Electron localization function (ELF): 0.8124623093E+00 + Localized orbital locator (LOL): 0.6754775595E+00 + Local information entropy: 0.1215283703E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5374090497E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4211131690E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5280715487E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1538637277E-01 + Wavefunction value for orbital 1 : 0.2961018516E-06 + Average local ionization energy (ALIE): 0.8918976879E+00 + Delta-g (under promolecular approximation): 0.8061922921E+00 + Delta-g (under Hirshfeld partition): 0.1082553520E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4893603675E+02 + ESP from electrons: -0.4279444385E+02 + Total ESP: 0.6141592902E+01 a.u. ( 0.1671212E+03 eV, 0.3853911E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7979727989E-16 -0.1645818898E-15 -0.1040834086E-15 + Norm of gradient is: 0.2104475238E-15 + + Components of Laplacian in x/y/z are: + -0.1004076565E+01 0.4128031779E+00 -0.7225665069E+00 + Total: -0.1313839894E+01 + + Hessian matrix: + -0.1004076565E+01 0.1669092622E+00 0.6652526442E-01 + 0.1669092622E+00 0.4128031779E+00 0.7481237746E+00 + 0.6652526442E-01 0.7481237746E+00 -0.7225665069E+00 + Eigenvalues of Hessian: -0.1096837002E+01 -0.1019003786E+01 0.8020008938E+00 + Eigenvectors(columns) of Hessian: + 0.1898090402E+00 0.9768497330E+00 -0.9867688402E-01 + -0.4527273250E+00 -0.2101820854E-02 -0.8916465396E+00 + 0.8712120852E+00 -0.2139162956E+00 -0.4418476220E+00 + Determinant of Hessian: 0.8963812075E+00 + Ellipticity of electron density: 0.076382 + eta index: 1.367626 + + ---------------- CP 83, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 23(C ) + Position (Bohr): 3.531749144192 6.779992496418 1.010642065051 + Position (Angstrom): 1.868921161733 3.587817519198 0.534808749205 + Density of all electrons: 0.2534689662E+00 + Density of Alpha electrons: 0.1267344831E+00 + Density of Beta electrons: 0.1267344831E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6054398323E-01 + G(r) in X,Y,Z: 0.1741755015E-01 0.1626087170E-01 0.2686556138E-01 + Hamiltonian kinetic energy K(r): 0.2073340072E+00 + Potential energy density V(r): -0.2678779904E+00 + Energy density E(r) or H(r): -0.2073340072E+00 + Laplacian of electron density: -0.5871600958E+00 + Electron localization function (ELF): 0.9586271594E+00 + Localized orbital locator (LOL): 0.8280121430E+00 + Local information entropy: 0.6422053887E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2534689662E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1803777246E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2025119058E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6059313902E-02 + Wavefunction value for orbital 1 : 0.9855117744E-07 + Average local ionization energy (ALIE): 0.5127204226E+00 + Delta-g (under promolecular approximation): 0.3130438688E+00 + Delta-g (under Hirshfeld partition): 0.4732188728E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4310902303E+02 + ESP from electrons: -0.3859562487E+02 + Total ESP: 0.4513398164E+01 a.u. ( 0.1228158E+03 eV, 0.2832202E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.6245004514E-16 -0.6938893904E-17 + Norm of gradient is: 0.7177647666E-16 + + Components of Laplacian in x/y/z are: + -0.8424030853E-01 -0.9535856672E-01 -0.4075612205E+00 + Total: -0.5871600958E+00 + + Hessian matrix: + -0.8424030853E-01 0.3826001589E+00 -0.1256357659E+00 + 0.3826001589E+00 -0.9535856672E-01 -0.1324382102E+00 + -0.1256357659E+00 -0.1324382102E+00 -0.4075612205E+00 + Eigenvalues of Hessian: -0.4740693185E+00 -0.4506098296E+00 0.3375190522E+00 + Eigenvectors(columns) of Hessian: + 0.6337693117E+00 0.3485980635E+00 -0.6905185368E+00 + -0.7298675393E+00 -0.2615429039E-01 -0.6830880822E+00 + -0.2561832050E+00 0.9369073291E+00 0.2378546242E+00 + Determinant of Hessian: 0.7210091944E-01 + Ellipticity of electron density: 0.052062 + eta index: 1.404571 + + ---------------- CP 84, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 32(H ) + Position (Bohr): -0.059040479622 7.904059765519 2.458797110548 + Position (Angstrom): -0.031242876337 4.182648301528 1.301139397136 + Density of all electrons: 0.2850857570E+00 + Density of Alpha electrons: 0.1425428785E+00 + Density of Beta electrons: 0.1425428785E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4032412414E-01 + G(r) in X,Y,Z: 0.1821002054E-01 0.3849371010E-02 0.1826473259E-01 + Hamiltonian kinetic energy K(r): 0.3108728645E+00 + Potential energy density V(r): -0.3511969886E+00 + Energy density E(r) or H(r): -0.3108728645E+00 + Laplacian of electron density: -0.1082194961E+01 + Electron localization function (ELF): 0.9872246635E+00 + Localized orbital locator (LOL): 0.8978846490E+00 + Local information entropy: 0.7101699099E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2850857570E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1834850711E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2356278179E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1040342676E-01 + Wavefunction value for orbital 1 : 0.2390116578E-05 + Average local ionization energy (ALIE): 0.4794490634E+00 + Delta-g (under promolecular approximation): 0.2936880998E+00 + Delta-g (under Hirshfeld partition): 0.5188911152E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4032334368E+02 + ESP from electrons: -0.3602387702E+02 + Total ESP: 0.4299466668E+01 a.u. ( 0.1169944E+03 eV, 0.2697958E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 -0.2255140519E-16 0.3816391647E-16 + Norm of gradient is: 0.4463332596E-16 + + Components of Laplacian in x/y/z are: + -0.7143523103E+00 0.2665422623E+00 -0.6343849132E+00 + Total: -0.1082194961E+01 + + Hessian matrix: + -0.7143523103E+00 -0.7839656182E-01 -0.1986718966E-01 + -0.7839656182E-01 0.2665422623E+00 0.2819112925E+00 + -0.1986718966E-01 0.2819112925E+00 -0.6343849132E+00 + Eigenvalues of Hessian: -0.7215079276E+00 -0.7142893789E+00 0.3536023452E+00 + Eigenvectors(columns) of Hessian: + -0.9227443579E+00 0.3779500610E+00 -0.7547583313E-01 + -0.1716700995E+00 -0.2277177272E+00 0.9584748372E+00 + 0.3450684380E+00 0.8973841920E+00 0.2750079726E+00 + Determinant of Hessian: 0.1822344316E+00 + Ellipticity of electron density: 0.010106 + eta index: 2.040450 + + ---------------- CP 85, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 31(H ) + Position (Bohr): 5.497953882250 7.117586548778 0.148620532448 + Position (Angstrom): 2.909391901083 3.766464598243 0.078646598844 + Density of all electrons: 0.2775518603E+00 + Density of Alpha electrons: 0.1387759302E+00 + Density of Beta electrons: 0.1387759302E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4303995900E-01 + G(r) in X,Y,Z: 0.1001105921E-01 0.1536225083E-01 0.1766664896E-01 + Hamiltonian kinetic energy K(r): 0.2978438602E+00 + Potential energy density V(r): -0.3408838192E+00 + Energy density E(r) or H(r): -0.2978438602E+00 + Laplacian of electron density: -0.1019215605E+01 + Electron localization function (ELF): 0.9841370694E+00 + Localized orbital locator (LOL): 0.8873668515E+00 + Local information entropy: 0.6940956933E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2775518603E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1821325943E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3701049705E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9016876283E-02 + Wavefunction value for orbital 1 : -0.1097140825E-05 + Average local ionization energy (ALIE): 0.4645217357E+00 + Delta-g (under promolecular approximation): 0.2873970961E+00 + Delta-g (under Hirshfeld partition): 0.5024008499E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3773865205E+02 + ESP from electrons: -0.3359481772E+02 + Total ESP: 0.4143834339E+01 a.u. ( 0.1127595E+03 eV, 0.2600297E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1006139616E-15 -0.1092875790E-15 -0.1049507703E-15 + Norm of gradient is: 0.1818835022E-15 + + Components of Laplacian in x/y/z are: + -0.4211504593E-01 -0.4742806207E+00 -0.5028199383E+00 + Total: -0.1019215605E+01 + + Hessian matrix: + -0.4211504593E-01 -0.3677303148E+00 -0.3383873166E+00 + -0.3677303148E+00 -0.4742806207E+00 0.1952931559E+00 + -0.3383873166E+00 0.1952931559E+00 -0.5028199383E+00 + Eigenvalues of Hessian: -0.6852794482E+00 -0.6817112320E+00 0.3477750753E+00 + Eigenvectors(columns) of Hessian: + -0.3122173786E+00 0.5300051145E+00 -0.7884255749E+00 + -0.8785995783E+00 0.1545891394E+00 0.4518461895E+00 + 0.3613628225E+00 0.8337846104E+00 0.4173968543E+00 + Determinant of Hessian: 0.1624675421E+00 + Ellipticity of electron density: 0.005234 + eta index: 1.970467 + + ---------------- CP 86, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 29(H ) + Position (Bohr): 4.871005013914 8.344213240967 1.749356734261 + Position (Angstrom): 2.577624847557 4.415567490035 0.925719717511 + Density of all electrons: 0.2713487330E+00 + Density of Alpha electrons: 0.1356743665E+00 + Density of Beta electrons: 0.1356743665E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4537813664E-01 + G(r) in X,Y,Z: 0.1982421294E-01 0.1744603910E-01 0.8107884597E-02 + Hamiltonian kinetic energy K(r): 0.2873555864E+00 + Potential energy density V(r): -0.3327337230E+00 + Energy density E(r) or H(r): -0.2873555864E+00 + Laplacian of electron density: -0.9679097989E+00 + Electron localization function (ELF): 0.9810469976E+00 + Localized orbital locator (LOL): 0.8779918378E+00 + Local information entropy: 0.6808052520E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2713487330E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1814295835E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2771494353E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7844361498E-02 + Wavefunction value for orbital 1 : 0.1490974731E-05 + Average local ionization energy (ALIE): 0.4726516466E+00 + Delta-g (under promolecular approximation): 0.2794768083E+00 + Delta-g (under Hirshfeld partition): 0.4861597023E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3555057076E+02 + ESP from electrons: -0.3173421534E+02 + Total ESP: 0.3816355421E+01 a.u. ( 0.1038483E+03 eV, 0.2394801E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1370431546E-15 -0.1266348137E-15 0.3816391647E-16 + Norm of gradient is: 0.1904565221E-15 + + Components of Laplacian in x/y/z are: + -0.5602902702E+00 -0.4178746769E+00 0.1025514814E-01 + Total: -0.9679097989E+00 + + Hessian matrix: + -0.5602902702E+00 0.1506843457E+00 0.2559534601E+00 + 0.1506843457E+00 -0.4178746769E+00 0.3975777017E+00 + 0.2559534601E+00 0.3975777017E+00 0.1025514814E-01 + Eigenvalues of Hessian: -0.6586837768E+00 -0.6543863926E+00 0.3451603704E+00 + Eigenvectors(columns) of Hessian: + -0.8364963678E+00 -0.4506957747E+00 0.3116843680E+00 + -0.2667997378E+00 0.8318010004E+00 0.4867494178E+00 + 0.4786352750E+00 -0.3240068124E+00 0.8160440301E+00 + Determinant of Hessian: 0.1487757517E+00 + Ellipticity of electron density: 0.006567 + eta index: 1.908341 + + ---------------- CP 87, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 30(H ) + Position (Bohr): 3.998126280001 8.593768052006 -0.141103868093 + Position (Angstrom): 2.115717313689 4.547626208908 -0.074668951365 + Density of all electrons: 0.2739213871E+00 + Density of Alpha electrons: 0.1369606935E+00 + Density of Beta electrons: 0.1369606935E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4373171585E-01 + G(r) in X,Y,Z: 0.1718863609E-01 0.1282423548E-01 0.1371884428E-01 + Hamiltonian kinetic energy K(r): 0.2927394069E+00 + Potential energy density V(r): -0.3364711228E+00 + Energy density E(r) or H(r): -0.2927394069E+00 + Laplacian of electron density: -0.9960307643E+00 + Electron localization function (ELF): 0.9829097549E+00 + Localized orbital locator (LOL): 0.8835240168E+00 + Local information entropy: 0.6863234325E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2739213871E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1813512498E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2241338569E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8361516713E-02 + Wavefunction value for orbital 1 : 0.2363548308E-05 + Average local ionization energy (ALIE): 0.4700615363E+00 + Delta-g (under promolecular approximation): 0.2857418512E+00 + Delta-g (under Hirshfeld partition): 0.4959122358E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3687873748E+02 + ESP from electrons: -0.3291372084E+02 + Total ESP: 0.3965016649E+01 a.u. ( 0.1078936E+03 eV, 0.2488088E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.1144917494E-15 -0.2636779683E-15 + Norm of gradient is: 0.2874620526E-15 + + Components of Laplacian in x/y/z are: + -0.5447060142E+00 -0.2013102224E+00 -0.2500145277E+00 + Total: -0.9960307643E+00 + + Hessian matrix: + -0.5447060142E+00 -0.2435794491E+00 0.2315006851E+00 + -0.2435794491E+00 -0.2013102224E+00 -0.4397271909E+00 + 0.2315006851E+00 -0.4397271909E+00 -0.2500145277E+00 + Eigenvalues of Hessian: -0.6721277011E+00 -0.6659815422E+00 0.3420784790E+00 + Eigenvectors(columns) of Hessian: + -0.9288718087E+00 0.1078460908E+00 -0.3543534727E+00 + -0.1763266426E+00 0.7125751523E+00 0.6790769967E+00 + 0.3257392793E+00 0.6932574363E+00 -0.6428748314E+00 + Determinant of Hessian: 0.1531227570E+00 + Ellipticity of electron density: 0.009229 + eta index: 1.964835 + + ---------------- CP 88, Type (3,+3) ---------------- + Position (Bohr): -1.597537168017 -0.277364587154 3.509396150240 + Position (Angstrom): -0.845380262885 -0.146775018633 1.857092466738 + Density of all electrons: 0.5256400613E-02 + Density of Alpha electrons: 0.2628200306E-02 + Density of Beta electrons: 0.2628200306E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5248862378E-02 + G(r) in X,Y,Z: 0.1930933115E-02 0.1797942725E-02 0.1519986538E-02 + Hamiltonian kinetic energy K(r): -0.1566930351E-02 + Potential energy density V(r): -0.3681932027E-02 + Energy density E(r) or H(r): 0.1566930351E-02 + Laplacian of electron density: 0.2726317092E-01 + Electron localization function (ELF): 0.7471220103E-02 + Localized orbital locator (LOL): 0.7997435802E-01 + Local information entropy: 0.2069938117E-03 + Reduced density gradient (RDG): 0.5494071895E-15 + Reduced density gradient with promolecular approximation: 0.2333530716E+00 + Sign(lambda2)*rho: 0.5256400613E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9944117282E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1822067257E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5612026871E-03 + Wavefunction value for orbital 1 : -0.2808699268E-04 + Average local ionization energy (ALIE): 0.4346639178E+00 + Delta-g (under promolecular approximation): 0.1564143318E-01 + Delta-g (under Hirshfeld partition): 0.9575603195E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4874119339E+02 + ESP from electrons: -0.4270978257E+02 + Total ESP: 0.6031410816E+01 a.u. ( 0.1641230E+03 eV, 0.3784771E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1084202172E-18 0.2168404345E-18 0.2818925648E-17 + Norm of gradient is: 0.2829331463E-17 + + Components of Laplacian in x/y/z are: + 0.1084123108E-01 0.9609297008E-02 0.6812642827E-02 + Total: 0.2726317092E-01 + + Hessian matrix: + 0.1084123108E-01 0.4185669325E-02 0.2951250945E-02 + 0.4185669325E-02 0.9609297008E-02 -0.1028023066E-02 + 0.2951250945E-02 -0.1028023066E-02 0.6812642827E-02 + Eigenvalues of Hessian: 0.3568323948E-02 0.8897826653E-02 0.1479702031E-01 + Eigenvectors(columns) of Hessian: + -0.5566348722E+00 -0.2842559033E+00 -0.7806127083E+00 + 0.4987435766E+00 0.6371236743E+00 -0.5876463805E+00 + 0.6643887896E+00 -0.7164300420E+00 -0.2128744491E+00 + Determinant of Hessian: 0.4698102474E-06 + Ellipticity of electron density: -0.598967 + eta index: 0.241152 + + ---------------- CP 89, Type (3,+1) ---------------- + Position (Bohr): 0.648664471040 0.301647405095 -0.301957920474 + Position (Angstrom): 0.343258455597 0.159624932504 -0.159789250166 + Density of all electrons: 0.1246047491E+02 + Density of Alpha electrons: 0.6230237455E+01 + Density of Beta electrons: 0.6230237455E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2268952799E+03 + G(r) in X,Y,Z: 0.8221433553E+02 0.1029334616E+03 0.4174748277E+02 + Hamiltonian kinetic energy K(r): 0.2516420631E+03 + Potential energy density V(r): -0.4785373430E+03 + Energy density E(r) or H(r): -0.2516420631E+03 + Laplacian of electron density: -0.9898713280E+02 + Electron localization function (ELF): 0.4180083474E+00 + Localized orbital locator (LOL): 0.4587248158E+00 + Local information entropy: 0.1398570584E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246047491E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630583593E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6691542935E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1014456692E+02 + Wavefunction value for orbital 1 : 0.4390065703E-05 + Average local ionization energy (ALIE): 0.6930140787E+01 + Delta-g (under promolecular approximation): 0.1783532022E-02 + Delta-g (under Hirshfeld partition): 0.3239660692E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1761019021E+03 + ESP from electrons: -0.7995138779E+02 + Total ESP: 0.9615051429E+02 a.u. ( 0.2616389E+04 eV, 0.6033541E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 -0.5329070518E-14 0.5329070518E-14 + Norm of gradient is: 0.1035785128E-13 + + Components of Laplacian in x/y/z are: + -0.5863716593E+01 0.1814050310E+03 -0.2745284472E+03 + Total: -0.9898713280E+02 + + Hessian matrix: + -0.5863716593E+01 0.1114786195E+02 -0.3793489232E+03 + 0.1114786195E+02 0.1814050310E+03 -0.3665184232E+01 + -0.3793489232E+03 -0.3665184232E+01 -0.2745284472E+03 + Eigenvalues of Hessian: -0.5426435365E+03 0.1798928068E+03 0.2637635969E+03 + Eigenvectors(columns) of Hessian: + 0.5771948157E+00 0.1075241894E+00 0.8094965679E+00 + -0.4753169586E-02 -0.9908341792E+00 0.1350001361E+00 + 0.8165926476E+00 -0.8176905313E-01 -0.5713932708E+00 + Determinant of Hessian: -0.2574798746E+08 + Ellipticity of electron density: -4.016483 + eta index: 2.057310 + + ---------------- CP 90, Type (3,-3) ---------------- + Corresponding nucleus: 1(Sm) + Position (Bohr): 0.392118247881 0.303679007423 -0.664049995106 + Position (Angstrom): 0.207500040758 0.160700010158 -0.351400124310 + Density of all electrons: 0.2997320783E+03 + Density of Alpha electrons: 0.1498660391E+03 + Density of Beta electrons: 0.1498660391E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4648680654E+03 + G(r) in X,Y,Z: 0.1547108012E+03 0.1550679540E+03 0.1550893102E+03 + Hamiltonian kinetic energy K(r): 0.7498425416E+07 + Potential energy density V(r): -0.7498890284E+07 + Energy density E(r) or H(r): -0.7498425416E+07 + Laplacian of electron density: -0.2999184219E+08 + Electron localization function (ELF): 0.9998545607E+00 + Localized orbital locator (LOL): 0.9880830297E+00 + Local information entropy: -0.8958094515E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2997320783E+03 + Sign(lambda2)*rho with promolecular approximation: -0.7671681998E+06 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1999356292E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2879611225E+07 + Wavefunction value for orbital 1 : 0.3886442605E-04 + Average local ionization energy (ALIE): 0.3072915252E+01 + Delta-g (under promolecular approximation): 0.1334786415E-02 + Delta-g (under Hirshfeld partition): 0.7653724426E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2539781728E+09 + ESP from electrons: -0.8325745774E+02 + Total ESP: 0.2539780896E+09 a.u. ( 0.6911095E+10 eV, 0.1593738E+12 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2208688787E-09 -0.2660325293E-09 -0.4036380119E-09 + Norm of gradient is: 0.5314884880E-09 + + Components of Laplacian in x/y/z are: + -0.9997241300E+07 -0.9997304698E+07 -0.9997296196E+07 + Total: -0.2999184219E+08 + + Hessian matrix: + -0.9997241300E+07 0.1245778890E+02 0.8581954452E+01 + 0.1245778890E+02 -0.9997304698E+07 -0.2609402775E+02 + 0.8581954452E+01 -0.2609402775E+02 -0.9997296196E+07 + Eigenvalues of Hessian: -0.9997329455E+07 -0.9997274072E+07 -0.9997238666E+07 + Eigenvectors(columns) of Hessian: + -0.1683619178E+00 -0.4129143919E-01 0.9848600315E+00 + 0.7539663378E+00 0.6382071709E+00 0.1556482203E+00 + 0.6349716735E+00 -0.7687565441E+00 0.7631742804E-01 + Determinant of Hessian: -0.9991844411E+21 + Ellipticity of electron density: 0.000006 + eta index: -1.000009 + + ---------------- CP 91, Type (3,+3) ---------------- + Position (Bohr): 0.455670577303 -2.862977395174 1.720775828895 + Position (Angstrom): 0.241130485188 -1.515022392856 0.910595353724 + Density of all electrons: 0.4370228030E-02 + Density of Alpha electrons: 0.2185114015E-02 + Density of Beta electrons: 0.2185114015E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3847652852E-02 + G(r) in X,Y,Z: 0.1500159765E-02 0.1513327518E-02 0.8341655689E-03 + Hamiltonian kinetic energy K(r): -0.1233497505E-02 + Potential energy density V(r): -0.2614155346E-02 + Energy density E(r) or H(r): 0.1233497505E-02 + Laplacian of electron density: 0.2032460143E-01 + Electron localization function (ELF): 0.7502979540E-02 + Localized orbital locator (LOL): 0.8018277372E-01 + Local information entropy: 0.1750203640E-03 + Reduced density gradient (RDG): 0.6211845309E-15 + Reduced density gradient with promolecular approximation: 0.4298092050E+00 + Sign(lambda2)*rho: 0.4370228030E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9394106155E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7886757559E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4797565003E-03 + Wavefunction value for orbital 1 : 0.2179637615E-04 + Average local ionization energy (ALIE): 0.4301655141E+00 + Delta-g (under promolecular approximation): 0.1028304224E-01 + Delta-g (under Hirshfeld partition): 0.6941564845E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5098856071E+02 + ESP from electrons: -0.4389281906E+02 + Total ESP: 0.7095741646E+01 a.u. ( 0.1930849E+03 eV, 0.4452649E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7589415207E-18 0.2168404345E-18 -0.2656295323E-17 + Norm of gradient is: 0.2771085861E-17 + + Components of Laplacian in x/y/z are: + 0.8967161848E-02 0.8936623950E-02 0.2420815630E-02 + Total: 0.2032460143E-01 + + Hessian matrix: + 0.8967161848E-02 -0.2898219420E-02 0.1669001356E-02 + -0.2898219420E-02 0.8936623950E-02 0.7022916943E-03 + 0.1669001356E-02 0.7022916943E-03 0.2420815630E-02 + Eigenvalues of Hessian: 0.1725824567E-02 0.6696046668E-02 0.1190273019E-01 + Eigenvectors(columns) of Hessian: + -0.2988740962E+00 0.6238693702E+00 -0.7221227621E+00 + -0.2107731798E+00 0.6948667202E+00 0.6875572033E+00 + 0.9307249547E+00 0.3576971485E+00 -0.7618273203E-01 + Determinant of Hessian: 0.1375503526E-06 + Ellipticity of electron density: -0.742262 + eta index: 0.144994 + + ---------------- CP 92, Type (3,+1) ---------------- + Position (Bohr): -2.732680623125 0.143895163933 3.603704028647 + Position (Angstrom): -1.446072310434 0.076146041513 1.906998046799 + Density of all electrons: 0.6669297719E-02 + Density of Alpha electrons: 0.3334648860E-02 + Density of Beta electrons: 0.3334648860E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5715765658E-02 + G(r) in X,Y,Z: 0.5577257187E-03 0.3111138265E-02 0.2046901674E-02 + Hamiltonian kinetic energy K(r): -0.1030130917E-02 + Potential energy density V(r): -0.4685634741E-02 + Energy density E(r) or H(r): 0.1030130917E-02 + Laplacian of electron density: 0.2698358630E-01 + Electron localization function (ELF): 0.1384675878E-01 + Localized orbital locator (LOL): 0.1061075494E+00 + Local information entropy: 0.2568801219E-03 + Reduced density gradient (RDG): 0.5775762067E-15 + Reduced density gradient with promolecular approximation: 0.4725080619E+00 + Sign(lambda2)*rho: 0.6669297719E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8890217152E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2152709157E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4745462791E-03 + Wavefunction value for orbital 1 : 0.1580439932E-04 + Average local ionization energy (ALIE): 0.3799596653E+00 + Delta-g (under promolecular approximation): 0.1336187250E-01 + Delta-g (under Hirshfeld partition): 0.1237716387E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4633387079E+02 + ESP from electrons: -0.4105335133E+02 + Total ESP: 0.5280519463E+01 a.u. ( 0.1436902E+03 eV, 0.3313579E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6234162492E-18 -0.4119968255E-17 0.8673617380E-18 + Norm of gradient is: 0.4256184046E-17 + + Components of Laplacian in x/y/z are: + -0.2722247712E-02 0.1999602703E-01 0.9709806981E-02 + Total: 0.2698358630E-01 + + Hessian matrix: + -0.2722247712E-02 0.6358744946E-02 -0.3101094268E-02 + 0.6358744946E-02 0.1999602703E-01 -0.5611256335E-02 + -0.3101094268E-02 -0.5611256335E-02 0.9709806981E-02 + Eigenvalues of Hessian: -0.4576808717E-02 0.7247059820E-02 0.2431333520E-01 + Eigenvectors(columns) of Hessian: + 0.9672366501E+00 -0.2096761264E-01 -0.2530091341E+00 + -0.2222868394E+00 0.4114952849E+00 -0.8838892417E+00 + 0.1226451129E+00 0.9111706699E+00 0.3933524966E+00 + Determinant of Hessian: -0.8064345865E-06 + Ellipticity of electron density: -1.631540 + eta index: 0.188243 + + ---------------- CP 93, Type (3,+1) ---------------- + Position (Bohr): 1.734840686391 1.130640728717 1.811730736465 + Position (Angstrom): 0.918038155786 0.598309307356 0.958726618030 + Density of all electrons: 0.2031924370E-01 + Density of Alpha electrons: 0.1015962185E-01 + Density of Beta electrons: 0.1015962185E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2017015790E-01 + G(r) in X,Y,Z: 0.3732644975E-02 0.6678432346E-02 0.9759080579E-02 + Hamiltonian kinetic energy K(r): -0.5227893032E-03 + Potential energy density V(r): -0.1964736860E-01 + Energy density E(r) or H(r): 0.5227893032E-03 + Laplacian of electron density: 0.8277178881E-01 + Electron localization function (ELF): 0.4429002955E-01 + Localized orbital locator (LOL): 0.1772120036E+00 + Local information entropy: 0.7006154549E-03 + Reduced density gradient (RDG): 0.2708895805E-15 + Reduced density gradient with promolecular approximation: 0.7351047212E-01 + Sign(lambda2)*rho: 0.2031924370E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2402931013E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1001063023E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2393940660E-02 + Wavefunction value for orbital 1 : 0.4635848577E-05 + Average local ionization energy (ALIE): 0.5674372403E+00 + Delta-g (under promolecular approximation): 0.4449780634E-01 + Delta-g (under Hirshfeld partition): 0.3970058972E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5761339809E+02 + ESP from electrons: -0.4788685748E+02 + Total ESP: 0.9726540606E+01 a.u. ( 0.2646726E+03 eV, 0.6103501E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-17 0.5095750211E-17 -0.1084202172E-17 + Norm of gradient is: 0.1011799402E-16 + + Components of Laplacian in x/y/z are: + 0.7892443564E-03 0.2251264263E-01 0.5946990182E-01 + Total: 0.8277178881E-01 + + Hessian matrix: + 0.7892443564E-03 0.1927707228E-01 0.2239392927E-01 + 0.1927707228E-01 0.2251264263E-01 -0.1529364731E-01 + 0.2239392927E-01 -0.1529364731E-01 0.5946990182E-01 + Eigenvalues of Hessian: -0.1972353446E-01 0.3369166247E-01 0.6880366080E-01 + Eigenvectors(columns) of Hessian: + -0.8111002107E+00 0.5275998151E+00 0.2524972939E+00 + 0.4873231626E+00 0.8483032080E+00 -0.2071178469E+00 + 0.3234696021E+00 0.4494554944E-01 0.9451705212E+00 + Determinant of Hessian: -0.4572131687E-04 + Ellipticity of electron density: -1.585413 + eta index: 0.286664 + + ---------------- CP 94, Type (3,-1) ---------------- + Position (Bohr): 0.559216252439 0.673162380473 -0.830574927205 + Position (Angstrom): 0.295924496757 0.356222190984 -0.439521323424 + Density of all electrons: 0.1392764161E+02 + Density of Alpha electrons: 0.6963820803E+01 + Density of Beta electrons: 0.6963820803E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1894152223E+03 + G(r) in X,Y,Z: 0.8432217207E+02 0.3822391157E+02 0.6686913870E+02 + Hamiltonian kinetic energy K(r): 0.3082836234E+03 + Potential energy density V(r): -0.4976988457E+03 + Energy density E(r) or H(r): -0.3082836234E+03 + Laplacian of electron density: -0.4754736041E+03 + Electron localization function (ELF): 0.5989724565E+00 + Localized orbital locator (LOL): 0.5499807218E+00 + Local information entropy: 0.1507074469E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1392764161E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654706347E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1596667717E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3136005823E+02 + Wavefunction value for orbital 1 : -0.1474424589E-05 + Average local ionization energy (ALIE): 0.6204026559E+01 + Delta-g (under promolecular approximation): 0.1959286865E-02 + Delta-g (under Hirshfeld partition): 0.4026116390E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777558213E+03 + ESP from electrons: -0.8006473859E+02 + Total ESP: 0.9769108269E+02 a.u. ( 0.2658310E+04 eV, 0.6130213E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4529709940E-13 0.1065814104E-13 -0.1509903313E-13 + Norm of gradient is: 0.4892242826E-13 + + Components of Laplacian in x/y/z are: + -0.5870929715E+01 -0.3332700346E+03 -0.1363326398E+03 + Total: -0.4754736041E+03 + + Hessian matrix: + -0.5870929715E+01 -0.2885314136E+03 -0.7901444397E+02 + -0.2885314136E+03 -0.3332700346E+03 0.2291093948E+03 + -0.7901444397E+02 0.2291093948E+03 -0.1363326398E+03 + Eigenvalues of Hessian: -0.5665074851E+03 -0.1649411379E+03 0.2559750189E+03 + Eigenvectors(columns) of Hessian: + 0.3805937284E+00 -0.5822727192E+00 -0.7184058006E+00 + 0.8433849128E+00 -0.1000669783E+00 0.5279095459E+00 + -0.3792760245E+00 -0.8068116759E+00 0.4529951621E+00 + Determinant of Hessian: 0.2391840540E+08 + Ellipticity of electron density: 2.434604 + eta index: 2.213136 + + ---------------- CP 95, Type (3,-1) ---------------- + Position (Bohr): 0.310854730513 0.351219760127 -0.617568338043 + Position (Angstrom): 0.164497239289 0.185857493078 -0.326803090668 + Density of all electrons: 0.1683103910E+01 + Density of Alpha electrons: 0.8415519548E+00 + Density of Beta electrons: 0.8415519548E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4301738046E+03 + G(r) in X,Y,Z: 0.1848809070E+03 0.1231879382E+03 0.1221049593E+03 + Hamiltonian kinetic energy K(r): 0.1079699834E+03 + Potential energy density V(r): -0.5381437880E+03 + Energy density E(r) or H(r): -0.1079699834E+03 + Laplacian of electron density: 0.1288815285E+04 + Electron localization function (ELF): 0.2526053894E-03 + Localized orbital locator (LOL): 0.1564685680E-01 + Local information entropy: 0.3109937693E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1683103910E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6357649413E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3558823973E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1322536109E+03 + Wavefunction value for orbital 1 : -0.2917450503E-05 + Average local ionization energy (ALIE): 0.4191655014E+01 + Delta-g (under promolecular approximation): 0.1372939365E-02 + Delta-g (under Hirshfeld partition): 0.7235069111E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6267820216E+03 + ESP from electrons: -0.8259042180E+02 + Total ESP: 0.5441915998E+03 a.u. ( 0.1480821E+05 eV, 0.3414857E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4263256415E-13 -0.1776356839E-14 -0.1865174681E-13 + Norm of gradient is: 0.4656800005E-13 + + Components of Laplacian in x/y/z are: + 0.1022073084E+04 0.1368595614E+03 0.1298826390E+03 + Total: 0.1288815285E+04 + + Hessian matrix: + 0.1022073084E+04 -0.7393290168E+03 -0.7141549686E+03 + -0.7393290168E+03 0.1368595614E+03 0.4814819209E+03 + -0.7141549686E+03 0.4814819209E+03 0.1298826390E+03 + Eigenvalues of Hessian: -0.3488448543E+03 -0.2286608470E+03 0.1866320986E+04 + Eigenvectors(columns) of Hessian: + -0.5110152015E-01 0.6326330797E+00 -0.7727638845E+00 + -0.7412491614E+00 0.4945248144E+00 0.4538665979E+00 + 0.6692819401E+00 0.5960038544E+00 0.4436677700E+00 + Determinant of Hessian: 0.1488711244E+09 + Ellipticity of electron density: 0.525599 + eta index: 0.186916 + + ---------------- CP 96, Type (3,+1) ---------------- + Position (Bohr): -1.630623807506 0.704905531552 4.413333732389 + Position (Angstrom): -0.862888958488 0.373019943137 2.335435635290 + Density of all electrons: 0.6974202606E-02 + Density of Alpha electrons: 0.3487101303E-02 + Density of Beta electrons: 0.3487101303E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5381787937E-02 + G(r) in X,Y,Z: 0.1698426016E-02 0.1550113515E-02 0.2133248407E-02 + Hamiltonian kinetic energy K(r): -0.9420986379E-03 + Potential energy density V(r): -0.4439689299E-02 + Energy density E(r) or H(r): 0.9420986379E-03 + Laplacian of electron density: 0.2529554630E-01 + Electron localization function (ELF): 0.1804723612E-01 + Localized orbital locator (LOL): 0.1195794241E+00 + Local information entropy: 0.2674944833E-03 + Reduced density gradient (RDG): 0.3757520473E-14 + Reduced density gradient with promolecular approximation: 0.4281823934E+00 + Sign(lambda2)*rho: 0.6974202606E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8928654967E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1633190980E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4231164119E-03 + Wavefunction value for orbital 1 : 0.3510550872E-04 + Average local ionization energy (ALIE): 0.3716531526E+00 + Delta-g (under promolecular approximation): 0.1392075286E-01 + Delta-g (under Hirshfeld partition): 0.1312372966E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4576458000E+02 + ESP from electrons: -0.4064839754E+02 + Total ESP: 0.5116182458E+01 a.u. ( 0.1392184E+03 eV, 0.3210456E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2217193443E-16 -0.1713039433E-16 0.1214306433E-16 + Norm of gradient is: 0.3053684819E-16 + + Components of Laplacian in x/y/z are: + 0.7470442687E-02 0.6540875980E-02 0.1128422763E-01 + Total: 0.2529554630E-01 + + Hessian matrix: + 0.7470442687E-02 -0.2923380166E-02 -0.3353996082E-03 + -0.2923380166E-02 0.6540875980E-02 -0.1291271660E-01 + -0.3353996082E-03 -0.1291271660E-01 0.1128422763E-01 + Eigenvalues of Hessian: -0.4717018209E-02 0.7792029703E-02 0.2222053481E-01 + Eigenvectors(columns) of Hessian: + 0.1994320465E+00 0.9736699346E+00 0.1104251663E+00 + 0.7605311755E+00 -0.8273805901E-01 -0.6440083421E+00 + 0.6179151963E+00 -0.2124176832E+00 0.7570069603E+00 + Determinant of Hessian: -0.8167190008E-06 + Ellipticity of electron density: -1.605365 + eta index: 0.212282 + + ---------------- CP 97, Type (3,+1) ---------------- + Position (Bohr): 0.323608786058 -2.950864838889 2.064596180066 + Position (Angstrom): 0.171246394830 -1.561530425195 1.092537248208 + Density of all electrons: 0.4408347476E-02 + Density of Alpha electrons: 0.2204173738E-02 + Density of Beta electrons: 0.2204173738E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3723389182E-02 + G(r) in X,Y,Z: 0.1533349110E-02 0.1596239355E-02 0.5938007168E-03 + Hamiltonian kinetic energy K(r): -0.1173490704E-02 + Potential energy density V(r): -0.2549898477E-02 + Energy density E(r) or H(r): 0.1173490704E-02 + Laplacian of electron density: 0.1958751954E-01 + Electron localization function (ELF): 0.8239926384E-02 + Localized orbital locator (LOL): 0.8374158277E-01 + Local information entropy: 0.1764082699E-03 + Reduced density gradient (RDG): 0.1154904530E-14 + Reduced density gradient with promolecular approximation: 0.4502909899E+00 + Sign(lambda2)*rho: 0.4408347476E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8683235610E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4947775495E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4310728469E-03 + Wavefunction value for orbital 1 : 0.1925485303E-04 + Average local ionization energy (ALIE): 0.4086052304E+00 + Delta-g (under promolecular approximation): 0.1005593371E-01 + Delta-g (under Hirshfeld partition): 0.7225574505E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4963091000E+02 + ESP from electrons: -0.4302131233E+02 + Total ESP: 0.6609597670E+01 a.u. ( 0.1798563E+03 eV, 0.4147589E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-17 -0.2385244779E-17 0.1138412281E-17 + Norm of gradient is: 0.5078708969E-17 + + Components of Laplacian in x/y/z are: + 0.9383616741E-02 0.9713396480E-02 0.4905063220E-03 + Total: 0.1958751954E-01 + + Hessian matrix: + 0.9383616741E-02 -0.3121874515E-02 0.3599125892E-02 + -0.3121874515E-02 0.9713396480E-02 0.1710456631E-02 + 0.3599125892E-02 0.1710456631E-02 0.4905063220E-03 + Eigenvalues of Hessian: -0.1442511507E-02 0.8203963010E-02 0.1282606804E-01 + Eigenvectors(columns) of Hessian: + -0.3679895970E+00 0.5716166451E+00 -0.7333744388E+00 + -0.2406838057E+00 0.7032808429E+00 0.6689300126E+00 + 0.8981397231E+00 0.4226706367E+00 -0.1212211644E+00 + Determinant of Hessian: -0.1517876787E-06 + Ellipticity of electron density: -1.175831 + eta index: 0.112467 + + ---------------- CP 98, Type (3,+1) ---------------- + Position (Bohr): 0.296322820461 0.354606613340 -0.665886919255 + Position (Angstrom): 0.156807283659 0.187649738615 -0.352372182708 + Density of all electrons: 0.1539654362E+01 + Density of Alpha electrons: 0.7698271808E+00 + Density of Beta electrons: 0.7698271808E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4409380632E+03 + G(r) in X,Y,Z: 0.1655199477E+03 0.1089312291E+03 0.1664868864E+03 + Hamiltonian kinetic energy K(r): 0.7648605881E+02 + Potential energy density V(r): -0.5174241220E+03 + Energy density E(r) or H(r): -0.7648605881E+02 + Laplacian of electron density: 0.1457808018E+04 + Electron localization function (ELF): 0.1786687078E-03 + Localized orbital locator (LOL): 0.1319155272E-01 + Local information entropy: 0.2894574140E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1539654362E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5816774698E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3726774271E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1431269833E+03 + Wavefunction value for orbital 1 : -0.2145702394E-05 + Average local ionization energy (ALIE): 0.4564856303E+01 + Delta-g (under promolecular approximation): 0.1380131745E-02 + Delta-g (under Hirshfeld partition): 0.6861436716E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6076687403E+03 + ESP from electrons: -0.8256289719E+02 + Total ESP: 0.5251058431E+03 a.u. ( 0.1428886E+05 eV, 0.3295092E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1243449788E-13 -0.3108624469E-13 -0.5329070518E-14 + Norm of gradient is: 0.3390236480E-13 + + Components of Laplacian in x/y/z are: + 0.1087497468E+04 0.9158106629E+02 0.2787294830E+03 + Total: 0.1457808018E+04 + + Hessian matrix: + 0.1087497468E+04 -0.7277895545E+03 -0.6002101923E+00 + -0.7277895545E+03 0.9158106629E+02 -0.1681877722E+02 + -0.6002101923E+00 -0.1681877722E+02 0.2787294830E+03 + Eigenvalues of Hessian: -0.2927017380E+03 0.2790866194E+03 0.1471423136E+04 + Eigenvectors(columns) of Hessian: + 0.4662783371E+00 -0.1779571705E-01 -0.8844590577E+00 + 0.8842406050E+00 -0.2059144501E-01 0.4665774801E+00 + 0.2651537087E-01 0.9996295838E+00 -0.6134350871E-02 + Determinant of Hessian: -0.1201992884E+09 + Ellipticity of electron density: -2.048785 + eta index: 0.198924 + + ---------------- CP 99, Type (3,+1) ---------------- + Position (Bohr): 0.380872219928 -0.009637577355 -0.977545045439 + Position (Angstrom): 0.201548899052 -0.005099986305 -0.517294560677 + Density of all electrons: 0.1255976297E+02 + Density of Alpha electrons: 0.6279881485E+01 + Density of Beta electrons: 0.6279881485E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1918607015E+03 + G(r) in X,Y,Z: 0.7789051677E+02 0.5700722602E+02 0.5696295869E+02 + Hamiltonian kinetic energy K(r): 0.2553495698E+03 + Potential energy density V(r): -0.4472102713E+03 + Energy density E(r) or H(r): -0.2553495698E+03 + Laplacian of electron density: -0.2539554733E+03 + Electron localization function (ELF): 0.5077340847E+00 + Localized orbital locator (LOL): 0.5038672867E+00 + Local information entropy: 0.1406103042E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1255976297E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1632360056E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1679271136E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1926208075E+02 + Wavefunction value for orbital 1 : -0.3101626748E-05 + Average local ionization energy (ALIE): 0.6885954415E+01 + Delta-g (under promolecular approximation): 0.1886168515E-02 + Delta-g (under Hirshfeld partition): 0.3463355904E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760694644E+03 + ESP from electrons: -0.7974279516E+02 + Total ESP: 0.9632666923E+02 a.u. ( 0.2621182E+04 eV, 0.6044595E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2087219286E-13 0.3019806627E-13 0.8881784197E-14 + Norm of gradient is: 0.3776847537E-13 + + Components of Laplacian in x/y/z are: + 0.7983738799E+02 -0.1667012568E+03 -0.1670916045E+03 + Total: -0.2539554733E+03 + + Hessian matrix: + 0.7983738799E+02 -0.1036850366E+02 -0.1182524804E+02 + -0.1036850366E+02 -0.1667012568E+03 -0.3773197583E+03 + -0.1182524804E+02 -0.3773197583E+03 -0.1670916045E+03 + Eigenvalues of Hessian: -0.5446106520E+03 0.8022371953E+02 0.2104314592E+03 + Eigenvectors(columns) of Hessian: + -0.2512410701E-01 0.9996533142E+00 -0.7875959251E-02 + -0.7066765814E+00 -0.2333220659E-01 -0.7071519055E+00 + -0.7070905095E+00 -0.1220080419E-01 0.7070177875E+00 + Determinant of Hessian: -0.9193896114E+07 + Ellipticity of electron density: -7.788649 + eta index: 2.588067 + + ---------------- CP 100, Type (3,-1) ---------------- + Position (Bohr): 0.468635418715 0.354984438528 -0.713957384257 + Position (Angstrom): 0.247991183806 0.187849675094 -0.377809977304 + Density of all electrons: 0.1704296365E+01 + Density of Alpha electrons: 0.8521481824E+00 + Density of Beta electrons: 0.8521481824E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4333952147E+03 + G(r) in X,Y,Z: 0.1768968618E+03 0.1292253287E+03 0.1272730242E+03 + Hamiltonian kinetic energy K(r): 0.1112875807E+03 + Potential energy density V(r): -0.5446827953E+03 + Energy density E(r) or H(r): -0.1112875807E+03 + Laplacian of electron density: 0.1288430536E+04 + Electron localization function (ELF): 0.2594617208E-03 + Localized orbital locator (LOL): 0.1585449161E-01 + Local information entropy: 0.3141369266E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1704296365E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6394504290E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7635381996E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1108599252E+03 + Wavefunction value for orbital 1 : 0.9279142215E-05 + Average local ionization energy (ALIE): 0.4148233186E+01 + Delta-g (under promolecular approximation): 0.1475406341E-02 + Delta-g (under Hirshfeld partition): 0.7500732706E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6280431299E+03 + ESP from electrons: -0.8260173715E+02 + Total ESP: 0.5454413927E+03 a.u. ( 0.1484222E+05 eV, 0.3422699E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1065814104E-13 -0.7105427358E-14 0.1776356839E-14 + Norm of gradient is: 0.1293207299E-13 + + Components of Laplacian in x/y/z are: + 0.8940879011E+03 0.2136079919E+03 0.1807346430E+03 + Total: 0.1288430536E+04 + + Hessian matrix: + 0.8940879011E+03 0.7690844903E+03 -0.7484787656E+03 + 0.7690844903E+03 0.2136079919E+03 -0.5659860310E+03 + -0.7484787656E+03 -0.5659860310E+03 0.1807346430E+03 + Eigenvalues of Hessian: -0.3690574556E+03 -0.2464195126E+03 0.1903907504E+04 + Eigenvectors(columns) of Hessian: + -0.4093896143E-02 0.6852695762E+00 -0.7282780018E+00 + -0.6939741470E+00 -0.5263073374E+00 -0.4913252180E+00 + -0.7199882800E+00 0.5033946707E+00 0.4777140172E+00 + Determinant of Hessian: 0.1731469808E+09 + Ellipticity of electron density: 0.497680 + eta index: 0.193842 + + ---------------- CP 101, Type (3,-1) ---------------- + Position (Bohr): 0.776529292030 0.289255345357 -0.456143397732 + Position (Angstrom): 0.410921604941 0.153067336895 -0.241380690984 + Density of all electrons: 0.1430963309E+02 + Density of Alpha electrons: 0.7154816545E+01 + Density of Beta electrons: 0.7154816545E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1751164843E+03 + G(r) in X,Y,Z: 0.1530855815E+02 0.1140684022E+03 0.4573952400E+02 + Hamiltonian kinetic energy K(r): 0.3235124510E+03 + Potential energy density V(r): -0.4986289353E+03 + Energy density E(r) or H(r): -0.3235124510E+03 + Laplacian of electron density: -0.5935838668E+03 + Electron localization function (ELF): 0.6566402218E+00 + Localized orbital locator (LOL): 0.5803423141E+00 + Local information entropy: 0.1534380434E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430963309E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659771730E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691521910E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4993734508E+02 + Wavefunction value for orbital 1 : -0.4347257738E-05 + Average local ionization energy (ALIE): 0.6019276371E+01 + Delta-g (under promolecular approximation): 0.1758907829E-02 + Delta-g (under Hirshfeld partition): 0.3741590272E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1781681195E+03 + ESP from electrons: -0.8011409067E+02 + Total ESP: 0.9805402888E+02 a.u. ( 0.2668186E+04 eV, 0.6152988E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1054711873E-13 0.5329070518E-14 -0.1776356839E-14 + Norm of gradient is: 0.1194973430E-13 + + Components of Laplacian in x/y/z are: + -0.4887671559E+03 0.1862737305E+03 -0.2910904414E+03 + Total: -0.5935838668E+03 + + Hessian matrix: + -0.4887671559E+03 0.2322931470E+02 -0.1515012825E+03 + 0.2322931470E+02 0.1862737305E+03 0.9909608079E+01 + -0.1515012825E+03 0.9909608079E+01 -0.2910904414E+03 + Eigenvalues of Hessian: -0.5716543338E+03 -0.2090514027E+03 0.1871218697E+03 + Eigenvectors(columns) of Hessian: + 0.8789356405E+00 -0.4758671812E+00 0.3197758202E-01 + -0.3315872561E-01 0.5915625268E-02 0.9994325912E+00 + 0.4757863373E+00 0.8794972605E+00 0.1057969541E-01 + Determinant of Hessian: 0.2236202530E+08 + Ellipticity of electron density: 1.734516 + eta index: 3.054984 + + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + + ---------------- CP 103, Type (3,-3) ---------------- + Corresponding nucleus: 3(C ) + Position (Bohr): 2.643160634122 -5.469807747751 0.746438519151 + Position (Angstrom): 1.398700372333 -2.894497608131 0.394998253675 + Density of all electrons: 0.1124118619E+03 + Density of Alpha electrons: 0.5620593097E+02 + Density of Beta electrons: 0.5620593097E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5750114052E+01 + G(r) in X,Y,Z: 0.1793649188E+01 0.2011802399E+01 0.1944662466E+01 + Hamiltonian kinetic energy K(r): 0.6474835300E+05 + Potential energy density V(r): -0.6475410312E+05 + Energy density E(r) or H(r): -0.6474835300E+05 + Laplacian of electron density: -0.2589704116E+06 + Electron localization function (ELF): 0.9999994150E+00 + Localized orbital locator (LOL): 0.9992357146E+00 + Local information entropy: 0.3658400876E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124118619E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213903191E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1121258068E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3367001151E+04 + Wavefunction value for orbital 1 : -0.4356252046E-04 + Average local ionization energy (ALIE): 0.9517399985E+01 + Delta-g (under promolecular approximation): 0.5137155344E-01 + Delta-g (under Hirshfeld partition): 0.6140295761E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1059617060E+07 + ESP from electrons: -0.5174126028E+02 + Total ESP: 0.1059565318E+07 a.u. ( 0.2883224E+08 eV, 0.6648878E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6168843214E-11 -0.3206013233E-10 -0.2886579864E-14 + Norm of gradient is: 0.3264822690E-10 + + Components of Laplacian in x/y/z are: + -0.8632377307E+05 -0.8632329152E+05 -0.8632334698E+05 + Total: -0.2589704116E+06 + + Hessian matrix: + -0.8632377307E+05 -0.4627509211E+00 -0.7608976583E+00 + -0.4627509211E+00 -0.8632329152E+05 0.2172113439E+00 + -0.7608976583E+00 0.2172113439E+00 -0.8632334698E+05 + Eigenvalues of Hessian: -0.8632440710E+05 -0.8632350404E+05 -0.8632250042E+05 + Eigenvectors(columns) of Hessian: + -0.8120667026E+00 -0.1234004041E+00 0.5703683116E+00 + -0.2326453001E+00 -0.8279010725E+00 -0.5103488792E+00 + -0.5351857948E+00 0.5471308385E+00 -0.6436023700E+00 + Determinant of Hessian: -0.6432601930E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000022 + + ---------------- CP 104, Type (3,-3) ---------------- + Corresponding nucleus: 4(C ) + Position (Bohr): 3.595582298560 -7.865419326346 0.371897928053 + Position (Angstrom): 1.902700212324 -4.162200661699 0.196799908308 + Density of all electrons: 0.1124380540E+03 + Density of Alpha electrons: 0.5621902698E+02 + Density of Beta electrons: 0.5621902698E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778242898E+01 + G(r) in X,Y,Z: 0.1783335218E+01 0.2057647545E+01 0.1937260135E+01 + Hamiltonian kinetic energy K(r): 0.6476411023E+05 + Potential energy density V(r): -0.6476988848E+05 + Energy density E(r) or H(r): -0.6476411023E+05 + Laplacian of electron density: -0.2590333280E+06 + Electron localization function (ELF): 0.9999994097E+00 + Localized orbital locator (LOL): 0.9992322766E+00 + Local information entropy: 0.3658304189E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124380540E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213962040E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3749114752E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2381299539E+04 + Wavefunction value for orbital 1 : 0.1071048166E-04 + Average local ionization energy (ALIE): 0.9497446436E+01 + Delta-g (under promolecular approximation): 0.3747964002E-01 + Delta-g (under Hirshfeld partition): 0.4631984143E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4676523931E+07 + ESP from electrons: -0.4641549708E+02 + Total ESP: 0.4676477516E+07 a.u. ( 0.1272534E+09 eV, 0.2934536E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1847409725E-10 0.6507017147E-11 0.9512390875E-12 + Norm of gradient is: 0.1960965061E-10 + + Components of Laplacian in x/y/z are: + -0.8634485016E+05 -0.8634407745E+05 -0.8634440035E+05 + Total: -0.2590333280E+06 + + Hessian matrix: + -0.8634485016E+05 -0.2319427470E+00 -0.5124930176E+00 + -0.2319427470E+00 -0.8634407745E+05 -0.1589322597E+00 + -0.5124930176E+00 -0.1589322597E+00 -0.8634440035E+05 + Eigenvalues of Hessian: -0.8634525219E+05 -0.8634406623E+05 -0.8634400953E+05 + Eigenvectors(columns) of Hessian: + -0.8135580189E+00 -0.5656043654E+00 0.1349631495E+00 + -0.2327247306E+00 0.1040135063E+00 -0.9669645238E+00 + -0.5328813654E+00 0.8180910050E+00 0.2162511457E+00 + Determinant of Hessian: -0.6437291437E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000014 + + ---------------- CP 105, Type (3,-3) ---------------- + Corresponding nucleus: 5(C ) + Position (Bohr): 5.118512695743 -8.269065028904 -1.774263698007 + Position (Angstrom): 2.708600272305 -4.375800768771 -0.938899915118 + Density of all electrons: 0.1124494665E+03 + Density of Alpha electrons: 0.5622473326E+02 + Density of Beta electrons: 0.5622473326E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5748373130E+01 + G(r) in X,Y,Z: 0.1744977573E+01 0.2058805651E+01 0.1944589906E+01 + Hamiltonian kinetic energy K(r): 0.6477146166E+05 + Potential energy density V(r): -0.6477721003E+05 + Energy density E(r) or H(r): -0.6477146166E+05 + Laplacian of electron density: -0.2590628531E+06 + Electron localization function (ELF): 0.9999994160E+00 + Localized orbital locator (LOL): 0.9992363713E+00 + Local information entropy: 0.3658261990E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124494665E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213964733E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2835114323E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2085418799E+04 + Wavefunction value for orbital 1 : -0.1008988803E-04 + Average local ionization energy (ALIE): 0.9505928676E+01 + Delta-g (under promolecular approximation): 0.3624926101E-01 + Delta-g (under Hirshfeld partition): 0.4451655749E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3989245150E+07 + ESP from electrons: -0.4482089263E+02 + Total ESP: 0.3989200329E+07 a.u. ( 0.1085517E+09 eV, 0.2503263E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2914726793E-10 0.2462630100E-10 -0.6999373303E-11 + Norm of gradient is: 0.3879444748E-10 + + Components of Laplacian in x/y/z are: + -0.8635479152E+05 -0.8635384109E+05 -0.8635422052E+05 + Total: -0.2590628531E+06 + + Hessian matrix: + -0.8635479152E+05 -0.2848449584E+00 -0.6530130059E+00 + -0.2848449584E+00 -0.8635384109E+05 -0.1872144002E+00 + -0.6530130059E+00 -0.1872144002E+00 -0.8635422052E+05 + Eigenvalues of Hessian: -0.8635529844E+05 -0.8635379334E+05 -0.8635376135E+05 + Eigenvectors(columns) of Hessian: + -0.8147849616E+00 -0.5516350109E+00 0.1783936127E+00 + -0.2277430222E+00 0.2156962084E-01 -0.9734823405E+00 + -0.5331590590E+00 0.8338066719E+00 0.1432056273E+00 + Determinant of Hessian: -0.6439492897E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 106, Type (3,-3) ---------------- + Corresponding nucleus: 16(H ) + Position (Bohr): 5.850854638684 -10.075923523537 -2.151413851508 + Position (Angstrom): 3.096138939098 -5.331949107457 -1.138479181439 + Density of all electrons: 0.3928450825E+00 + Density of Alpha electrons: 0.1964225413E+00 + Density of Beta electrons: 0.1964225413E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7885036017E-02 + G(r) in X,Y,Z: 0.3055609253E-02 0.1875292357E-02 0.2954134407E-02 + Hamiltonian kinetic energy K(r): 0.3196098140E+01 + Potential energy density V(r): -0.3203983176E+01 + Energy density E(r) or H(r): -0.3196098140E+01 + Laplacian of electron density: -0.1275285242E+02 + Electron localization function (ELF): 0.9998297478E+00 + Localized orbital locator (LOL): 0.9871350102E+00 + Local information entropy: 0.9329701781E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3928450825E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852492967E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2218771544E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8565182623E-01 + Wavefunction value for orbital 1 : -0.5443922813E-05 + Average local ionization energy (ALIE): 0.4608194632E+00 + Delta-g (under promolecular approximation): 0.1215841884E+00 + Delta-g (under Hirshfeld partition): 0.2461131689E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4683976168E+02 + ESP from electrons: -0.2825238505E+02 + Total ESP: 0.1858737663E+02 a.u. ( 0.5057882E+03 eV, 0.1166376E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1864827737E-14 0.3076315244E-14 0.4996003611E-15 + Norm of gradient is: 0.3631927655E-14 + + Components of Laplacian in x/y/z are: + -0.4372005479E+01 -0.3946207911E+01 -0.4434639027E+01 + Total: -0.1275285242E+02 + + Hessian matrix: + -0.4372005479E+01 -0.2042010342E+00 -0.3993498501E-01 + -0.2042010342E+00 -0.3946207911E+01 0.1057234564E+00 + -0.3993498501E-01 0.1057234564E+00 -0.4434639027E+01 + Eigenvalues of Hessian: -0.4457720049E+01 -0.4452586001E+01 -0.3842546367E+01 + Eigenvectors(columns) of Hessian: + -0.4461885420E+00 -0.8167923074E+00 -0.3657404975E+00 + -0.3484956503E+00 -0.2178407470E+00 0.9116447722E+00 + 0.8242976202E+00 -0.5342244243E+00 0.1874505211E+00 + Determinant of Hessian: -0.7626832772E+02 + Ellipticity of electron density: 0.001153 + eta index: -1.160095 + + ---------------- CP 107, Type (3,-3) ---------------- + Corresponding nucleus: 6(C ) + Position (Bohr): 5.623447754448 -6.289195872618 -3.344438865553 + Position (Angstrom): 2.975800398357 -3.328099130695 -1.769800830909 + Density of all electrons: 0.1124158044E+03 + Density of Alpha electrons: 0.5620790219E+02 + Density of Beta electrons: 0.5620790219E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5799667514E+01 + G(r) in X,Y,Z: 0.1801847099E+01 0.2035777818E+01 0.1962042596E+01 + Hamiltonian kinetic energy K(r): 0.6474993049E+05 + Potential energy density V(r): -0.6475573016E+05 + Energy density E(r) or H(r): -0.6474993049E+05 + Laplacian of electron density: -0.2589765233E+06 + Electron localization function (ELF): 0.9999994049E+00 + Localized orbital locator (LOL): 0.9992291782E+00 + Local information entropy: 0.3658386337E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124158044E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213949813E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1186223967E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2270837101E+04 + Wavefunction value for orbital 1 : -0.2045858356E-04 + Average local ionization energy (ALIE): 0.9505137416E+01 + Delta-g (under promolecular approximation): 0.3689187271E-01 + Delta-g (under Hirshfeld partition): 0.4512578199E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2504126063E+07 + ESP from electrons: -0.4722583456E+02 + Total ESP: 0.2504078838E+07 a.u. ( 0.6813945E+08 eV, 0.1571335E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2003452959E-11 0.3752276267E-10 0.1512504011E-10 + Norm of gradient is: 0.4050602894E-10 + + Components of Laplacian in x/y/z are: + -0.8632583970E+05 -0.8632529721E+05 -0.8632538639E+05 + Total: -0.2589765233E+06 + + Hessian matrix: + -0.8632583970E+05 -0.9469318580E-01 -0.4750728792E+00 + -0.9469318580E-01 -0.8632529721E+05 -0.2220313468E+00 + -0.4750728792E+00 -0.2220313468E+00 -0.8632538639E+05 + Eigenvalues of Hessian: -0.8632618472E+05 -0.8632532706E+05 -0.8632501153E+05 + Eigenvectors(columns) of Hessian: + -0.8094219293E+00 0.4344126907E+00 -0.3951224550E+00 + -0.2223350544E+00 -0.8494794413E+00 -0.4784890828E+00 + -0.5435101323E+00 -0.2994499840E+00 0.7841724576E+00 + Determinant of Hessian: -0.6433057373E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 108, Type (3,-3) ---------------- + Corresponding nucleus: 17(H ) + Position (Bohr): 6.746180313950 -6.571178679304 -4.952247567759 + Position (Angstrom): 3.569924882785 -3.477318005859 -2.620616555608 + Density of all electrons: 0.3967195607E+00 + Density of Alpha electrons: 0.1983597803E+00 + Density of Beta electrons: 0.1983597803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8655835411E-02 + G(r) in X,Y,Z: 0.3163971390E-02 0.2997917934E-02 0.2493946086E-02 + Hamiltonian kinetic energy K(r): 0.3240349990E+01 + Potential energy density V(r): -0.3249005825E+01 + Energy density E(r) or H(r): -0.3240349990E+01 + Laplacian of electron density: -0.1292677662E+02 + Electron localization function (ELF): 0.9998014886E+00 + Localized orbital locator (LOL): 0.9861207980E+00 + Local information entropy: 0.9407610035E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3967195607E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2863331066E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8468701257E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9667769696E-01 + Wavefunction value for orbital 1 : 0.4367773294E-06 + Average local ionization energy (ALIE): 0.4669670319E+00 + Delta-g (under promolecular approximation): 0.1230759500E+00 + Delta-g (under Hirshfeld partition): 0.2496368118E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5070540467E+02 + ESP from electrons: -0.3149861626E+02 + Total ESP: 0.1920678841E+02 a.u. ( 0.5226433E+03 eV, 0.1205245E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1550842788E-14 0.3321995456E-15 0.4198030812E-15 + Norm of gradient is: 0.1640641495E-14 + + Components of Laplacian in x/y/z are: + -0.4316311715E+01 -0.4500108030E+01 -0.4110356873E+01 + Total: -0.1292677662E+02 + + Hessian matrix: + -0.4316311715E+01 -0.5106133574E-01 -0.2777634787E+00 + -0.5106133574E-01 -0.4500108030E+01 0.7551815888E-01 + -0.2777634787E+00 0.7551815888E-01 -0.4110356873E+01 + Eigenvalues of Hessian: -0.4514331158E+01 -0.4509268286E+01 -0.3903177174E+01 + Eigenvectors(columns) of Hessian: + 0.1175911777E+00 -0.8171257491E+00 -0.5643383959E+00 + -0.9584170096E+00 -0.2421778764E+00 0.1509526809E+00 + 0.2600175967E+00 -0.5231208142E+00 0.8116251987E+00 + Determinant of Hessian: -0.7945436386E+02 + Ellipticity of electron density: 0.001123 + eta index: -1.156579 + + ---------------- CP 109, Type (3,-3) ---------------- + Corresponding nucleus: 7(C ) + Position (Bohr): 4.613574630504 -3.850127201759 -2.853860739946 + Position (Angstrom): 2.441398555263 -2.037399574249 -1.510198066670 + Density of all electrons: 0.1123867528E+03 + Density of Alpha electrons: 0.5619337641E+02 + Density of Beta electrons: 0.5619337641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5760889011E+01 + G(r) in X,Y,Z: 0.1795735842E+01 0.2098320500E+01 0.1866832670E+01 + Hamiltonian kinetic energy K(r): 0.6473308797E+05 + Potential energy density V(r): -0.6473884886E+05 + Energy density E(r) or H(r): -0.6473308797E+05 + Laplacian of electron density: -0.2589093083E+06 + Electron localization function (ELF): 0.9999994123E+00 + Localized orbital locator (LOL): 0.9992339986E+00 + Local information entropy: 0.3658493359E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123867528E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213916627E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8632710075E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3097177467E+04 + Wavefunction value for orbital 1 : -0.1367905087E-04 + Average local ionization energy (ALIE): 0.9542744651E+01 + Delta-g (under promolecular approximation): 0.4540728978E-01 + Delta-g (under Hirshfeld partition): 0.5405706151E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1287855390E+07 + ESP from electrons: -0.5324988881E+02 + Total ESP: 0.1287802140E+07 a.u. ( 0.3504288E+08 eV, 0.8081087E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2073385907E-10 -0.4939604281E-11 0.3850253449E-11 + Norm of gradient is: 0.2165911019E-10 + + Components of Laplacian in x/y/z are: + -0.8630341509E+05 -0.8630259037E+05 -0.8630330286E+05 + Total: -0.2589093083E+06 + + Hessian matrix: + -0.8630341509E+05 -0.1786559108E+00 -0.1599143206E+00 + -0.1786559108E+00 -0.8630259037E+05 -0.1334219220E+00 + -0.1599143206E+00 -0.1334219220E+00 -0.8630330286E+05 + Eigenvalues of Hessian: -0.8630357873E+05 -0.8630318954E+05 -0.8630254005E+05 + Eigenvectors(columns) of Hessian: + 0.7940117364E+00 0.5822672404E+00 0.1746717583E+00 + 0.2200253890E+00 -0.7413062688E-02 -0.9754659782E+00 + 0.5666870306E+00 -0.8129636568E+00 0.1339996348E+00 + Determinant of Hessian: -0.6428049750E+15 + Ellipticity of electron density: 0.000005 + eta index: -1.000012 + + ---------------- CP 110, Type (3,+1) ---------------- + Position (Bohr): 0.352500184649 0.350006694180 -0.754765541936 + Position (Angstrom): 0.186535064555 0.185215566223 -0.399404724367 + Density of all electrons: 0.1527048632E+01 + Density of Alpha electrons: 0.7635243161E+00 + Density of Beta electrons: 0.7635243161E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4422810197E+03 + G(r) in X,Y,Z: 0.1400634277E+03 0.1263096922E+03 0.1759078998E+03 + Hamiltonian kinetic energy K(r): 0.7103466920E+02 + Potential energy density V(r): -0.5133156889E+03 + Energy density E(r) or H(r): -0.7103466920E+02 + Laplacian of electron density: 0.1484985402E+04 + Electron localization function (ELF): 0.1727859400E-03 + Localized orbital locator (LOL): 0.1297536918E-01 + Local information entropy: 0.2875423717E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1527048632E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5705973222E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3208741610E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1307832987E+03 + Wavefunction value for orbital 1 : 0.3313397374E-05 + Average local ionization energy (ALIE): 0.4636247893E+01 + Delta-g (under promolecular approximation): 0.1438164687E-02 + Delta-g (under Hirshfeld partition): 0.6946451463E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6035465127E+03 + ESP from electrons: -0.8256066089E+02 + Total ESP: 0.5209858518E+03 a.u. ( 0.1417675E+05 eV, 0.3269238E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1154631946E-13 -0.8881784197E-14 -0.8881784197E-14 + Norm of gradient is: 0.1706135030E-13 + + Components of Laplacian in x/y/z are: + 0.2483757186E+03 0.1741433799E+03 0.1062466304E+04 + Total: 0.1484985402E+04 + + Hessian matrix: + 0.2483757186E+03 -0.4417694907E+03 0.2701959041E+03 + -0.4417694907E+03 0.1741433799E+03 -0.4305317089E+03 + 0.2701959041E+03 -0.4305317089E+03 0.1062466304E+04 + Eigenvalues of Hessian: -0.2492460276E+03 0.3370235170E+03 0.1397207913E+04 + Eigenvectors(columns) of Hessian: + 0.6191299818E+00 -0.6987996721E+00 0.3582695688E+00 + 0.7749785996E+00 0.4700230936E+00 -0.4224765811E+00 + 0.1268315253E+00 0.5392191667E+00 0.8325601807E+00 + Determinant of Hessian: -0.1173679416E+09 + Ellipticity of electron density: -1.739551 + eta index: 0.178389 + + ---------------- CP 111, Type (3,-3) ---------------- + Corresponding nucleus: 8(C ) + Position (Bohr): 5.103959103511 -1.708308012549 -4.394368127235 + Position (Angstrom): 2.700898842959 -0.903997669444 -2.325399469251 + Density of all electrons: 0.1123994349E+03 + Density of Alpha electrons: 0.5619971743E+02 + Density of Beta electrons: 0.5619971743E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5744508179E+01 + G(r) in X,Y,Z: 0.1833701377E+01 0.1949774207E+01 0.1961032595E+01 + Hamiltonian kinetic energy K(r): 0.6474150924E+05 + Potential energy density V(r): -0.6474725375E+05 + Energy density E(r) or H(r): -0.6474150924E+05 + Laplacian of electron density: -0.2589430589E+06 + Electron localization function (ELF): 0.9999994159E+00 + Localized orbital locator (LOL): 0.9992363185E+00 + Local information entropy: 0.3658446673E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123994349E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213911082E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5968284927E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2965612751E+04 + Wavefunction value for orbital 1 : 0.1524055772E-04 + Average local ionization energy (ALIE): 0.9547038608E+01 + Delta-g (under promolecular approximation): 0.4526591216E-01 + Delta-g (under Hirshfeld partition): 0.5389931019E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1190287892E+07 + ESP from electrons: -0.5298178361E+02 + Total ESP: 0.1190234910E+07 a.u. ( 0.3238794E+08 eV, 0.7468843E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1652386561E-10 -0.4822808819E-12 0.3785793901E-10 + Norm of gradient is: 0.4130973584E-10 + + Components of Laplacian in x/y/z are: + -0.8631454037E+05 -0.8631434256E+05 -0.8631417598E+05 + Total: -0.2589430589E+06 + + Hessian matrix: + -0.8631454037E+05 0.3982417717E-01 -0.4934589024E+00 + 0.3982417717E-01 -0.8631434256E+05 -0.2884161952E+00 + -0.4934589024E+00 -0.2884161952E+00 -0.8631417598E+05 + Eigenvalues of Hessian: -0.8631491822E+05 -0.8631441951E+05 -0.8631372118E+05 + Eigenvectors(columns) of Hessian: + -0.7592071039E+00 -0.4301659899E+00 -0.4884278806E+00 + -0.2487993721E+00 0.8852676231E+00 -0.3929377914E+00 + -0.6014178629E+00 0.1768006126E+00 0.7791264965E+00 + Determinant of Hessian: -0.6430563898E+15 + Ellipticity of electron density: 0.000006 + eta index: -1.000014 + + ---------------- CP 112, Type (3,-3) ---------------- + Corresponding nucleus: 9(C ) + Position (Bohr): 6.786762293895 -1.740817573838 -6.485917042226 + Position (Angstrom): 3.591399941745 -0.921200988414 -3.432199490553 + Density of all electrons: 0.1124144246E+03 + Density of Alpha electrons: 0.5620721231E+02 + Density of Beta electrons: 0.5620721231E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5802364940E+01 + G(r) in X,Y,Z: 0.1821718664E+01 0.2075030786E+01 0.1905615490E+01 + Hamiltonian kinetic energy K(r): 0.6474903328E+05 + Potential energy density V(r): -0.6475483564E+05 + Energy density E(r) or H(r): -0.6474903328E+05 + Laplacian of electron density: -0.2589729237E+06 + Electron localization function (ELF): 0.9999994043E+00 + Localized orbital locator (LOL): 0.9992288042E+00 + Local information entropy: 0.3658391426E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124144246E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213953638E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3998831179E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2158478847E+04 + Wavefunction value for orbital 1 : -0.9810805179E-05 + Average local ionization energy (ALIE): 0.9509953242E+01 + Delta-g (under promolecular approximation): 0.3689901878E-01 + Delta-g (under Hirshfeld partition): 0.4513079842E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2839038035E+07 + ESP from electrons: -0.4678760163E+02 + Total ESP: 0.2838991247E+07 a.u. ( 0.7725288E+08 eV, 0.1781495E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3597855347E-10 0.8152256648E-11 0.6310507672E-12 + Norm of gradient is: 0.3689598655E-10 + + Components of Laplacian in x/y/z are: + -0.8632461717E+05 -0.8632388321E+05 -0.8632442327E+05 + Total: -0.2589729237E+06 + + Hessian matrix: + -0.8632461717E+05 -0.1851736309E+00 -0.3930728279E+00 + -0.1851736309E+00 -0.8632388321E+05 -0.1902668675E+00 + -0.3930728279E+00 -0.1902668675E+00 -0.8632442327E+05 + Eigenvalues of Hessian: -0.8632498783E+05 -0.8632411931E+05 -0.8632381653E+05 + Eigenvectors(columns) of Hessian: + 0.7598836711E+00 0.6407542968E+00 0.1095935103E+00 + 0.2319824599E+00 -0.1098038233E+00 -0.9665025911E+00 + 0.6072569017E+00 -0.7598533092E+00 0.2320818903E+00 + Determinant of Hessian: -0.6432789127E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 113, Type (3,-3) ---------------- + Corresponding nucleus: 19(H ) + Position (Bohr): 8.502270313863 0.374567227274 -9.385707252145 + Position (Angstrom): 4.499207691033 0.198212440625 -4.966702386042 + Density of all electrons: 0.3927677185E+00 + Density of Alpha electrons: 0.1963838592E+00 + Density of Beta electrons: 0.1963838592E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7875114356E-02 + G(r) in X,Y,Z: 0.2696778826E-02 0.2842827014E-02 0.2335508516E-02 + Hamiltonian kinetic energy K(r): 0.3195177323E+01 + Potential energy density V(r): -0.3203052437E+01 + Energy density E(r) or H(r): -0.3195177323E+01 + Laplacian of electron density: -0.1274920883E+02 + Electron localization function (ELF): 0.9998300639E+00 + Localized orbital locator (LOL): 0.9871468259E+00 + Local information entropy: 0.9328144734E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3927677185E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852307043E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4733403946E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8007708438E-01 + Wavefunction value for orbital 1 : 0.2348403447E-05 + Average local ionization energy (ALIE): 0.4684394045E+00 + Delta-g (under promolecular approximation): 0.1215744327E+00 + Delta-g (under Hirshfeld partition): 0.2460978995E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4618338646E+02 + ESP from electrons: -0.2761504190E+02 + Total ESP: 0.1856834456E+02 a.u. ( 0.5052704E+03 eV, 0.1165182E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1816255479E-14 -0.9801187639E-16 -0.3013214678E-14 + Norm of gradient is: 0.3519638190E-14 + + Components of Laplacian in x/y/z are: + -0.4211779644E+01 -0.4456264300E+01 -0.4081164891E+01 + Total: -0.1274920883E+02 + + Hessian matrix: + -0.4211779644E+01 -0.3302328134E-02 -0.2981578561E+00 + -0.3302328134E-02 -0.4456264300E+01 0.5810712338E-02 + -0.2981578561E+00 0.5810712338E-02 -0.4081164891E+01 + Eigenvalues of Hessian: -0.4456570057E+01 -0.4451463682E+01 -0.3841175097E+01 + Eigenvectors(columns) of Hessian: + 0.1605676385E+00 -0.7624063617E+00 -0.6268608882E+00 + -0.9766629320E+00 -0.2145098751E+00 0.1072523891E-01 + 0.1426448412E+00 -0.6105096667E+00 0.7790573767E+00 + Determinant of Hessian: -0.7620222932E+02 + Ellipticity of electron density: 0.001147 + eta index: -1.160210 + + ---------------- CP 114, Type (3,-3) ---------------- + Corresponding nucleus: 18(H ) + Position (Bohr): 7.685963520271 -3.434169312814 -6.984660913644 + Position (Angstrom): 4.067236738759 -1.817284138723 -3.696123381385 + Density of all electrons: 0.3962144940E+00 + Density of Alpha electrons: 0.1981072470E+00 + Density of Beta electrons: 0.1981072470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8616745488E-02 + G(r) in X,Y,Z: 0.3143189210E-02 0.2335908306E-02 0.3137647972E-02 + Hamiltonian kinetic energy K(r): 0.3234355822E+01 + Potential energy density V(r): -0.3242972568E+01 + Energy density E(r) or H(r): -0.3234355822E+01 + Laplacian of electron density: -0.1290295631E+02 + Electron localization function (ELF): 0.9998024381E+00 + Localized orbital locator (LOL): 0.9861536491E+00 + Local information entropy: 0.9397461922E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3962144940E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2862396055E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2648792474E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9386798388E-01 + Wavefunction value for orbital 1 : -0.2232034685E-05 + Average local ionization energy (ALIE): 0.4711371580E+00 + Delta-g (under promolecular approximation): 0.1231005136E+00 + Delta-g (under Hirshfeld partition): 0.2497083238E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5034847032E+02 + ESP from electrons: -0.3121505467E+02 + Total ESP: 0.1913341565E+02 a.u. ( 0.5206467E+03 eV, 0.1200641E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3226585665E-15 -0.9506284648E-15 0.1495331636E-14 + Norm of gradient is: 0.1801060724E-14 + + Components of Laplacian in x/y/z are: + -0.4376650883E+01 -0.4061979542E+01 -0.4464325882E+01 + Total: -0.1290295631E+02 + + Hessian matrix: + -0.4376650883E+01 -0.2370290379E+00 -0.6981873594E-01 + -0.2370290379E+00 -0.4061979542E+01 0.1354585152E+00 + -0.6981873594E-01 0.1354585152E+00 -0.4464325882E+01 + Eigenvalues of Hessian: -0.4506930313E+01 -0.4501922605E+01 -0.3894103389E+01 + Eigenvectors(columns) of Hessian: + -0.4450565138E+00 -0.7708388256E+00 -0.4557764852E+00 + -0.4692764294E+00 -0.2327219308E+00 0.8518333967E+00 + 0.7626954388E+00 -0.5929991635E+00 0.2581620805E+00 + Determinant of Hessian: -0.7901077931E+02 + Ellipticity of electron density: 0.001112 + eta index: -1.157373 + + ---------------- CP 115, Type (3,-3) ---------------- + Corresponding nucleus: 10(C ) + Position (Bohr): 7.254848506577 0.400811620113 -7.840852782751 + Position (Angstrom): 3.839100498234 0.212100375229 -4.149200606677 + Density of all electrons: 0.1124502492E+03 + Density of Alpha electrons: 0.5622512460E+02 + Density of Beta electrons: 0.5622512460E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5743835273E+01 + G(r) in X,Y,Z: 0.1782800661E+01 0.2072015819E+01 0.1889018794E+01 + Hamiltonian kinetic energy K(r): 0.6477195897E+05 + Potential energy density V(r): -0.6477770281E+05 + Energy density E(r) or H(r): -0.6477195897E+05 + Laplacian of electron density: -0.2590648605E+06 + Electron localization function (ELF): 0.9999994169E+00 + Localized orbital locator (LOL): 0.9992369825E+00 + Local information entropy: 0.3658259095E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124502492E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213963133E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8630542417E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1928536566E+04 + Wavefunction value for orbital 1 : -0.8324357919E-05 + Average local ionization energy (ALIE): 0.9513686324E+01 + Delta-g (under promolecular approximation): 0.3622055549E-01 + Delta-g (under Hirshfeld partition): 0.4438151014E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3758884821E+07 + ESP from electrons: -0.4412147947E+02 + Total ESP: 0.3758840700E+07 a.u. ( 0.1022833E+09 eV, 0.2358710E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1418640205E-10 0.1983968545E-11 0.2423050649E-10 + Norm of gradient is: 0.2814795870E-10 + + Components of Laplacian in x/y/z are: + -0.8635532465E+05 -0.8635452642E+05 -0.8635500946E+05 + Total: -0.2590648605E+06 + + Hessian matrix: + -0.8635532465E+05 -0.2286697110E+00 -0.7189151065E+00 + -0.2286697110E+00 -0.8635452642E+05 -0.2217729944E+00 + -0.7189151065E+00 -0.2217729944E+00 -0.8635500946E+05 + Eigenvalues of Hessian: -0.8635597264E+05 -0.8635447548E+05 -0.8635441242E+05 + Eigenvectors(columns) of Hessian: + -0.7584670500E+00 0.4825251756E+00 -0.4380607138E+00 + -0.2143063084E+00 -0.8194518845E+00 -0.5315744681E+00 + -0.6154677411E+00 -0.3093025443E+00 0.7249354425E+00 + Determinant of Hessian: -0.6439642591E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 116, Type (3,-3) ---------------- + Corresponding nucleus: 11(C ) + Position (Bohr): 6.049014082723 2.669238643218 -7.135417878933 + Position (Angstrom): 3.201000401008 1.412500260453 -3.775900531801 + Density of all electrons: 0.1124286869E+03 + Density of Alpha electrons: 0.5621434347E+02 + Density of Beta electrons: 0.5621434347E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5781487716E+01 + G(r) in X,Y,Z: 0.1838695082E+01 0.2028342462E+01 0.1914450172E+01 + Hamiltonian kinetic energy K(r): 0.6475773004E+05 + Potential energy density V(r): -0.6476351153E+05 + Energy density E(r) or H(r): -0.6475773004E+05 + Laplacian of electron density: -0.2590077942E+06 + Electron localization function (ELF): 0.9999994089E+00 + Localized orbital locator (LOL): 0.9992317392E+00 + Local information entropy: 0.3658338792E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124286869E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213961575E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3651736993E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2118797635E+04 + Wavefunction value for orbital 1 : -0.1813001021E-04 + Average local ionization energy (ALIE): 0.9507251122E+01 + Delta-g (under promolecular approximation): 0.3637189860E-01 + Delta-g (under Hirshfeld partition): 0.4467572919E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4601753399E+07 + ESP from electrons: -0.4540346012E+02 + Total ESP: 0.4601707995E+07 a.u. ( 0.1252188E+09 eV, 0.2887618E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3409217353E-10 -0.1723132748E-10 -0.6337597114E-11 + Norm of gradient is: 0.3872157124E-10 + + Components of Laplacian in x/y/z are: + -0.8633618332E+05 -0.8633563651E+05 -0.8633597439E+05 + Total: -0.2590077942E+06 + + Hessian matrix: + -0.8633618332E+05 -0.1642418342E+00 -0.5137307054E+00 + -0.1642418342E+00 -0.8633563651E+05 -0.1427435916E+00 + -0.5137307054E+00 -0.1427435916E+00 -0.8633597439E+05 + Eigenvalues of Hessian: -0.8633664979E+05 -0.8633559097E+05 -0.8633555346E+05 + Eigenvectors(columns) of Hessian: + -0.7563127907E+00 0.2709452097E+00 -0.5954659150E+00 + -0.2098790871E+00 -0.9625834466E+00 -0.1714172602E+00 + -0.6196303183E+00 -0.4669223823E-02 0.7848799061E+00 + Determinant of Hessian: -0.6435387992E+15 + Ellipticity of electron density: 0.000012 + eta index: -1.000013 + + ---------------- CP 117, Type (3,-3) ---------------- + Corresponding nucleus: 12(C ) + Position (Bohr): 4.404571524890 2.585898310244 -5.117752681597 + Position (Angstrom): 2.330798874764 1.368398455494 -2.708198090139 + Density of all electrons: 0.1123961050E+03 + Density of Alpha electrons: 0.5619805249E+02 + Density of Beta electrons: 0.5619805249E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5749292600E+01 + G(r) in X,Y,Z: 0.1847971504E+01 0.1990895505E+01 0.1910425591E+01 + Hamiltonian kinetic energy K(r): 0.6473771933E+05 + Potential energy density V(r): -0.6474346862E+05 + Energy density E(r) or H(r): -0.6473771933E+05 + Laplacian of electron density: -0.2589278801E+06 + Electron localization function (ELF): 0.9999994149E+00 + Localized orbital locator (LOL): 0.9992356452E+00 + Local information entropy: 0.3658458937E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123961050E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213909937E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1929596638E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2849753785E+04 + Wavefunction value for orbital 1 : -0.2829136114E-05 + Average local ionization energy (ALIE): 0.9532477012E+01 + Delta-g (under promolecular approximation): 0.4937536405E-01 + Delta-g (under Hirshfeld partition): 0.5940050373E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1167445325E+07 + ESP from electrons: -0.5076600311E+02 + Total ESP: 0.1167394559E+07 a.u. ( 0.3176642E+08 eV, 0.7325518E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1264249816E-10 -0.2339128891E-11 -0.3108080460E-10 + Norm of gradient is: 0.3363511109E-10 + + Components of Laplacian in x/y/z are: + -0.8630944274E+05 -0.8630911579E+05 -0.8630932159E+05 + Total: -0.2589278801E+06 + + Hessian matrix: + -0.8630944274E+05 -0.3886534828E+00 -0.6418432470E+00 + -0.3886534828E+00 -0.8630911579E+05 0.1151903267E+00 + -0.6418432470E+00 0.1151903267E+00 -0.8630932159E+05 + Eigenvalues of Hessian: -0.8631007740E+05 -0.8630927897E+05 -0.8630852376E+05 + Eigenvectors(columns) of Hessian: + -0.7584179047E+00 0.1831409948E+00 0.6255091189E+00 + -0.2336445441E+00 0.8195317800E+00 -0.5232378891E+00 + -0.6084509092E+00 -0.5429797764E+00 -0.5787576812E+00 + Determinant of Hessian: -0.6429433119E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000018 + + ---------------- CP 118, Type (3,-1) ---------------- + Position (Bohr): 0.008045253333 0.316980102035 -0.872679549725 + Position (Angstrom): 0.004257364720 0.167738646307 -0.461802130136 + Density of all electrons: 0.1430377098E+02 + Density of Alpha electrons: 0.7151885492E+01 + Density of Beta electrons: 0.7151885492E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1742728456E+03 + G(r) in X,Y,Z: 0.1527999151E+02 0.1135053363E+03 0.4548751784E+02 + Hamiltonian kinetic energy K(r): 0.3233636578E+03 + Potential energy density V(r): -0.4976365034E+03 + Energy density E(r) or H(r): -0.3233636578E+03 + Laplacian of electron density: -0.5963632488E+03 + Electron localization function (ELF): 0.6585074753E+00 + Localized orbital locator (LOL): 0.5813517920E+00 + Local information entropy: 0.1533964209E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430377098E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659718375E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1444001757E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5111160142E+02 + Wavefunction value for orbital 1 : 0.5944372946E-05 + Average local ionization energy (ALIE): 0.6026005912E+01 + Delta-g (under promolecular approximation): 0.1684384742E-02 + Delta-g (under Hirshfeld partition): 0.3611209331E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1779342678E+03 + ESP from electrons: -0.7987681784E+02 + Total ESP: 0.9805744996E+02 a.u. ( 0.2668279E+04 eV, 0.6153203E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4551914401E-14 -0.2486899575E-13 -0.2664535259E-13 + Norm of gradient is: 0.3673093640E-13 + + Components of Laplacian in x/y/z are: + -0.4886397167E+03 0.1855048102E+03 -0.2932283423E+03 + Total: -0.5963632488E+03 + + Hessian matrix: + -0.4886397167E+03 0.1917495947E+02 -0.1507386163E+03 + 0.1917495947E+02 0.1855048102E+03 0.1350771949E+02 + -0.1507386163E+03 0.1350771949E+02 -0.2932283423E+03 + Eigenvalues of Hessian: -0.5712857099E+03 -0.2113180443E+03 0.1862405054E+03 + Eigenvectors(columns) of Hessian: + 0.8780840782E+00 -0.4779151860E+00 0.2377870091E-01 + -0.3077123392E-01 -0.6806314452E-02 0.9995032793E+00 + 0.4775159503E+00 0.8783796156E+00 0.2068255633E-01 + Determinant of Hessian: 0.2248350862E+08 + Ellipticity of electron density: 1.703440 + eta index: 3.067462 + + ---------------- CP 119, Type (3,+1) ---------------- + Position (Bohr): 0.836552540037 0.311065159735 -0.667291476287 + Position (Angstrom): 0.442684539910 0.164608593637 -0.353115442281 + Density of all electrons: 0.1232735377E+02 + Density of Alpha electrons: 0.6163676885E+01 + Density of Beta electrons: 0.6163676885E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2067310448E+03 + G(r) in X,Y,Z: 0.1475631874E+01 0.1017659425E+03 0.1034894704E+03 + Hamiltonian kinetic energy K(r): 0.2476772140E+03 + Potential energy density V(r): -0.4544082587E+03 + Energy density E(r) or H(r): -0.2476772140E+03 + Laplacian of electron density: -0.1637846768E+03 + Electron localization function (ELF): 0.4549678572E+00 + Localized orbital locator (LOL): 0.4774380944E+00 + Local information entropy: 0.1388426366E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1232735377E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1627373325E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6798352632E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1169572517E+02 + Wavefunction value for orbital 1 : -0.5990432391E-05 + Average local ionization energy (ALIE): 0.6976064093E+01 + Delta-g (under promolecular approximation): 0.1814588241E-02 + Delta-g (under Hirshfeld partition): 0.3301837282E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758430774E+03 + ESP from electrons: -0.7981361020E+02 + Total ESP: 0.9602946720E+02 a.u. ( 0.2613095E+04 eV, 0.6025945E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1687538997E-13 -0.4440892099E-15 -0.8881784197E-15 + Norm of gradient is: 0.1690458112E-13 + + Components of Laplacian in x/y/z are: + -0.5351948768E+03 0.1803779553E+03 0.1910322447E+03 + Total: -0.1637846768E+03 + + Hessian matrix: + -0.5351948768E+03 -0.1182864836E+02 0.5093258544E+01 + -0.1182864836E+02 0.1803779553E+03 0.1849950233E+02 + 0.5093258544E+01 0.1849950233E+02 0.1910322447E+03 + Eigenvalues of Hessian: -0.5354304945E+03 0.1666768948E+03 0.2049689229E+03 + Eigenvectors(columns) of Hessian: + -0.9998326591E+00 -0.1782003110E-01 -0.4135242715E-02 + -0.1671427874E-01 0.7979935801E+00 0.6024341284E+00 + 0.7435497763E-02 -0.6024024341E+00 0.7981578921E+00 + Determinant of Hessian: -0.1829222446E+08 + Ellipticity of electron density: -4.212386 + eta index: 2.612252 + + ---------------- CP 120, Type (3,-3) ---------------- + Corresponding nucleus: 13(N ) + Position (Bohr): 3.892281135092 0.528743946559 -3.774931584688 + Position (Angstrom): 2.059706475119 0.279799246922 -1.997607767335 + Density of all electrons: 0.1831431872E+03 + Density of Alpha electrons: 0.9157159362E+02 + Density of Beta electrons: 0.9157159362E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1864025507E+02 + G(r) in X,Y,Z: 0.6301171090E+01 0.5618432385E+01 0.6720651595E+01 + Hamiltonian kinetic energy K(r): 0.1450333422E+06 + Potential energy density V(r): -0.1450519825E+06 + Energy density E(r) or H(r): -0.1450333422E+06 + Laplacian of electron density: -0.5800588080E+06 + Electron localization function (ELF): 0.9999987918E+00 + Localized orbital locator (LOL): 0.9989020357E+00 + Local information entropy: 0.2721485035E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831431872E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931240653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2182862111E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8472930505E+04 + Wavefunction value for orbital 1 : 0.1388749740E-04 + Average local ionization energy (ALIE): 0.1328646845E+02 + Delta-g (under promolecular approximation): 0.5567458511E-01 + Delta-g (under Hirshfeld partition): 0.7440356286E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3658455508E+06 + ESP from electrons: -0.5873207976E+02 + Total ESP: 0.3657868187E+06 a.u. ( 0.9953566E+07 eV, 0.2295349E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1832989316E-10 0.1685873663E-11 -0.3743794164E-10 + Norm of gradient is: 0.4171842072E-10 + + Components of Laplacian in x/y/z are: + -0.1933523663E+06 -0.1933557947E+06 -0.1933506469E+06 + Total: -0.5800588080E+06 + + Hessian matrix: + -0.1933523663E+06 0.1122661989E+00 -0.3620514483E+01 + 0.1122661989E+00 -0.1933557947E+06 0.8343624190E-01 + -0.3620514483E+01 0.8343624190E-01 -0.1933506469E+06 + Eigenvalues of Hessian: -0.1933558273E+06 -0.1933551952E+06 -0.1933477854E+06 + Eigenvectors(columns) of Hessian: + 0.1785023631E+00 -0.7639643142E+00 -0.6200769573E+00 + -0.9738654040E+00 -0.2271253087E+00 -0.5187181977E-03 + 0.1404388882E+00 -0.6039640889E+00 0.7845408198E+00 + Determinant of Hessian: -0.7228568700E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000042 + + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + + ---------------- CP 122, Type (3,-1) ---------------- + Position (Bohr): 0.009050244506 0.090857739693 -0.666836531426 + Position (Angstrom): 0.004789183146 0.048079845280 -0.352874695828 + Density of all electrons: 0.1402687316E+02 + Density of Alpha electrons: 0.7013436580E+01 + Density of Beta electrons: 0.7013436580E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802976147E+03 + G(r) in X,Y,Z: 0.1584470600E+02 0.4602193472E+02 0.1184309739E+03 + Hamiltonian kinetic energy K(r): 0.3122425352E+03 + Potential energy density V(r): -0.4925401499E+03 + Energy density E(r) or H(r): -0.3122425352E+03 + Laplacian of electron density: -0.5277796823E+03 + Electron localization function (ELF): 0.6279695325E+00 + Localized orbital locator (LOL): 0.5650683990E+00 + Local information entropy: 0.1514203938E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1402687316E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655364510E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6849776981E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6240075865E+02 + Wavefunction value for orbital 1 : 0.8606833084E-05 + Average local ionization energy (ALIE): 0.6138138089E+01 + Delta-g (under promolecular approximation): 0.1489984502E-02 + Delta-g (under Hirshfeld partition): 0.3143931409E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776675329E+03 + ESP from electrons: -0.7989062827E+02 + Total ESP: 0.9777690467E+02 a.u. ( 0.2660645E+04 eV, 0.6135599E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 0.1065814104E-13 0.0000000000E+00 + Norm of gradient is: 0.1387379043E-13 + + Components of Laplacian in x/y/z are: + -0.4778127659E+03 -0.2775481276E+03 0.2275812112E+03 + Total: -0.5277796823E+03 + + Hessian matrix: + -0.4778127659E+03 -0.1610070126E+03 0.6208205528E+01 + -0.1610070126E+03 -0.2775481276E+03 -0.2136910596E+02 + 0.6208205528E+01 -0.2136910596E+02 0.2275812112E+03 + Eigenvalues of Hessian: -0.5673155251E+03 -0.1892053315E+03 0.2287411743E+03 + Eigenvectors(columns) of Hessian: + -0.8739126027E+00 -0.4856790226E+00 0.1981539554E-01 + -0.4860430166E+00 0.8725907896E+00 -0.4845100647E-01 + -0.6240905826E-02 0.5197307979E-01 0.9986289852E+00 + Determinant of Hessian: 0.2455287681E+08 + Ellipticity of electron density: 1.998412 + eta index: 2.480164 + + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + + ---------------- CP 124, Type (3,-3) ---------------- + Corresponding nucleus: 14(H ) + Position (Bohr): 1.512087239718 -5.094528312425 2.342053887623 + Position (Angstrom): 0.800162108156 -2.695908283236 1.239361544037 + Density of all electrons: 0.3885779265E+00 + Density of Alpha electrons: 0.1942889633E+00 + Density of Beta electrons: 0.1942889633E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7269300319E-02 + G(r) in X,Y,Z: 0.2815478511E-02 0.2389629957E-02 0.2064191851E-02 + Hamiltonian kinetic energy K(r): 0.3132599111E+01 + Potential energy density V(r): -0.3139868412E+01 + Energy density E(r) or H(r): -0.3132599111E+01 + Laplacian of electron density: -0.1250131924E+02 + Electron localization function (ELF): 0.9998498992E+00 + Localized orbital locator (LOL): 0.9879122487E+00 + Local information entropy: 0.9243737269E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3885779265E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2837877182E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4810744632E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1713028447E+00 + Wavefunction value for orbital 1 : 0.1402519546E-04 + Average local ionization energy (ALIE): 0.4376209578E+00 + Delta-g (under promolecular approximation): 0.1205656968E+00 + Delta-g (under Hirshfeld partition): 0.2463408564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5883227327E+02 + ESP from electrons: -0.3894654182E+02 + Total ESP: 0.1988573144E+02 a.u. ( 0.5411183E+03 eV, 0.1247850E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8023096076E-16 -0.1753805434E-14 0.3259111730E-15 + Norm of gradient is: 0.1785633949E-14 + + Components of Laplacian in x/y/z are: + -0.4173202978E+01 -0.4361963613E+01 -0.3966152653E+01 + Total: -0.1250131924E+02 + + Hessian matrix: + -0.4173202978E+01 -0.6864426521E-01 -0.2897976814E+00 + -0.6864426521E-01 -0.4361963613E+01 0.1010415784E+00 + -0.2897976814E+00 0.1010415784E+00 -0.3966152653E+01 + Eigenvalues of Hessian: -0.4386342590E+01 -0.4376941315E+01 -0.3738035339E+01 + Eigenvectors(columns) of Hessian: + 0.7512736043E-01 -0.8218190613E+00 -0.5647736805E+00 + -0.9565200213E+00 -0.2194626090E+00 0.1921083342E+00 + 0.2818249963E+00 -0.5257847408E+00 0.8025740326E+00 + Determinant of Hessian: -0.7176565869E+02 + Ellipticity of electron density: 0.002148 + eta index: -1.173435 + + ---------------- CP 125, Type (3,-3) ---------------- + Corresponding nucleus: 15(H ) + Position (Bohr): 3.187016511330 -9.332166186319 1.634728303894 + Position (Angstrom): 1.686496508567 -4.938369674160 0.865060964439 + Density of all electrons: 0.3912773605E+00 + Density of Alpha electrons: 0.1956386803E+00 + Density of Beta electrons: 0.1956386803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7976288948E-02 + G(r) in X,Y,Z: 0.3307076293E-02 0.2139351709E-02 0.2529860946E-02 + Hamiltonian kinetic energy K(r): 0.3169733167E+01 + Potential energy density V(r): -0.3177709456E+01 + Energy density E(r) or H(r): -0.3169733167E+01 + Laplacian of electron density: -0.1264702751E+02 + Electron localization function (ELF): 0.9998234530E+00 + Localized orbital locator (LOL): 0.9869021945E+00 + Local information entropy: 0.9298138659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3912773605E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850974155E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1060214759E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1006827646E+00 + Wavefunction value for orbital 1 : -0.1943471178E-04 + Average local ionization energy (ALIE): 0.4578255028E+00 + Delta-g (under promolecular approximation): 0.1232897332E+00 + Delta-g (under Hirshfeld partition): 0.2497633746E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4908284432E+02 + ESP from electrons: -0.3047157765E+02 + Total ESP: 0.1861126667E+02 a.u. ( 0.5064383E+03 eV, 0.1167876E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9673251783E-15 0.2877472566E-14 0.6440160905E-16 + Norm of gradient is: 0.3036398184E-14 + + Components of Laplacian in x/y/z are: + -0.4394782242E+01 -0.4082133911E+01 -0.4170111361E+01 + Total: -0.1264702751E+02 + + Hessian matrix: + -0.4394782242E+01 0.9676647315E-01 -0.7957255871E-01 + 0.9676647315E-01 -0.4082133911E+01 -0.2941969692E+00 + -0.7957255871E-01 -0.2941969692E+00 -0.4170111361E+01 + Eigenvalues of Hessian: -0.4425472335E+01 -0.4419372481E+01 -0.3802182697E+01 + Eigenvectors(columns) of Hessian: + 0.5435734661E+00 -0.8134896375E+00 -0.2067909491E+00 + -0.6292179289E+00 -0.2318663879E+00 -0.7418374324E+00 + -0.5555291935E+00 -0.5333597171E+00 0.6378986811E+00 + Determinant of Hessian: -0.7436236927E+02 + Ellipticity of electron density: 0.001380 + eta index: -1.163929 + + ---------------- CP 126, Type (3,-3) ---------------- + Corresponding nucleus: 20(H ) + Position (Bohr): 6.377216983894 4.355820763080 -8.117076338198 + Position (Angstrom): 3.374677896860 2.305001082600 -4.295371817335 + Density of all electrons: 0.3920430836E+00 + Density of Alpha electrons: 0.1960215418E+00 + Density of Beta electrons: 0.1960215418E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8143685497E-02 + G(r) in X,Y,Z: 0.3314281840E-02 0.1962577961E-02 0.2866825696E-02 + Hamiltonian kinetic energy K(r): 0.3180011897E+01 + Potential energy density V(r): -0.3188155583E+01 + Energy density E(r) or H(r): -0.3180011897E+01 + Laplacian of electron density: -0.1268747285E+02 + Electron localization function (ELF): 0.9998171709E+00 + Localized orbital locator (LOL): 0.9866739005E+00 + Local information entropy: 0.9313557884E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3920430836E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853239503E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9877712117E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9011419936E-01 + Wavefunction value for orbital 1 : 0.8164389373E-06 + Average local ionization energy (ALIE): 0.4690770934E+00 + Delta-g (under promolecular approximation): 0.1230917403E+00 + Delta-g (under Hirshfeld partition): 0.2489834333E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4806296765E+02 + ESP from electrons: -0.2929749895E+02 + Total ESP: 0.1876546870E+02 a.u. ( 0.5106344E+03 eV, 0.1177552E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1206500178E-14 -0.1268082861E-14 0.1755973839E-14 + Norm of gradient is: 0.2479338812E-14 + + Components of Laplacian in x/y/z are: + -0.4416264710E+01 -0.3989902141E+01 -0.4281305995E+01 + Total: -0.1268747285E+02 + + Hessian matrix: + -0.4416264710E+01 0.8839176802E-01 -0.4816832608E-01 + 0.8839176802E-01 -0.3989902141E+01 -0.2608606149E+00 + -0.4816832608E-01 -0.2608606149E+00 -0.4281305995E+01 + Eigenvalues of Hessian: -0.4437022330E+01 -0.4430612878E+01 -0.3819837639E+01 + Eigenvectors(columns) of Hessian: + 0.6311211759E+00 -0.7576374057E+00 -0.1663478968E+00 + -0.4801824328E+00 -0.2131797024E+00 -0.8508696996E+00 + -0.6091887167E+00 -0.6168792231E+00 0.4983463971E+00 + Determinant of Hessian: -0.7509315018E+02 + Ellipticity of electron density: 0.001447 + eta index: -1.161574 + + ---------------- CP 127, Type (3,-3) ---------------- + Corresponding nucleus: 21(H ) + Position (Bohr): 3.468579262406 4.253792771452 -4.540325742911 + Position (Angstrom): 1.835493099876 2.251010194556 -2.402636913225 + Density of all electrons: 0.3939627879E+00 + Density of Alpha electrons: 0.1969813939E+00 + Density of Beta electrons: 0.1969813939E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7540008733E-02 + G(r) in X,Y,Z: 0.2977125883E-02 0.1839418177E-02 0.2723464673E-02 + Hamiltonian kinetic energy K(r): 0.3206923076E+01 + Potential energy density V(r): -0.3214463084E+01 + Energy density E(r) or H(r): -0.3206923076E+01 + Laplacian of electron density: -0.1279753227E+02 + Electron localization function (ELF): 0.9998457684E+00 + Localized orbital locator (LOL): 0.9877484525E+00 + Local information entropy: 0.9352190821E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939627879E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2849092873E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7831459741E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1429682587E+00 + Wavefunction value for orbital 1 : -0.2364452475E-05 + Average local ionization energy (ALIE): 0.4582738412E+00 + Delta-g (under promolecular approximation): 0.1189648891E+00 + Delta-g (under Hirshfeld partition): 0.2419236967E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5854587199E+02 + ESP from electrons: -0.3776590356E+02 + Total ESP: 0.2077996844E+02 a.u. ( 0.5654517E+03 eV, 0.1303964E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1909280026E-15 -0.3816391647E-16 -0.4085273786E-15 + Norm of gradient is: 0.4525534286E-15 + + Components of Laplacian in x/y/z are: + -0.4333990496E+01 -0.4042574643E+01 -0.4420967129E+01 + Total: -0.1279753227E+02 + + Hessian matrix: + -0.4333990496E+01 -0.2411533581E+00 -0.7870683924E-01 + -0.2411533581E+00 -0.4042574643E+01 0.1498873123E+00 + -0.7870683924E-01 0.1498873123E+00 -0.4420967129E+01 + Eigenvalues of Hessian: -0.4475787423E+01 -0.4465891980E+01 -0.3855852865E+01 + Eigenvectors(columns) of Hessian: + -0.4572595771E+00 -0.7558465549E+00 -0.4686252923E+00 + -0.5072746014E+00 -0.2111398064E+00 0.8355192762E+00 + 0.7304698200E+00 -0.6197708992E+00 0.2868760613E+00 + Determinant of Hessian: -0.7707226446E+02 + Ellipticity of electron density: 0.002216 + eta index: -1.160778 + + ---------------- CP 128, Type (3,-1) ---------------- + Position (Bohr): 0.392548089556 0.200977239309 -0.665787388388 + Position (Angstrom): 0.207727503177 0.106352574952 -0.352319513242 + Density of all electrons: 0.1818273005E+01 + Density of Alpha electrons: 0.9091365025E+00 + Density of Beta electrons: 0.9091365025E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4868401291E+03 + G(r) in X,Y,Z: 0.8910434887E+02 0.2899108115E+03 0.1078249687E+03 + Hamiltonian kinetic energy K(r): 0.1330415480E+03 + Potential energy density V(r): -0.6198816771E+03 + Energy density E(r) or H(r): -0.1330415480E+03 + Laplacian of electron density: 0.1415194325E+04 + Electron localization function (ELF): 0.2551431438E-03 + Localized orbital locator (LOL): 0.1572404388E-01 + Local information entropy: 0.3308804747E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1818273005E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6753076019E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3220102907E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1410191259E+03 + Wavefunction value for orbital 1 : -0.6399572276E-05 + Average local ionization energy (ALIE): 0.3933641630E+01 + Delta-g (under promolecular approximation): 0.1231323338E-02 + Delta-g (under Hirshfeld partition): 0.7371893093E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6398840281E+03 + ESP from electrons: -0.8260672979E+02 + Total ESP: 0.5572772984E+03 a.u. ( 0.1516429E+05 eV, 0.3496971E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-14 -0.3375077995E-13 0.0000000000E+00 + Norm of gradient is: 0.3382374207E-13 + + Components of Laplacian in x/y/z are: + -0.4704989900E+03 0.2175658830E+04 -0.2899655154E+03 + Total: 0.1415194325E+04 + + Hessian matrix: + -0.4704989900E+03 -0.1340264702E+02 0.1577537793E+01 + -0.1340264702E+02 0.2175658830E+04 0.3953987841E+02 + 0.1577537793E+01 0.3953987841E+02 -0.2899655154E+03 + Eigenvalues of Hessian: -0.4705844274E+03 -0.2905815869E+03 0.2176360339E+04 + Eigenvectors(columns) of Hessian: + -0.9999376626E+00 0.9956637003E-02 0.5053337048E-02 + -0.5212010683E-02 -0.1597550130E-01 -0.9998587992E+00 + 0.9874501525E-02 0.9998228087E+00 -0.1602639953E-01 + Determinant of Hessian: 0.2976024112E+09 + Ellipticity of electron density: 0.619457 + eta index: 0.216225 + + ---------------- CP 129, Type (3,+1) ---------------- + Position (Bohr): 0.406863973136 0.619998131695 -0.975399234079 + Position (Angstrom): 0.215303142521 0.328088882095 -0.516159046207 + Density of all electrons: 0.1237551824E+02 + Density of Alpha electrons: 0.6187759122E+01 + Density of Beta electrons: 0.6187759122E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1970226797E+03 + G(r) in X,Y,Z: 0.8605275373E+02 0.5464120691E+02 0.5632871904E+02 + Hamiltonian kinetic energy K(r): 0.2490174808E+03 + Potential energy density V(r): -0.4460401605E+03 + Energy density E(r) or H(r): -0.2490174808E+03 + Laplacian of electron density: -0.2079792046E+03 + Electron localization function (ELF): 0.4821525762E+00 + Localized orbital locator (LOL): 0.4910734565E+00 + Local information entropy: 0.1392102623E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1237551824E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1629203166E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6499723864E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1350736305E+02 + Wavefunction value for orbital 1 : -0.3114557104E-05 + Average local ionization energy (ALIE): 0.6972079349E+01 + Delta-g (under promolecular approximation): 0.1928587100E-02 + Delta-g (under Hirshfeld partition): 0.3510501315E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758660101E+03 + ESP from electrons: -0.7975594871E+02 + Total ESP: 0.9611006140E+02 a.u. ( 0.2615288E+04 eV, 0.6031002E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1332267630E-14 0.2486899575E-13 0.1598721155E-13 + Norm of gradient is: 0.2959447280E-13 + + Components of Laplacian in x/y/z are: + 0.1321467018E+03 -0.1757925066E+03 -0.1643333998E+03 + Total: -0.2079792046E+03 + + Hessian matrix: + 0.1321467018E+03 -0.1888360290E+02 0.1222687704E+02 + -0.1888360290E+02 -0.1757925066E+03 0.3680046072E+03 + 0.1222687704E+02 0.3680046072E+03 -0.1643333998E+03 + Eigenvalues of Hessian: -0.5388357783E+03 0.1325562163E+03 0.1983003575E+03 + Eigenvectors(columns) of Hessian: + 0.3282268637E-01 0.9970705550E+00 0.6908675352E-01 + 0.7123472050E+00 0.2514834843E-01 -0.7013765181E+00 + -0.7010592919E+00 0.7223481726E-01 -0.7094349867E+00 + Determinant of Hessian: -0.1416380767E+08 + Ellipticity of electron density: -5.064960 + eta index: 2.717271 + + ---------------- CP 130, Type (3,-3) ---------------- + Corresponding nucleus: 22(C ) + Position (Bohr): 4.483942531303 7.719343220420 0.687294158305 + Position (Angstrom): 2.372800202564 4.084900515385 0.363700405762 + Density of all electrons: 0.1121781496E+03 + Density of Alpha electrons: 0.5608907481E+02 + Density of Beta electrons: 0.5608907481E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5768554871E+01 + G(r) in X,Y,Z: 0.1917803100E+01 0.1932854091E+01 0.1917897680E+01 + Hamiltonian kinetic energy K(r): 0.6459322259E+05 + Potential energy density V(r): -0.6459899114E+05 + Energy density E(r) or H(r): -0.6459322259E+05 + Laplacian of electron density: -0.2583498161E+06 + Electron localization function (ELF): 0.9999994071E+00 + Localized orbital locator (LOL): 0.9992306032E+00 + Local information entropy: 0.3659253828E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121781496E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213941272E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4059411464E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2296160140E+04 + Wavefunction value for orbital 1 : -0.8802784553E-06 + Average local ionization energy (ALIE): 0.9504410618E+01 + Delta-g (under promolecular approximation): 0.3992988548E-01 + Delta-g (under Hirshfeld partition): 0.4910027402E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4760080298E+07 + ESP from electrons: -0.4457414270E+02 + Total ESP: 0.4760035724E+07 a.u. ( 0.1295272E+09 eV, 0.2986970E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2845947089E-10 -0.1293906648E-10 0.3493802470E-11 + Norm of gradient is: 0.3145739310E-10 + + Components of Laplacian in x/y/z are: + -0.8611661982E+05 -0.8611657582E+05 -0.8611662049E+05 + Total: -0.2583498161E+06 + + Hessian matrix: + -0.8611661982E+05 -0.2661018397E+00 0.7324324780E-01 + -0.2661018397E+00 -0.8611657582E+05 0.1314223795E+00 + 0.7324324780E-01 0.1314223795E+00 -0.8611662049E+05 + Eigenvalues of Hessian: -0.8611693132E+05 -0.8611656250E+05 -0.8611632231E+05 + Eigenvectors(columns) of Hessian: + -0.6442487910E+00 0.4315681165E+00 0.6314209816E+00 + -0.6381125499E+00 0.1518009976E+00 -0.7548303324E+00 + 0.4216110398E+00 0.8892161818E+00 -0.1775914221E+00 + Determinant of Hessian: -0.6386467496E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000007 + + ---------------- CP 131, Type (3,-3) ---------------- + Corresponding nucleus: 23(C ) + Position (Bohr): 2.499730664901 5.776696638780 1.343027533887 + Position (Angstrom): 1.322800501261 3.056896215542 0.710699564548 + Density of all electrons: 0.1124629017E+03 + Density of Alpha electrons: 0.5623145087E+02 + Density of Beta electrons: 0.5623145087E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5477302358E+01 + G(r) in X,Y,Z: 0.2065315627E+01 0.1897196118E+01 0.1514790613E+01 + Hamiltonian kinetic energy K(r): 0.6478413384E+05 + Potential energy density V(r): -0.6478961114E+05 + Energy density E(r) or H(r): -0.6478413384E+05 + Laplacian of electron density: -0.2591146261E+06 + Electron localization function (ELF): 0.9999994700E+00 + Localized orbital locator (LOL): 0.9992724996E+00 + Local information entropy: 0.3658212259E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124629017E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213836956E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1140753231E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3203785153E+04 + Wavefunction value for orbital 1 : -0.2496544035E-05 + Average local ionization energy (ALIE): 0.9572492672E+01 + Delta-g (under promolecular approximation): 0.4875777268E-01 + Delta-g (under Hirshfeld partition): 0.5693414933E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8233139605E+06 + ESP from electrons: -0.5191258945E+02 + Total ESP: 0.8232620479E+06 a.u. ( 0.2240210E+08 eV, 0.5166052E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1368888336E-10 0.1223599000E-10 0.2003064381E-11 + Norm of gradient is: 0.1846935965E-10 + + Components of Laplacian in x/y/z are: + -0.8637070527E+05 -0.8637141384E+05 -0.8637250703E+05 + Total: -0.2591146261E+06 + + Hessian matrix: + -0.8637070527E+05 0.2478039645E+00 -0.5556577559E+00 + 0.2478039645E+00 -0.8637141384E+05 0.7588617566E-01 + -0.5556577559E+00 0.7588617566E-01 -0.8637250703E+05 + Eigenvalues of Hessian: -0.8637268050E+05 -0.8637145008E+05 -0.8637049556E+05 + Eigenvectors(columns) of Hessian: + 0.2821175113E+00 -0.1936900082E+00 -0.9396243348E+00 + -0.1122745838E+00 0.9660125331E+00 -0.2328394376E+00 + 0.9527875564E+00 0.1711840138E+00 0.2507825867E+00 + Determinant of Hessian: -0.6443354414E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000025 + + ---------------- CP 132, Type (3,-3) ---------------- + Corresponding nucleus: 24(C ) + Position (Bohr): 0.040251474805 6.661851564824 2.108933838966 + Position (Angstrom): 0.021300163172 3.525300030523 1.115999726883 + Density of all electrons: 0.1124407189E+03 + Density of Alpha electrons: 0.5622035945E+02 + Density of Beta electrons: 0.5622035945E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5699381987E+01 + G(r) in X,Y,Z: 0.1946501795E+01 0.2020269820E+01 0.1732610371E+01 + Hamiltonian kinetic energy K(r): 0.6476924556E+05 + Potential energy density V(r): -0.6477494495E+05 + Energy density E(r) or H(r): -0.6476924556E+05 + Laplacian of electron density: -0.2590541847E+06 + Electron localization function (ELF): 0.9999994257E+00 + Localized orbital locator (LOL): 0.9992427763E+00 + Local information entropy: 0.3658294339E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124407189E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213947035E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2090135431E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2950119860E+04 + Wavefunction value for orbital 1 : 0.2450981400E-04 + Average local ionization energy (ALIE): 0.9499563330E+01 + Delta-g (under promolecular approximation): 0.3664752989E-01 + Delta-g (under Hirshfeld partition): 0.4521937058E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9827025678E+07 + ESP from electrons: -0.5030042477E+02 + Total ESP: 0.9826975378E+07 a.u. ( 0.2674056E+09 eV, 0.6166525E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9238096399E-13 0.1396216476E-10 -0.1512684422E-10 + Norm of gradient is: 0.2058572309E-10 + + Components of Laplacian in x/y/z are: + -0.8635137879E+05 -0.8635100951E+05 -0.8635179642E+05 + Total: -0.2590541847E+06 + + Hessian matrix: + -0.8635137879E+05 0.5662162214E-01 -0.3207476044E+00 + 0.5662162214E-01 -0.8635100951E+05 0.1158313478E+00 + -0.3207476044E+00 0.1158313478E+00 -0.8635179642E+05 + Eigenvalues of Hessian: -0.8635198731E+05 -0.8635120501E+05 -0.8635099241E+05 + Eigenvectors(columns) of Hessian: + 0.4717776470E+00 -0.8808127443E+00 0.3993446217E-01 + -0.1306171233E+00 -0.2502519965E-01 0.9911169994E+00 + 0.8719891163E+00 0.4728029705E+00 0.1268555566E+00 + Determinant of Hessian: -0.6438846510E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000012 + + ---------------- CP 133, Type (3,-3) ---------------- + Corresponding nucleus: 25(C ) + Position (Bohr): -1.973062187496 4.992461037765 2.803973020220 + Position (Angstrom): -1.044099545317 2.641896607506 1.483798622287 + Density of all electrons: 0.1124774014E+03 + Density of Alpha electrons: 0.5623870070E+02 + Density of Beta electrons: 0.5623870070E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5495715971E+01 + G(r) in X,Y,Z: 0.2014980738E+01 0.1903318919E+01 0.1577416313E+01 + Hamiltonian kinetic energy K(r): 0.6479350074E+05 + Potential energy density V(r): -0.6479899646E+05 + Energy density E(r) or H(r): -0.6479350074E+05 + Laplacian of electron density: -0.2591520201E+06 + Electron localization function (ELF): 0.9999994666E+00 + Localized orbital locator (LOL): 0.9992702124E+00 + Local information entropy: 0.3658158523E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124774014E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213844743E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2056916219E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3405105920E+04 + Wavefunction value for orbital 1 : 0.2072448815E-04 + Average local ionization energy (ALIE): 0.9563811911E+01 + Delta-g (under promolecular approximation): 0.5029220617E-01 + Delta-g (under Hirshfeld partition): 0.5864483981E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8570100942E+06 + ESP from electrons: -0.5209579429E+02 + Total ESP: 0.8569579984E+06 a.u. ( 0.2331901E+08 eV, 0.5377497E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6843969835E-12 -0.3659161862E-10 0.5277833726E-11 + Norm of gradient is: 0.3697662074E-10 + + Components of Laplacian in x/y/z are: + -0.8638333909E+05 -0.8638388744E+05 -0.8638479358E+05 + Total: -0.2591520201E+06 + + Hessian matrix: + -0.8638333909E+05 0.1767027113E+00 -0.8420999021E+00 + 0.1767027113E+00 -0.8638388744E+05 0.2663576212E+00 + -0.8420999021E+00 0.2663576212E+00 -0.8638479358E+05 + Eigenvalues of Hessian: -0.8638525210E+05 -0.8638381712E+05 -0.8638295089E+05 + Eigenvectors(columns) of Hessian: + -0.4098842542E+00 0.4281011050E-01 0.9111323683E+00 + 0.2255769989E+00 0.9726272179E+00 0.5577914150E-01 + -0.8838042293E+00 0.2283934971E+00 -0.4083215581E+00 + Determinant of Hessian: -0.6446144422E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000027 + + ---------------- CP 134, Type (3,-1) ---------------- + Position (Bohr): 0.391532765704 0.406416681018 -0.662493322169 + Position (Angstrom): 0.207190216932 0.215066445725 -0.350576368467 + Density of all electrons: 0.1817124536E+01 + Density of Alpha electrons: 0.9085622678E+00 + Density of Beta electrons: 0.9085622678E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4863529577E+03 + G(r) in X,Y,Z: 0.8882517911E+02 0.2892527563E+03 0.1082750223E+03 + Hamiltonian kinetic energy K(r): 0.1326961326E+03 + Potential energy density V(r): -0.6190490903E+03 + Energy density E(r) or H(r): -0.1326961326E+03 + Laplacian of electron density: 0.1414627300E+04 + Electron localization function (ELF): 0.2551166875E-03 + Localized orbital locator (LOL): 0.1572324125E-01 + Local information entropy: 0.3307130799E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1817124536E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6746943671E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2278882989E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1293534962E+03 + Wavefunction value for orbital 1 : -0.5430846776E-05 + Average local ionization energy (ALIE): 0.3937882112E+01 + Delta-g (under promolecular approximation): 0.1514189757E-02 + Delta-g (under Hirshfeld partition): 0.7828926103E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6397009309E+03 + ESP from electrons: -0.8262019681E+02 + Total ESP: 0.5570807341E+03 a.u. ( 0.1515894E+05 eV, 0.3495737E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287858709E-13 0.5861977570E-13 -0.1065814104E-13 + Norm of gradient is: 0.6095680502E-13 + + Components of Laplacian in x/y/z are: + -0.4701946238E+03 0.2171402075E+04 -0.2865801506E+03 + Total: 0.1414627300E+04 + + Hessian matrix: + -0.4701946238E+03 -0.1501787066E+02 0.1118492242E+02 + -0.1501787066E+02 0.2171402075E+04 0.4157971557E+02 + 0.1118492242E+02 0.4157971557E+02 -0.2865801506E+03 + Eigenvalues of Hessian: -0.4709898590E+03 -0.2865712797E+03 0.2172188439E+04 + Eigenvectors(columns) of Hessian: + 0.9980519248E+00 -0.6213590742E-01 -0.5611095390E-02 + 0.6648502443E-02 0.1650162293E-01 0.9998417344E+00 + -0.6203348127E-01 -0.9979312729E+00 0.1688258726E-01 + Determinant of Hessian: 0.2931849800E+09 + Ellipticity of electron density: 0.643535 + eta index: 0.216827 + + ---------------- CP 135, Type (3,-3) ---------------- + Corresponding nucleus: 26(O ) + Position (Bohr): -1.971170048462 2.625790831898 2.167517872923 + Position (Angstrom): -1.043098268460 1.389508668838 1.147001062576 + Density of all electrons: 0.2788859231E+03 + Density of Alpha electrons: 0.1394429615E+03 + Density of Beta electrons: 0.1394429615E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5078765959E+02 + G(r) in X,Y,Z: 0.1947001373E+02 0.1513902552E+02 0.1617862034E+02 + Hamiltonian kinetic energy K(r): 0.2907698180E+06 + Potential energy density V(r): -0.2908206056E+06 + Energy density E(r) or H(r): -0.2907698180E+06 + Laplacian of electron density: -0.1162876121E+07 + Electron localization function (ELF): 0.9999977922E+00 + Localized orbital locator (LOL): 0.9985163420E+00 + Local information entropy: -0.1051071996E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2788859231E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923226235E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6676584744E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2352124139E+05 + Wavefunction value for orbital 1 : 0.3357040500E-04 + Average local ionization energy (ALIE): 0.1761479535E+02 + Delta-g (under promolecular approximation): 0.4665950977E-01 + Delta-g (under Hirshfeld partition): 0.6936180595E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4758517048E+06 + ESP from electrons: -0.6239809010E+02 + Total ESP: 0.4757893067E+06 a.u. ( 0.1294689E+08 eV, 0.2985625E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9600154005E-11 -0.1426636587E-10 -0.4971401069E-10 + Norm of gradient is: 0.5260394482E-10 + + Components of Laplacian in x/y/z are: + -0.3876149992E+06 -0.3876326861E+06 -0.3876284359E+06 + Total: -0.1162876121E+07 + + Hessian matrix: + -0.3876149992E+06 0.2157312080E+01 -0.5560538985E+01 + 0.2157312080E+01 -0.3876326861E+06 -0.2366246916E+01 + -0.5560538985E+01 -0.2366246916E+01 -0.3876284359E+06 + Eigenvalues of Hessian: -0.3876337480E+06 -0.3876297782E+06 -0.3876125950E+06 + Eigenvectors(columns) of Hessian: + -0.2235381405E-01 0.3732307355E+00 -0.9274692044E+00 + -0.9043400200E+00 -0.4030588270E+00 -0.1404019596E+00 + -0.4262269762E+00 0.8356089995E+00 0.3465373929E+00 + Determinant of Hessian: -0.5824204205E+17 + Ellipticity of electron density: 0.000010 + eta index: -1.000055 + + ---------------- CP 136, Type (3,+1) ---------------- + Position (Bohr): 0.128287015027 0.308868627189 -0.307136468137 + Position (Angstrom): 0.067886564807 0.163446238672 -0.162529619576 + Density of all electrons: 0.1243529471E+02 + Density of Alpha electrons: 0.6217647357E+01 + Density of Beta electrons: 0.6217647357E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2252440860E+03 + G(r) in X,Y,Z: 0.7801250112E+02 0.1041583297E+03 0.4307325511E+02 + Hamiltonian kinetic energy K(r): 0.2506155849E+03 + Potential energy density V(r): -0.4758596709E+03 + Energy density E(r) or H(r): -0.2506155849E+03 + Laplacian of electron density: -0.1014859958E+03 + Electron localization function (ELF): 0.4199229638E+00 + Localized orbital locator (LOL): 0.4597014063E+00 + Local information entropy: 0.1396655748E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1243529471E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630134874E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2805174878E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1778534306E+02 + Wavefunction value for orbital 1 : 0.1953232183E-04 + Average local ionization energy (ALIE): 0.6941324954E+01 + Delta-g (under promolecular approximation): 0.1743480056E-02 + Delta-g (under Hirshfeld partition): 0.3126794552E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760002562E+03 + ESP from electrons: -0.7987273838E+02 + Total ESP: 0.9612751779E+02 a.u. ( 0.2615763E+04 eV, 0.6032098E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.2042810365E-13 -0.1065814104E-13 + Norm of gradient is: 0.2411204029E-13 + + Components of Laplacian in x/y/z are: + -0.2762028116E+02 0.1885019286E+03 -0.2623676433E+03 + Total: -0.1014859958E+03 + + Hessian matrix: + -0.2762028116E+02 0.5663242224E+01 0.3797329949E+03 + 0.5663242224E+01 0.1885019286E+03 -0.6357901178E+01 + 0.3797329949E+03 -0.6357901178E+01 -0.2623676433E+03 + Eigenvalues of Hessian: -0.5425513780E+03 0.1885906412E+03 0.2524747410E+03 + Eigenvectors(columns) of Hessian: + -0.5935558019E+00 -0.2988781086E-02 -0.8047872869E+00 + 0.1159657210E-01 0.9998575215E+00 -0.1226605845E-01 + 0.8047092826E+00 -0.1661336395E-01 -0.5934365734E+00 + Determinant of Hessian: -0.2583324383E+08 + Ellipticity of electron density: -3.876873 + eta index: 2.148933 + + ---------------- CP 137, Type (3,-3) ---------------- + Corresponding nucleus: 27(C ) + Position (Bohr): -4.286843518637 6.099092495905 4.053462519540 + Position (Angstrom): -2.268499896770 3.227500756023 2.144999990590 + Density of all electrons: 0.1121786934E+03 + Density of Alpha electrons: 0.5608934669E+02 + Density of Beta electrons: 0.5608934669E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5774727449E+01 + G(r) in X,Y,Z: 0.1882489959E+01 0.1978986173E+01 0.1913251317E+01 + Hamiltonian kinetic energy K(r): 0.6459349847E+05 + Potential energy density V(r): -0.6459927320E+05 + Energy density E(r) or H(r): -0.6459349847E+05 + Laplacian of electron density: -0.2583508950E+06 + Electron localization function (ELF): 0.9999994059E+00 + Localized orbital locator (LOL): 0.9992297868E+00 + Local information entropy: 0.3659251864E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121786934E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213939355E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1966410075E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2422781284E+04 + Wavefunction value for orbital 1 : 0.3986468846E-05 + Average local ionization energy (ALIE): 0.9490850276E+01 + Delta-g (under promolecular approximation): 0.3986869086E-01 + Delta-g (under Hirshfeld partition): 0.4886230064E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4237878346E+07 + ESP from electrons: -0.4455439738E+02 + Total ESP: 0.4237833791E+07 a.u. ( 0.1153173E+09 eV, 0.2659283E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3144634553E-10 -0.3315145380E-10 -0.3762738732E-10 + Norm of gradient is: 0.5919216006E-10 + + Components of Laplacian in x/y/z are: + -0.8611713882E+05 -0.8611674603E+05 -0.8611701012E+05 + Total: -0.2583508950E+06 + + Hessian matrix: + -0.8611713882E+05 0.2498028376E+00 0.9027982074E-01 + 0.2498028376E+00 -0.8611674603E+05 -0.1052865129E+00 + 0.9027982074E-01 -0.1052865129E+00 -0.8611701012E+05 + Eigenvalues of Hessian: -0.8611731420E+05 -0.8611696439E+05 -0.8611661639E+05 + Eigenvectors(columns) of Hessian: + -0.8138579246E+00 -0.4160282147E+00 0.4056547832E+00 + 0.4302063455E+00 0.3785332553E-01 0.9019365976E+00 + 0.3905864550E+00 -0.9085635092E+00 -0.1481707489E+00 + Determinant of Hessian: -0.6386547505E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000008 + + ---------------- CP 138, Type (3,-3) ---------------- + Corresponding nucleus: 28(O ) + Position (Bohr): 2.966297075075 3.390938710477 0.958094382287 + Position (Angstrom): 1.569696812898 1.794407489153 0.507001713000 + Density of all electrons: 0.2787240087E+03 + Density of Alpha electrons: 0.1393620043E+03 + Density of Beta electrons: 0.1393620043E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5095823113E+02 + G(r) in X,Y,Z: 0.1965746401E+02 0.1499066176E+02 0.1631010536E+02 + Hamiltonian kinetic energy K(r): 0.2905735732E+06 + Potential energy density V(r): -0.2906245315E+06 + Energy density E(r) or H(r): -0.2905735732E+06 + Laplacian of electron density: -0.1162090460E+07 + Electron localization function (ELF): 0.9999977731E+00 + Localized orbital locator (LOL): 0.9985099271E+00 + Local information entropy: -0.9918141617E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2787240087E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923274503E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2505354889E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2007729459E+05 + Wavefunction value for orbital 1 : -0.4178890999E-04 + Average local ionization energy (ALIE): 0.1763373314E+02 + Delta-g (under promolecular approximation): 0.4609094224E-01 + Delta-g (under Hirshfeld partition): 0.6856557359E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5093648315E+06 + ESP from electrons: -0.6182088415E+02 + Total ESP: 0.5093030106E+06 a.u. ( 0.1385884E+08 eV, 0.3195927E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3232553114E-10 -0.6793676732E-10 -0.6949996134E-13 + Norm of gradient is: 0.7523529191E-10 + + Components of Laplacian in x/y/z are: + -0.3873525206E+06 -0.3873718259E+06 -0.3873661134E+06 + Total: -0.1162090460E+07 + + Hessian matrix: + -0.3873525206E+06 0.3902464243E+01 -0.3685337265E+01 + 0.3902464243E+01 -0.3873718259E+06 -0.1312421268E+01 + -0.3685337265E+01 -0.1312421268E+01 -0.3873661134E+06 + Eigenvalues of Hessian: -0.3873726437E+06 -0.3873670317E+06 -0.3873507845E+06 + Eigenvectors(columns) of Hessian: + -0.1717382758E+00 0.2591793384E+00 0.9504378123E+00 + 0.9800494625E+00 -0.5302761989E-01 0.1915492692E+00 + 0.1000450679E+00 0.9643724084E+00 -0.2449016993E+00 + Determinant of Hessian: -0.5812407349E+17 + Ellipticity of electron density: 0.000014 + eta index: -1.000056 + + ---------------- CP 139, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.705382080987 0.515778666103 -0.870317961897 + Position (Angstrom): 0.373272122238 0.272938315972 -0.460552431675 + Density of all electrons: 0.1625004921E+02 + Density of Alpha electrons: 0.8125024604E+01 + Density of Beta electrons: 0.8125024604E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307286032E+03 + G(r) in X,Y,Z: 0.3353247188E+02 0.4818134491E+02 0.4901478640E+02 + Hamiltonian kinetic energy K(r): 0.4021953766E+03 + Potential energy density V(r): -0.5329239798E+03 + Energy density E(r) or H(r): -0.4021953766E+03 + Laplacian of electron density: -0.1085867094E+04 + Electron localization function (ELF): 0.8398200658E+00 + Localized orbital locator (LOL): 0.6960260374E+00 + Local information entropy: 0.1667575886E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1625004921E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1690440873E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3865650597E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7006414005E+02 + Wavefunction value for orbital 1 : 0.2976945092E-05 + Average local ionization energy (ALIE): 0.5303056150E+01 + Delta-g (under promolecular approximation): 0.1881656634E-02 + Delta-g (under Hirshfeld partition): 0.4649096694E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1802152023E+03 + ESP from electrons: -0.8029534966E+02 + Total ESP: 0.9991985267E+02 a.u. ( 0.2718957E+04 eV, 0.6270071E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 -0.1154631946E-13 -0.7993605777E-14 + Norm of gradient is: 0.2264419547E-13 + + Components of Laplacian in x/y/z are: + -0.4108176267E+03 -0.3385672573E+03 -0.3364822098E+03 + Total: -0.1085867094E+04 + + Hessian matrix: + -0.4108176267E+03 -0.1485100650E+03 0.1440069675E+03 + -0.1485100650E+03 -0.3385672573E+03 0.4990915210E+02 + 0.1440069675E+03 0.4990915210E+02 -0.3364822098E+03 + Eigenvalues of Hessian: -0.6063255293E+03 -0.2876081280E+03 -0.1919334366E+03 + Eigenvectors(columns) of Hessian: + 0.7267757033E+00 0.3352941545E-02 -0.6868666791E+00 + 0.4923702879E+00 0.6946999021E+00 0.5243696650E+00 + -0.4789243956E+00 0.7192918766E+00 -0.5032401212E+00 + Determinant of Hessian: -0.3347014928E+08 + Ellipticity of electron density: 1.108165 + eta index: -3.159041 + + ---------------- CP 140, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.059008718237 0.499898885250 -0.472199760746 + Position (Angstrom): 0.031226068936 0.264535097830 -0.249877352381 + Density of all electrons: 0.1605663815E+02 + Density of Alpha electrons: 0.8028319073E+01 + Density of Beta electrons: 0.8028319073E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307203454E+03 + G(r) in X,Y,Z: 0.2897134323E+02 0.5044738202E+02 0.5130162013E+02 + Hamiltonian kinetic energy K(r): 0.3937850511E+03 + Potential energy density V(r): -0.5245053965E+03 + Energy density E(r) or H(r): -0.3937850511E+03 + Laplacian of electron density: -0.1052258823E+04 + Electron localization function (ELF): 0.8343953889E+00 + Localized orbital locator (LOL): 0.6918009058E+00 + Local information entropy: 0.1654693870E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1605663815E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1686947860E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3492102864E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1213243614E+03 + Wavefunction value for orbital 1 : 0.1202920205E-04 + Average local ionization energy (ALIE): 0.5367143682E+01 + Delta-g (under promolecular approximation): 0.1892577287E-02 + Delta-g (under Hirshfeld partition): 0.4478880177E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799442796E+03 + ESP from electrons: -0.8022064609E+02 + Total ESP: 0.9972363348E+02 a.u. ( 0.2713618E+04 eV, 0.6257758E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1421085472E-13 -0.1421085472E-13 0.3730349363E-13 + Norm of gradient is: 0.4237272024E-13 + + Components of Laplacian in x/y/z are: + -0.4304035498E+03 -0.3172629466E+03 -0.3045923264E+03 + Total: -0.1052258823E+04 + + Hessian matrix: + -0.4304035498E+03 0.1467660739E+03 0.1499239835E+03 + 0.1467660739E+03 -0.3172629466E+03 -0.3798179461E+02 + 0.1499239835E+03 -0.3798179461E+02 -0.3045923264E+03 + Eigenvalues of Hessian: -0.6033846020E+03 -0.2733383542E+03 -0.1755358666E+03 + Eigenvectors(columns) of Hessian: + 0.7714930215E+00 -0.4650090500E-01 0.6345361956E+00 + -0.4547993979E+00 -0.7377384009E+00 0.4988983459E+00 + -0.4449224937E+00 0.6734832720E+00 0.5903086116E+00 + Determinant of Hessian: -0.2895080645E+08 + Ellipticity of electron density: 1.207464 + eta index: -3.437386 + + ---------------- CP 141, Type (3,-1) ---------------- + Position (Bohr): 0.779347394220 0.310413167019 -0.868808759588 + Position (Angstrom): 0.412412880398 0.164263573950 -0.459753796207 + Density of all electrons: 0.1406389700E+02 + Density of Alpha electrons: 0.7031948502E+01 + Density of Beta electrons: 0.7031948502E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761593598E+03 + G(r) in X,Y,Z: 0.1457611309E+02 0.1158980676E+03 0.4568517905E+02 + Hamiltonian kinetic energy K(r): 0.3137025834E+03 + Potential energy density V(r): -0.4898619431E+03 + Energy density E(r) or H(r): -0.3137025834E+03 + Laplacian of electron density: -0.5501728945E+03 + Electron localization function (ELF): 0.6407779673E+00 + Localized orbital locator (LOL): 0.5718421918E+00 + Local information entropy: 0.1516857457E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1406389700E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1656026453E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4907561507E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3625150835E+02 + Wavefunction value for orbital 1 : -0.2616739254E-07 + Average local ionization energy (ALIE): 0.6130540815E+01 + Delta-g (under promolecular approximation): 0.1849469593E-02 + Delta-g (under Hirshfeld partition): 0.3869666549E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778561169E+03 + ESP from electrons: -0.8002221796E+02 + Total ESP: 0.9783389893E+02 a.u. ( 0.2662196E+04 eV, 0.6139175E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 -0.2309263891E-13 -0.2042810365E-13 + Norm of gradient is: 0.3394887012E-13 + + Components of Laplacian in x/y/z are: + -0.4866430513E+03 0.2152180722E+03 -0.2787479155E+03 + Total: -0.5501728945E+03 + + Hessian matrix: + -0.4866430513E+03 -0.1912005117E+02 0.1533981056E+03 + -0.1912005117E+02 0.2152180722E+03 -0.1020966413E+02 + 0.1533981056E+03 -0.1020966413E+02 -0.2787479155E+03 + Eigenvalues of Hessian: -0.5681827949E+03 -0.1981766085E+03 0.2161865088E+03 + Eigenvectors(columns) of Hessian: + -0.8836958614E+00 -0.4668271577E+00 -0.3397100802E-01 + -0.1547122363E-01 -0.4340592583E-01 0.9989377192E+00 + 0.4678057992E+00 -0.8832827013E+00 -0.3113524967E-01 + Determinant of Hessian: 0.2434271748E+08 + Ellipticity of electron density: 1.867053 + eta index: 2.628207 + + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 + + ---------------- CP 143, Type (3,-1) ---------------- + Position (Bohr): 0.776230885970 0.514585688639 -0.665212736792 + Position (Angstrom): 0.410763695254 0.272307019485 -0.352015420712 + Density of all electrons: 0.1403122591E+02 + Density of Alpha electrons: 0.7015612953E+01 + Density of Beta electrons: 0.7015612953E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1796706882E+03 + G(r) in X,Y,Z: 0.1556660073E+02 0.4604268226E+02 0.1180614052E+03 + Hamiltonian kinetic energy K(r): 0.3124341716E+03 + Potential energy density V(r): -0.4921048598E+03 + Energy density E(r) or H(r): -0.3124341716E+03 + Laplacian of electron density: -0.5310539334E+03 + Electron localization function (ELF): 0.6298367627E+00 + Localized orbital locator (LOL): 0.5660512912E+00 + Local information entropy: 0.1514516085E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1403122591E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655460282E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1666076427E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3692491533E+02 + Wavefunction value for orbital 1 : 0.2827021977E-06 + Average local ionization energy (ALIE): 0.6140748900E+01 + Delta-g (under promolecular approximation): 0.1964042276E-02 + Delta-g (under Hirshfeld partition): 0.4035141435E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778569337E+03 + ESP from electrons: -0.8006941974E+02 + Total ESP: 0.9778751391E+02 a.u. ( 0.2660934E+04 eV, 0.6136264E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8437694987E-14 -0.1509903313E-13 0.3552713679E-14 + Norm of gradient is: 0.1765778222E-13 + + Components of Laplacian in x/y/z are: + -0.4791629820E+03 -0.2755971643E+03 0.2237062129E+03 + Total: -0.5310539334E+03 + + Hessian matrix: + -0.4791629820E+03 -0.1604050077E+03 0.1190117952E+02 + -0.1604050077E+03 -0.2755971643E+03 -0.1713756033E+02 + 0.1190117952E+02 -0.1713756033E+02 0.2237062129E+03 + Eigenvalues of Hessian: -0.5673584850E+03 -0.1884523833E+03 0.2247569349E+03 + Eigenvectors(columns) of Hessian: + -0.8763615820E+00 -0.4809173057E+00 0.2662560094E-01 + -0.4816459431E+00 0.8753229181E+00 -0.4274312281E-01 + 0.2750091250E-02 0.5028254341E-01 0.9987312465E+00 + Determinant of Hessian: 0.2403102467E+08 + Ellipticity of electron density: 2.010620 + eta index: 2.524320 + + ---------------- CP 144, Type (3,-3) ---------------- + Corresponding nucleus: 29(H ) + Position (Bohr): 5.095267484574 8.693197712752 2.333507366701 + Position (Angstrom): 2.696299436292 4.600242119462 1.234838919932 + Density of all electrons: 0.3797697270E+00 + Density of Alpha electrons: 0.1898848635E+00 + Density of Beta electrons: 0.1898848635E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8778070499E-02 + G(r) in X,Y,Z: 0.3357497940E-02 0.3222984244E-02 0.2197588314E-02 + Hamiltonian kinetic energy K(r): 0.3065964183E+01 + Potential energy density V(r): -0.3074742253E+01 + Energy density E(r) or H(r): -0.3065964183E+01 + Laplacian of electron density: -0.1222874445E+02 + Electron localization function (ELF): 0.9997638727E+00 + Localized orbital locator (LOL): 0.9848813224E+00 + Local information entropy: 0.9065751547E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3797697270E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850371756E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6000244884E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9408564354E-01 + Wavefunction value for orbital 1 : 0.1256755260E-05 + Average local ionization energy (ALIE): 0.4466089428E+00 + Delta-g (under promolecular approximation): 0.1176706777E+00 + Delta-g (under Hirshfeld partition): 0.2291593857E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4875419051E+02 + ESP from electrons: -0.2925325251E+02 + Total ESP: 0.1950093800E+02 a.u. ( 0.5306475E+03 eV, 0.1223703E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1741228689E-14 0.1790234627E-14 -0.6366435157E-15 + Norm of gradient is: 0.2577233465E-14 + + Components of Laplacian in x/y/z are: + -0.4208931488E+01 -0.4130355906E+01 -0.3889457054E+01 + Total: -0.1222874445E+02 + + Hessian matrix: + -0.4208931488E+01 0.8617650280E-01 0.1442292932E+00 + 0.8617650280E-01 -0.4130355906E+01 0.2237115280E+00 + 0.1442292932E+00 0.2237115280E+00 -0.3889457054E+01 + Eigenvalues of Hessian: -0.4264434384E+01 -0.4263982102E+01 -0.3700327962E+01 + Eigenvectors(columns) of Hessian: + -0.9485188684E+00 0.4384829194E-01 0.3136706610E+00 + 0.2003274833E+00 0.8501561265E+00 0.4869327059E+00 + 0.2453178667E+00 -0.5247017133E+00 0.8151731450E+00 + Determinant of Hessian: -0.6728480948E+02 + Ellipticity of electron density: 0.000106 + eta index: -1.152448 + + ---------------- CP 145, Type (3,-3) ---------------- + Corresponding nucleus: 30(H ) + Position (Bohr): 3.747577026909 9.071559978414 -0.593952142664 + Position (Angstrom): 1.983132358744 4.800462807916 -0.314305938265 + Density of all electrons: 0.3792159583E+00 + Density of Alpha electrons: 0.1896079792E+00 + Density of Beta electrons: 0.1896079792E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8669730478E-02 + G(r) in X,Y,Z: 0.3080881469E-02 0.2782658683E-02 0.2806190325E-02 + Hamiltonian kinetic energy K(r): 0.3049477093E+01 + Potential energy density V(r): -0.3058146824E+01 + Energy density E(r) or H(r): -0.3049477093E+01 + Laplacian of electron density: -0.1216322945E+02 + Electron localization function (ELF): 0.9997685346E+00 + Localized orbital locator (LOL): 0.9850293099E+00 + Local information entropy: 0.9054537088E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3792159583E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2847853013E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5216828538E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9843454815E-01 + Wavefunction value for orbital 1 : 0.1053967935E-04 + Average local ionization energy (ALIE): 0.4458085086E+00 + Delta-g (under promolecular approximation): 0.1189269052E+00 + Delta-g (under Hirshfeld partition): 0.2327856605E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5026178277E+02 + ESP from electrons: -0.3093971916E+02 + Total ESP: 0.1932206361E+02 a.u. ( 0.5257801E+03 eV, 0.1212479E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4198030812E-15 0.1946359740E-14 -0.2428612866E-16 + Norm of gradient is: 0.1991266100E-14 + + Components of Laplacian in x/y/z are: + -0.4173632736E+01 -0.3981759957E+01 -0.4007836759E+01 + Total: -0.1216322945E+02 + + Hessian matrix: + -0.4173632736E+01 -0.1396404129E+00 0.1328581680E+00 + -0.1396404129E+00 -0.3981759957E+01 -0.2510920589E+00 + 0.1328581680E+00 -0.2510920589E+00 -0.4007836759E+01 + Eigenvalues of Hessian: -0.4247378873E+01 -0.4246197288E+01 -0.3669653290E+01 + Eigenvectors(columns) of Hessian: + 0.9215234717E+00 0.1522919852E+00 0.3572137209E+00 + 0.1432749867E+00 0.7216445077E+00 -0.6772750421E+00 + -0.3609248805E+00 0.6753046392E+00 0.6431927199E+00 + Determinant of Hessian: -0.6618296278E+02 + Ellipticity of electron density: 0.000278 + eta index: -1.157433 + + ---------------- CP 146, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.388830622597 0.308424681571 -0.237535157074 + Position (Angstrom): 0.205760304379 0.163211312767 -0.125698191912 + Density of all electrons: 0.1761457326E+02 + Density of Alpha electrons: 0.8807286632E+01 + Density of Beta electrons: 0.8807286632E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1455223679E+03 + G(r) in X,Y,Z: 0.6094692311E+02 0.8003050968E+02 0.4544935104E+01 + Hamiltonian kinetic energy K(r): 0.4587370890E+03 + Potential energy density V(r): -0.6042594569E+03 + Energy density E(r) or H(r): -0.4587370890E+03 + Laplacian of electron density: -0.1252858885E+04 + Electron localization function (ELF): 0.8469978273E+00 + Localized orbital locator (LOL): 0.7017453784E+00 + Local information entropy: 0.1756143775E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1761457326E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1712760950E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1578329436E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1812002668E+03 + Wavefunction value for orbital 1 : 0.1337030565E-04 + Average local ionization energy (ALIE): 0.4900417147E+01 + Delta-g (under promolecular approximation): 0.1752960712E-02 + Delta-g (under Hirshfeld partition): 0.4701407022E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1817254155E+03 + ESP from electrons: -0.8061022467E+02 + Total ESP: 0.1011151908E+03 a.u. ( 0.2751484E+04 eV, 0.6345079E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3552713679E-14 -0.1598721155E-13 0.1265654248E-13 + Norm of gradient is: 0.2069784470E-13 + + Components of Laplacian in x/y/z are: + -0.3939588321E+03 -0.2234258399E+03 -0.6354742125E+03 + Total: -0.1252858885E+04 + + Hessian matrix: + -0.3939588321E+03 -0.6291024072E+01 0.1923316782E+01 + -0.6291024072E+01 -0.2234258399E+03 -0.4542704010E+01 + 0.1923316782E+01 -0.4542704010E+01 -0.6354742125E+03 + Eigenvalues of Hessian: -0.6355385203E+03 -0.3941778407E+03 -0.2231425236E+03 + Eigenvectors(columns) of Hessian: + -0.7676735633E-02 0.9992884551E+00 -0.3692764854E-01 + 0.1090479795E-01 0.3701019944E-01 0.9992553880E+00 + 0.9999110726E+00 0.7268330898E-02 -0.1118115621E-01 + Determinant of Hessian: -0.5590059428E+08 + Ellipticity of electron density: 0.612314 + eta index: -2.848128 + + ---------------- CP 147, Type (3,-3) ---------------- + Corresponding nucleus: 31(H ) + Position (Bohr): 6.050102906642 6.797482321841 -0.143406223962 + Position (Angstrom): 3.201576581813 3.597072736234 -0.075887305622 + Density of all electrons: 0.3841598530E+00 + Density of Alpha electrons: 0.1920799265E+00 + Density of Beta electrons: 0.1920799265E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8380791706E-02 + G(r) in X,Y,Z: 0.2478817950E-02 0.2737776542E-02 0.3164197214E-02 + Hamiltonian kinetic energy K(r): 0.3087260571E+01 + Potential energy density V(r): -0.3095641362E+01 + Energy density E(r) or H(r): -0.3087260571E+01 + Laplacian of electron density: -0.1231551912E+02 + Electron localization function (ELF): 0.9997928243E+00 + Localized orbital locator (LOL): 0.9858258604E+00 + Local information entropy: 0.9154553508E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3841598530E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2851534821E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2604367230E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1076834169E+00 + Wavefunction value for orbital 1 : -0.5503139515E-05 + Average local ionization energy (ALIE): 0.4408435401E+00 + Delta-g (under promolecular approximation): 0.1200725347E+00 + Delta-g (under Hirshfeld partition): 0.2372833949E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166533117E+02 + ESP from electrons: -0.3201737204E+02 + Total ESP: 0.1964795913E+02 a.u. ( 0.5346482E+03 eV, 0.1232929E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1081600087E-14 -0.9419548475E-15 0.3382710778E-16 + Norm of gradient is: 0.1434671376E-14 + + Components of Laplacian in x/y/z are: + -0.3939861894E+01 -0.4176551689E+01 -0.4199105534E+01 + Total: -0.1231551912E+02 + + Hessian matrix: + -0.3939861894E+01 -0.2107876802E+00 -0.1902273908E+00 + -0.2107876802E+00 -0.4176551689E+01 0.1116565028E+00 + -0.1902273908E+00 0.1116565028E+00 -0.4199105534E+01 + Eigenvalues of Hessian: -0.4300109369E+01 -0.4299608883E+01 -0.3715800863E+01 + Eigenvectors(columns) of Hessian: + 0.2077781327E+00 -0.5835953653E+00 -0.7850125459E+00 + 0.8268133462E+00 -0.3240524215E+00 0.4597496261E+00 + -0.5226929674E+00 -0.7445847687E+00 0.4151934297E+00 + Determinant of Hessian: -0.6870065606E+02 + Ellipticity of electron density: 0.000116 + eta index: -1.157250 + + ---------------- CP 148, Type (3,-3) ---------------- + Corresponding nucleus: 32(H ) + Position (Bohr): -0.112416403945 8.565441277127 2.646033695279 + Position (Angstrom): -0.059488199100 4.532636325184 1.400220730823 + Density of all electrons: 0.3926040167E+00 + Density of Alpha electrons: 0.1963020084E+00 + Density of Beta electrons: 0.1963020084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8091417247E-02 + G(r) in X,Y,Z: 0.2858646014E-02 0.1796496495E-02 0.3436274738E-02 + Hamiltonian kinetic energy K(r): 0.3186949112E+01 + Potential energy density V(r): -0.3195040530E+01 + Energy density E(r) or H(r): -0.3186949112E+01 + Laplacian of electron density: -0.1271543078E+02 + Electron localization function (ELF): 0.9998203650E+00 + Localized orbital locator (LOL): 0.9867893987E+00 + Local information entropy: 0.9324849854E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3926040167E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2854435179E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1533975917E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1128612194E+00 + Wavefunction value for orbital 1 : 0.5910212014E-05 + Average local ionization energy (ALIE): 0.4582580080E+00 + Delta-g (under promolecular approximation): 0.1223764824E+00 + Delta-g (under Hirshfeld partition): 0.2477752411E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5228752950E+02 + ESP from electrons: -0.3300979508E+02 + Total ESP: 0.1927773442E+02 a.u. ( 0.5245738E+03 eV, 0.1209697E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2688821388E-16 -0.2392183673E-14 -0.3486794187E-15 + Norm of gradient is: 0.2417611019E-14 + + Components of Laplacian in x/y/z are: + -0.4441024296E+01 -0.3876981668E+01 -0.4397424815E+01 + Total: -0.1271543078E+02 + + Hessian matrix: + -0.4441024296E+01 -0.4694393692E-01 -0.1175698058E-01 + -0.4694393692E-01 -0.3876981668E+01 0.1588724524E+00 + -0.1175698058E-01 0.1588724524E+00 -0.4397424815E+01 + Eigenvalues of Hessian: -0.4445418791E+01 -0.4441515472E+01 -0.3828496517E+01 + Eigenvectors(columns) of Hessian: + -0.9206615568E+00 0.3823401118E+00 -0.7872951635E-01 + -0.1737333475E+00 -0.2207191727E+00 0.9597394286E+00 + 0.3495697667E+00 0.8972731389E+00 0.2696328847E+00 + Determinant of Hessian: -0.7559135262E+02 + Ellipticity of electron density: 0.000879 + eta index: -1.161140 + + ---------------- CP 149, Type (3,-3) ---------------- + Corresponding nucleus: 33(H ) + Position (Bohr): -3.773774310063 7.274412567399 5.592390942293 + Position (Angstrom): -1.996995363977 3.849453353374 2.959365841122 + Density of all electrons: 0.3831234052E+00 + Density of Alpha electrons: 0.1915617026E+00 + Density of Beta electrons: 0.1915617026E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8696046308E-02 + G(r) in X,Y,Z: 0.3152334334E-02 0.3082391026E-02 0.2461320949E-02 + Hamiltonian kinetic energy K(r): 0.3093277537E+01 + Potential energy density V(r): -0.3101973583E+01 + Energy density E(r) or H(r): -0.3093277537E+01 + Laplacian of electron density: -0.1233832596E+02 + Electron localization function (ELF): 0.9997749505E+00 + Localized orbital locator (LOL): 0.9852351620E+00 + Local information entropy: 0.9133605068E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3831234052E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853273763E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2995370179E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9896357628E-01 + Wavefunction value for orbital 1 : 0.2112113838E-04 + Average local ionization energy (ALIE): 0.4339342875E+00 + Delta-g (under promolecular approximation): 0.1188206834E+00 + Delta-g (under Hirshfeld partition): 0.2331358312E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4905867159E+02 + ESP from electrons: -0.2963785897E+02 + Total ESP: 0.1942081263E+02 a.u. ( 0.5284672E+03 eV, 0.1218675E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3868433351E-15 -0.1526556659E-15 0.1743397093E-15 + Norm of gradient is: 0.4509388567E-15 + + Components of Laplacian in x/y/z are: + -0.4269651226E+01 -0.4109246730E+01 -0.3959428006E+01 + Total: -0.1233832596E+02 + + Hessian matrix: + -0.4269651226E+01 0.8030407992E-01 0.1071920088E+00 + 0.8030407992E-01 -0.4109246730E+01 0.2575504619E+00 + 0.1071920088E+00 0.2575504619E+00 -0.3959428006E+01 + Eigenvalues of Hessian: -0.4303086962E+01 -0.4302533823E+01 -0.3732705177E+01 + Eigenvectors(columns) of Hessian: + -0.9465779474E+00 -0.2131063314E+00 0.2420245463E+00 + -0.3393691976E-01 0.8121853439E+00 0.5824115835E+00 + 0.3206843853E+00 -0.5430843937E+00 0.7760289082E+00 + Determinant of Hessian: -0.6910796507E+02 + Ellipticity of electron density: 0.000129 + eta index: -1.152807 + + ---------------- CP 150, Type (3,-3) ---------------- + Corresponding nucleus: 34(H ) + Position (Bohr): -5.443706323170 4.611151358962 4.709898617109 + Position (Angstrom): -2.880685329070 2.440116215187 2.492371013838 + Density of all electrons: 0.3809777200E+00 + Density of Alpha electrons: 0.1904888600E+00 + Density of Beta electrons: 0.1904888600E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8211486898E-02 + G(r) in X,Y,Z: 0.2802616879E-02 0.2236528881E-02 0.3172341138E-02 + Hamiltonian kinetic energy K(r): 0.3046544122E+01 + Potential energy density V(r): -0.3054755608E+01 + Energy density E(r) or H(r): -0.3046544122E+01 + Laplacian of electron density: -0.1215333054E+02 + Electron localization function (ELF): 0.9997955081E+00 + Localized orbital locator (LOL): 0.9859170289E+00 + Local information entropy: 0.9090204663E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3809777200E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2845396349E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6518947142E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1131323399E+00 + Wavefunction value for orbital 1 : 0.2014677513E-04 + Average local ionization energy (ALIE): 0.4233688185E+00 + Delta-g (under promolecular approximation): 0.1206737022E+00 + Delta-g (under Hirshfeld partition): 0.2387964431E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5106416794E+02 + ESP from electrons: -0.3204876885E+02 + Total ESP: 0.1901539909E+02 a.u. ( 0.5174353E+03 eV, 0.1193235E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.7732529894E-15 0.1439820485E-14 0.7949370329E-15 + Norm of gradient is: 0.1817395967E-14 + + Components of Laplacian in x/y/z are: + -0.4049183810E+01 -0.3918896848E+01 -0.4185249880E+01 + Total: -0.1215333054E+02 + + Hessian matrix: + -0.4049183810E+01 0.2575720190E+00 -0.1141270159E+00 + 0.2575720190E+00 -0.3918896848E+01 -0.1468721921E+00 + -0.1141270159E+00 -0.1468721921E+00 -0.4185249880E+01 + Eigenvalues of Hessian: -0.4250334502E+01 -0.4249677127E+01 -0.3653318909E+01 + Eigenvectors(columns) of Hessian: + -0.1168458659E-01 0.8146577216E+00 -0.5798243416E+00 + 0.4126882651E+00 -0.5242457116E+00 -0.7448857830E+00 + 0.9107973794E+00 0.2479903840E+00 0.3300740874E+00 + Determinant of Hessian: -0.6598825297E+02 + Ellipticity of electron density: 0.000155 + eta index: -1.163417 + + ---------------- CP 151, Type (3,-3) ---------------- + Corresponding nucleus: 35(H ) + Position (Bohr): -5.334871324190 7.203436414776 2.745188073782 + Position (Angstrom): -2.823092327861 3.811894390888 1.452690968288 + Density of all electrons: 0.3780499429E+00 + Density of Alpha electrons: 0.1890249715E+00 + Density of Beta electrons: 0.1890249715E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8747983487E-02 + G(r) in X,Y,Z: 0.2999541950E-02 0.3111782184E-02 0.2636659352E-02 + Hamiltonian kinetic energy K(r): 0.3049284976E+01 + Potential energy density V(r): -0.3058032959E+01 + Energy density E(r) or H(r): -0.3049284976E+01 + Laplacian of electron density: -0.1216214797E+02 + Electron localization function (ELF): 0.9997619122E+00 + Localized orbital locator (LOL): 0.9848196847E+00 + Local information entropy: 0.9030914339E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3780499429E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848693317E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2644168145E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1032379963E+00 + Wavefunction value for orbital 1 : -0.6415152422E-04 + Average local ionization energy (ALIE): 0.4347440880E+00 + Delta-g (under promolecular approximation): 0.1178483707E+00 + Delta-g (under Hirshfeld partition): 0.2291419510E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4990599655E+02 + ESP from electrons: -0.3042220556E+02 + Total ESP: 0.1948379099E+02 a.u. ( 0.5301809E+03 eV, 0.1222627E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1093743152E-14 -0.9506284648E-15 -0.7155734338E-15 + Norm of gradient is: 0.1616172608E-14 + + Components of Laplacian in x/y/z are: + -0.4081044010E+01 -0.4072454632E+01 -0.4008649327E+01 + Total: -0.1216214797E+02 + + Hessian matrix: + -0.4081044010E+01 -0.1660176823E+00 0.1947961113E+00 + -0.1660176823E+00 -0.4072454632E+01 -0.1996096690E+00 + 0.1947961113E+00 -0.1996096690E+00 -0.4008649327E+01 + Eigenvalues of Hessian: -0.4242986766E+01 -0.4242675483E+01 -0.3676485720E+01 + Eigenvectors(columns) of Hessian: + 0.8181691456E+00 -0.2115631316E+00 0.5346403375E+00 + 0.1453526524E+00 -0.8235400626E+00 -0.5483195890E+00 + -0.5563019464E+00 -0.5263295608E+00 0.6430438071E+00 + Determinant of Hessian: -0.6618268390E+02 + Ellipticity of electron density: 0.000073 + eta index: -1.154088 + + ---------------- CP 152, Type (3,-3) ---------------- + Corresponding nucleus: 36(S ) + Position (Bohr): -3.523205299385 -0.755514147281 7.229714341621 + Position (Angstrom): -1.864399953767 -0.399800869256 3.825800070924 + Density of all electrons: 0.2415305978E+04 + Density of Alpha electrons: 0.1207652989E+04 + Density of Beta electrons: 0.1207652989E+04 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8539273209E+04 + G(r) in X,Y,Z: 0.2854607203E+04 0.2821407257E+04 0.2863258749E+04 + Hamiltonian kinetic energy K(r): 0.1018196156E+08 + Potential energy density V(r): -0.1019050083E+08 + Energy density E(r) or H(r): -0.1018196156E+08 + Laplacian of electron density: -0.4069368915E+08 + Electron localization function (ELF): 0.9999532146E+00 + Localized orbital locator (LOL): 0.9932063234E+00 + Local information entropy: -0.1898273322E+02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2415305978E+04 + Sign(lambda2)*rho with promolecular approximation: -0.2661049705E+04 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1410007237E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4008837629E+06 + Wavefunction value for orbital 1 : 0.3333114221E+02 + Average local ionization energy (ALIE): 0.8148482524E+02 + Delta-g (under promolecular approximation): 0.1256063047E-01 + Delta-g (under Hirshfeld partition): 0.5719879888E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9724885266E+07 + ESP from electrons: -0.8692937707E+02 + Total ESP: 0.9724798337E+07 a.u. ( 0.2646252E+09 eV, 0.6102408E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9249161437E-09 0.3551718919E-09 0.2780446096E-08 + Norm of gradient is: 0.2951693994E-08 + + Components of Laplacian in x/y/z are: + -0.1356453051E+08 -0.1356466275E+08 -0.1356449589E+08 + Total: -0.4069368915E+08 + + Hessian matrix: + -0.1356453051E+08 -0.8082464018E+01 0.2045464646E+02 + -0.8082464018E+01 -0.1356466275E+08 0.4533449323E+02 + 0.2045464646E+02 0.4533449323E+02 -0.1356449589E+08 + Eigenvalues of Hessian: -0.1356467543E+08 -0.1356453553E+08 -0.1356447819E+08 + Eigenvectors(columns) of Hessian: + 0.8949028173E-01 0.9406831964E+00 0.3272714677E+00 + 0.9632103877E+00 -0.1653433920E+00 0.2118662590E+00 + -0.2534112043E+00 -0.2962713061E+00 0.9208724530E+00 + Determinant of Hessian: -0.2495843936E+22 + Ellipticity of electron density: 0.000010 + eta index: -1.000015 + + ---------------- CP 153, Type (3,-3) ---------------- + Corresponding nucleus: 37(C ) + Position (Bohr): -3.694981052274 -3.759793095283 7.890361028383 + Position (Angstrom): -1.955299767582 -1.989596823734 4.175399242017 + Density of all electrons: 0.1128905632E+03 + Density of Alpha electrons: 0.5644528160E+02 + Density of Beta electrons: 0.5644528160E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778995511E+01 + G(r) in X,Y,Z: 0.1749602969E+01 0.2250117926E+01 0.1779274616E+01 + Hamiltonian kinetic energy K(r): 0.6506423667E+05 + Potential energy density V(r): -0.6507001567E+05 + Energy density E(r) or H(r): -0.6506423667E+05 + Laplacian of electron density: -0.2602338307E+06 + Electron localization function (ELF): 0.9999994174E+00 + Localized orbital locator (LOL): 0.9992372954E+00 + Local information entropy: 0.3656598899E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1128905632E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213869380E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3341203201E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2182327506E+04 + Wavefunction value for orbital 1 : -0.7656286487E-03 + Average local ionization energy (ALIE): 0.9415009557E+01 + Delta-g (under promolecular approximation): 0.2659989044E-01 + Delta-g (under Hirshfeld partition): 0.5194173103E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9654825548E+06 + ESP from electrons: -0.4495522243E+02 + Total ESP: 0.9654375996E+06 a.u. ( 0.2627089E+08 eV, 0.6058217E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1255742732E-10 0.1775779523E-10 0.1824651541E-12 + Norm of gradient is: 0.2174997853E-10 + + Components of Laplacian in x/y/z are: + -0.8674485328E+05 -0.8674418811E+05 -0.8674478933E+05 + Total: -0.2602338307E+06 + + Hessian matrix: + -0.8674485328E+05 0.4815848438E-01 0.9431167370E-02 + 0.4815848438E-01 -0.8674418811E+05 -0.1164231208E+00 + 0.9431167370E-02 -0.1164231208E+00 -0.8674478933E+05 + Eigenvalues of Hessian: -0.8674486263E+05 -0.8674480475E+05 -0.8674416334E+05 + Eigenvectors(columns) of Hessian: + 0.9416236149E+00 0.3301335119E+00 -0.6600630389E-01 + -0.1214269249E+00 0.1501655383E+00 -0.9811757299E+00 + -0.3140071174E+00 0.9319131802E+00 0.1814865142E+00 + Determinant of Hessian: -0.6527208715E+15 + Ellipticity of electron density: 0.000001 + eta index: -1.000008 + + ---------------- CP 154, Type (3,-3) ---------------- + Corresponding nucleus: 38(N ) + Position (Bohr): -3.853338962998 -5.900081981083 8.324050055681 + Position (Angstrom): -2.039099165103 -3.122188926849 4.404897591882 + Density of all electrons: 0.1840718355E+03 + Density of Alpha electrons: 0.9203591777E+02 + Density of Beta electrons: 0.9203591777E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761641277E+02 + G(r) in X,Y,Z: 0.5196989363E+01 0.6865586024E+01 0.5553837385E+01 + Hamiltonian kinetic energy K(r): 0.1458749326E+06 + Potential energy density V(r): -0.1458925490E+06 + Energy density E(r) or H(r): -0.1458749326E+06 + Laplacian of electron density: -0.5834292646E+06 + Electron localization function (ELF): 0.9999989389E+00 + Localized orbital locator (LOL): 0.9989709823E+00 + Local information entropy: 0.2701552795E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840718355E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931150483E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1445745230E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4256944143E+04 + Wavefunction value for orbital 1 : 0.7274919842E-03 + Average local ionization energy (ALIE): 0.1311307680E+02 + Delta-g (under promolecular approximation): 0.7767922026E-01 + Delta-g (under Hirshfeld partition): 0.1007141444E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3254469465E+06 + ESP from electrons: -0.4403646405E+02 + Total ESP: 0.3254029100E+06 a.u. ( 0.8854663E+07 eV, 0.2041936E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1041106090E-10 0.6730171975E-11 -0.4921363317E-10 + Norm of gradient is: 0.5075103047E-10 + + Components of Laplacian in x/y/z are: + -0.1944790075E+06 -0.1944726737E+06 -0.1944775834E+06 + Total: -0.5834292646E+06 + + Hessian matrix: + -0.1944790075E+06 0.5330266086E+00 0.2970641138E+00 + 0.5330266086E+00 -0.1944726737E+06 -0.1094103784E+01 + 0.2970641138E+00 -0.1094103784E+01 -0.1944775834E+06 + Eigenvalues of Hessian: -0.1944791590E+06 -0.1944776969E+06 -0.1944724088E+06 + Eigenvectors(columns) of Hessian: + 0.9560407299E+00 0.2848089575E+00 -0.6978524625E-01 + -0.1234505528E+00 0.1750590429E+00 -0.9767877418E+00 + -0.2659813600E+00 0.9424638928E+00 0.2025233983E+00 + Determinant of Hessian: -0.7355308011E+16 + Ellipticity of electron density: 0.000008 + eta index: -1.000035 + + ---------------- CP 155, Type (3,-3) ---------------- + Corresponding nucleus: 39(C ) + Position (Bohr): -4.219947063305 -6.868211955070 1.667682659674 + Position (Angstrom): -2.233099817118 -3.634501246275 0.882499658518 + Density of all electrons: 0.1121751047E+03 + Density of Alpha electrons: 0.5608755235E+02 + Density of Beta electrons: 0.5608755235E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5739613317E+01 + G(r) in X,Y,Z: 0.1899536923E+01 0.1872751996E+01 0.1967324398E+01 + Hamiltonian kinetic energy K(r): 0.6459122961E+05 + Potential energy density V(r): -0.6459696922E+05 + Energy density E(r) or H(r): -0.6459122961E+05 + Laplacian of electron density: -0.2583419600E+06 + Electron localization function (ELF): 0.9999994130E+00 + Localized orbital locator (LOL): 0.9992344258E+00 + Local information entropy: 0.3659264824E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121751047E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213923862E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3303337500E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2497432319E+04 + Wavefunction value for orbital 1 : 0.4009682497E-04 + Average local ionization energy (ALIE): 0.9440839927E+01 + Delta-g (under promolecular approximation): 0.4045443956E-01 + Delta-g (under Hirshfeld partition): 0.4966340235E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2459772650E+07 + ESP from electrons: -0.4498405438E+02 + Total ESP: 0.2459727666E+07 a.u. ( 0.6693259E+08 eV, 0.1543504E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2002686905E-10 0.3471001264E-10 0.2697175816E-11 + Norm of gradient is: 0.4016385463E-10 + + Components of Laplacian in x/y/z are: + -0.8611403009E+05 -0.8611415561E+05 -0.8611377428E+05 + Total: -0.2583419600E+06 + + Hessian matrix: + -0.8611403009E+05 0.7800699174E-01 -0.1410846792E-01 + 0.7800699174E-01 -0.8611415561E+05 0.5963352273E-01 + -0.1410846792E-01 0.5963352273E-01 -0.8611377428E+05 + Eigenvalues of Hessian: -0.8611420138E+05 -0.8611399345E+05 -0.8611376515E+05 + Eigenvectors(columns) of Hessian: + 0.4198910497E+00 -0.9075327933E+00 -0.8702611822E-02 + -0.8968527611E+00 -0.4163810938E+00 0.1492712620E+00 + 0.1390921684E+00 0.5487270545E-01 0.9887579860E+00 + Determinant of Hessian: -0.6385884896E+15 + Ellipticity of electron density: 0.000002 + eta index: -1.000005 + + ---------------- CP 156, Type (3,-3) ---------------- + Corresponding nucleus: 40(C ) + Position (Bohr): -4.810103020178 -4.227309956842 0.673501136056 + Position (Angstrom): -2.545396900374 -2.236996092584 0.356401452718 + Density of all electrons: 0.1121890039E+03 + Density of Alpha electrons: 0.5609450195E+02 + Density of Beta electrons: 0.5609450195E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5584198204E+01 + G(r) in X,Y,Z: 0.1746365570E+01 0.1783126779E+01 0.2054705855E+01 + Hamiltonian kinetic energy K(r): 0.6460186774E+05 + Potential energy density V(r): -0.6460745193E+05 + Energy density E(r) or H(r): -0.6460186774E+05 + Laplacian of electron density: -0.2583851342E+06 + Electron localization function (ELF): 0.9999994446E+00 + Localized orbital locator (LOL): 0.9992552940E+00 + Local information entropy: 0.3659214604E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121890039E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213800459E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1716251550E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3193291673E+04 + Wavefunction value for orbital 1 : 0.1119972787E-03 + Average local ionization energy (ALIE): 0.9503654939E+01 + Delta-g (under promolecular approximation): 0.4076153991E-01 + Delta-g (under Hirshfeld partition): 0.4881360861E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6094457164E+06 + ESP from electrons: -0.4880142280E+02 + Total ESP: 0.6093969150E+06 a.u. ( 0.1658253E+08 eV, 0.3824027E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3674993643E-10 -0.1040201258E-10 0.4554412403E-11 + Norm of gradient is: 0.3846429988E-10 + + Components of Laplacian in x/y/z are: + -0.8612882017E+05 -0.8612869085E+05 -0.8612762313E+05 + Total: -0.2583851342E+06 + + Hessian matrix: + -0.8612882017E+05 -0.1019850854E+01 -0.5488598384E+00 + -0.1019850854E+01 -0.8612869085E+05 -0.4058413453E+00 + -0.5488598384E+00 -0.4058413453E+00 -0.8612762313E+05 + Eigenvalues of Hessian: -0.8612997321E+05 -0.8612775150E+05 -0.8612740944E+05 + Eigenvectors(columns) of Hessian: + 0.7072270074E+00 0.6127003151E+00 -0.3527439353E+00 + 0.6502625894E+00 -0.7595499021E+00 -0.1557276737E-01 + 0.2774680610E+00 0.2183627031E+00 0.9355902976E+00 + Determinant of Hessian: -0.6389087062E+15 + Ellipticity of electron density: 0.000026 + eta index: -1.000030 + + ---------------- CP 157, Type (3,-3) ---------------- + Corresponding nucleus: 47(H ) + Position (Bohr): -3.185416243010 -2.072466309984 3.085757127462 + Position (Angstrom): -1.685649683041 -1.096701941608 1.632912350234 + Density of all electrons: 0.3540283019E+00 + Density of Alpha electrons: 0.1770141510E+00 + Density of Beta electrons: 0.1770141510E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3915151595E-01 + G(r) in X,Y,Z: 0.1113108225E-01 0.1192761188E-01 0.1609282183E-01 + Hamiltonian kinetic energy K(r): 0.2543307471E+01 + Potential energy density V(r): -0.2582458987E+01 + Energy density E(r) or H(r): -0.2543307471E+01 + Laplacian of electron density: -0.1001662382E+02 + Electron localization function (ELF): 0.9941085479E+00 + Localized orbital locator (LOL): 0.9285367971E+00 + Local information entropy: 0.8541291027E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3540283019E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2712689804E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9373760992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1628294060E+00 + Wavefunction value for orbital 1 : -0.8377642823E-05 + Average local ionization energy (ALIE): 0.5568146448E+00 + Delta-g (under promolecular approximation): 0.2481501076E+00 + Delta-g (under Hirshfeld partition): 0.4297599313E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5586043725E+02 + ESP from electrons: -0.4187851975E+02 + Total ESP: 0.1398191751E+02 a.u. ( 0.3804673E+03 eV, 0.8773793E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1118896642E-15 -0.2068657745E-15 -0.1720845688E-14 + Norm of gradient is: 0.1736842718E-14 + + Components of Laplacian in x/y/z are: + -0.3808188860E+01 -0.3755990808E+01 -0.2452444150E+01 + Total: -0.1001662382E+02 + + Hessian matrix: + -0.3808188860E+01 -0.5086602736E-01 -0.1814327424E+00 + -0.5086602736E-01 -0.3755990808E+01 0.3137564539E+00 + -0.1814327424E+00 0.3137564539E+00 -0.2452444150E+01 + Eigenvalues of Hessian: -0.3839575387E+01 -0.3820591648E+01 -0.2356456784E+01 + Eigenvectors(columns) of Hessian: + -0.7883808808E+00 -0.6016025863E+00 -0.1285687168E+00 + -0.6141451180E+00 0.7575045882E+00 0.2213878338E+00 + 0.3579610053E-01 -0.2534977851E+00 0.9666734258E+00 + Determinant of Hessian: -0.3456792416E+02 + Ellipticity of electron density: 0.004969 + eta index: -1.629385 + + ---------------- CP 158, Type (3,-3) ---------------- + Corresponding nucleus: 41(O ) + Position (Bohr): -2.941746439967 -2.437941342388 1.388012412423 + Position (Angstrom): -1.556705176286 -1.290102999910 0.734504537105 + Density of all electrons: 0.2783344369E+03 + Density of Alpha electrons: 0.1391672184E+03 + Density of Beta electrons: 0.1391672184E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5158781978E+02 + G(r) in X,Y,Z: 0.1767976591E+02 0.1807582414E+02 0.1583222973E+02 + Hamiltonian kinetic energy K(r): 0.2901013422E+06 + Potential energy density V(r): -0.2901529300E+06 + Energy density E(r) or H(r): -0.2901013422E+06 + Laplacian of electron density: -0.1160199017E+07 + Electron localization function (ELF): 0.9999977070E+00 + Localized orbital locator (LOL): 0.9984880299E+00 + Local information entropy: -0.8493773953E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2783344369E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923370587E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9686193443E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2271249913E+05 + Wavefunction value for orbital 1 : 0.2409210171E-03 + Average local ionization energy (ALIE): 0.1763097894E+02 + Delta-g (under promolecular approximation): 0.4758908402E-01 + Delta-g (under Hirshfeld partition): 0.7157262446E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5646090330E+06 + ESP from electrons: -0.6087423141E+02 + Total ESP: 0.5645481588E+06 a.u. ( 0.1536214E+08 eV, 0.3542596E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1931610427E-10 0.5008349291E-10 -0.3023092887E-10 + Norm of gradient is: 0.6160663281E-10 + + Components of Laplacian in x/y/z are: + -0.3867309625E+06 -0.3867294555E+06 -0.3867385995E+06 + Total: -0.1160199017E+07 + + Hessian matrix: + -0.3867309625E+06 -0.1022666040E+02 -0.1048610085E+01 + -0.1022666040E+02 -0.3867294555E+06 -0.7056840655E+01 + -0.1048610085E+01 -0.7056840655E+01 -0.3867385995E+06 + Eigenvalues of Hessian: -0.3867455177E+06 -0.3867346308E+06 -0.3867188691E+06 + Eigenvectors(columns) of Hessian: + 0.4597476081E+00 0.6402375701E+00 0.6154087997E+00 + 0.5859112545E+00 0.3020725410E+00 -0.7519708650E+00 + 0.6673380993E+00 -0.7062917484E+00 0.2362452697E+00 + Determinant of Hessian: -0.5784072333E+17 + Ellipticity of electron density: 0.000028 + eta index: -1.000069 + + ---------------- CP 159, Type (3,-1) ---------------- + Position (Bohr): 0.564098082635 0.115769403739 -1.020929253295 + Position (Angstrom): 0.298507850045 0.061262530179 -0.540252494788 + Density of all electrons: 0.1389450827E+02 + Density of Alpha electrons: 0.6947254137E+01 + Density of Beta electrons: 0.6947254137E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1828281533E+03 + G(r) in X,Y,Z: 0.7879745757E+02 0.6232378003E+02 0.4170691570E+02 + Hamiltonian kinetic energy K(r): 0.3062611754E+03 + Potential energy density V(r): -0.4890893287E+03 + Energy density E(r) or H(r): -0.3062611754E+03 + Laplacian of electron density: -0.4937320884E+03 + Electron localization function (ELF): 0.6139711797E+00 + Localized orbital locator (LOL): 0.5577456916E+00 + Local information entropy: 0.1504688250E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1389450827E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654293682E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8942608774E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3351992361E+02 + Wavefunction value for orbital 1 : 0.4098395740E-05 + Average local ionization energy (ALIE): 0.6229000002E+01 + Delta-g (under promolecular approximation): 0.1888275149E-02 + Delta-g (under Hirshfeld partition): 0.3882834158E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776701293E+03 + ESP from electrons: -0.7997671531E+02 + Total ESP: 0.9769341404E+02 a.u. ( 0.2658373E+04 eV, 0.6130359E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2842170943E-13 -0.1421085472E-13 0.8881784197E-14 + Norm of gradient is: 0.3299436390E-13 + + Components of Laplacian in x/y/z are: + -0.1939218284E+02 -0.1654632565E+03 -0.3088766490E+03 + Total: -0.4937320884E+03 + + Hessian matrix: + -0.1939218284E+02 -0.4284427875E+02 0.2870587287E+03 + -0.4284427875E+02 -0.1654632565E+03 -0.2328576092E+03 + 0.2870587287E+03 -0.2328576092E+03 -0.3088766490E+03 + Eigenvalues of Hessian: -0.5693361810E+03 -0.1533513975E+03 0.2289554901E+03 + Eigenvectors(columns) of Hessian: + -0.3917755355E+00 0.5736774601E+00 -0.7193094616E+00 + 0.4280148279E+00 0.8056981892E+00 0.4094554127E+00 + 0.8144416719E+00 -0.1474605019E+00 -0.5611952989E+00 + Determinant of Hessian: 0.1998976018E+08 + Ellipticity of electron density: 2.712625 + eta index: 2.486668 + + ---------------- CP 160, Type (3,+1) ---------------- + Position (Bohr): 0.348820060033 0.259132652825 -0.754260770161 + Position (Angstrom): 0.184587626475 0.137127094476 -0.399137610647 + Density of all electrons: 0.1498666843E+01 + Density of Alpha electrons: 0.7493334216E+00 + Density of Beta electrons: 0.7493334216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490958405E+03 + G(r) in X,Y,Z: 0.1529050037E+03 0.1225986710E+03 0.1735921658E+03 + Hamiltonian kinetic energy K(r): 0.6711987259E+02 + Potential energy density V(r): -0.5162157131E+03 + Energy density E(r) or H(r): -0.6711987259E+02 + Laplacian of electron density: 0.1527903872E+04 + Electron localization function (ELF): 0.1574252460E-03 + Localized orbital locator (LOL): 0.1239241092E-01 + Local information entropy: 0.2832168070E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1498666843E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5673280976E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3275018756E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1396778829E+03 + Wavefunction value for orbital 1 : -0.5148235336E-05 + Average local ionization energy (ALIE): 0.4724522899E+01 + Delta-g (under promolecular approximation): 0.1355178560E-02 + Delta-g (under Hirshfeld partition): 0.6682660790E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6023110315E+03 + ESP from electrons: -0.8255208333E+02 + Total ESP: 0.5197589481E+03 a.u. ( 0.1414336E+05 eV, 0.3261539E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 0.1154631946E-13 0.6128431096E-13 + Norm of gradient is: 0.6484310777E-13 + + Components of Laplacian in x/y/z are: + 0.3603109981E+03 0.1386109775E+03 0.1028981896E+04 + Total: 0.1527903872E+04 + + Hessian matrix: + 0.3603109981E+03 0.4268472567E+03 0.2786074084E+03 + 0.4268472567E+03 0.1386109775E+03 0.4117651000E+03 + 0.2786074084E+03 0.4117651000E+03 0.1028981896E+04 + Eigenvalues of Hessian: -0.2156835320E+03 0.3717861067E+03 0.1371801297E+04 + Eigenvectors(columns) of Hessian: + 0.5394851839E+00 0.7412513740E+00 0.3993771863E+00 + -0.8279503621E+00 0.3807419158E+00 0.4117448136E+00 + 0.1531467738E+00 -0.5527947124E+00 0.8191239659E+00 + Determinant of Hessian: -0.1100021953E+09 + Ellipticity of electron density: -1.580128 + eta index: 0.157227 + + ---------------- CP 161, Type (3,-1) ---------------- + Position (Bohr): 0.316160985815 0.252081600232 -0.614007156707 + Position (Angstrom): 0.167305188670 0.133395838131 -0.324918594661 + Density of all electrons: 0.1728281705E+01 + Density of Alpha electrons: 0.8641408524E+00 + Density of Beta electrons: 0.8641408524E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4323243172E+03 + G(r) in X,Y,Z: 0.1778348407E+03 0.1287386876E+03 0.1257507889E+03 + Hamiltonian kinetic energy K(r): 0.1148989054E+03 + Potential energy density V(r): -0.5472232226E+03 + Energy density E(r) or H(r): -0.1148989054E+03 + Laplacian of electron density: 0.1269701647E+04 + Electron localization function (ELF): 0.2731791902E-03 + Localized orbital locator (LOL): 0.1626158140E-01 + Local information entropy: 0.3176827981E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1728281705E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6428046421E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2676717518E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1374329536E+03 + Wavefunction value for orbital 1 : 0.2028670702E-06 + Average local ionization energy (ALIE): 0.4086108290E+01 + Delta-g (under promolecular approximation): 0.1204675867E-02 + Delta-g (under Hirshfeld partition): 0.7137740408E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6291559885E+03 + ESP from electrons: -0.8258988682E+02 + Total ESP: 0.5465661017E+03 a.u. ( 0.1487282E+05 eV, 0.3429757E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 -0.1065814104E-13 -0.1953992523E-13 + Norm of gradient is: 0.2396436394E-13 + + Components of Laplacian in x/y/z are: + 0.8883903616E+03 0.2085848783E+03 0.1727264071E+03 + Total: 0.1269701647E+04 + + Hessian matrix: + 0.8883903616E+03 0.7832501017E+03 -0.7641589124E+03 + 0.7832501017E+03 0.2085848783E+03 -0.5718340045E+03 + -0.7641589124E+03 -0.5718340045E+03 0.1727264071E+03 + Eigenvalues of Hessian: -0.3815189567E+03 -0.2704246953E+03 0.1921645299E+04 + Eigenvectors(columns) of Hessian: + -0.1632447983E-01 0.6863529573E+00 -0.7270853659E+00 + -0.6845510899E+00 -0.5377000280E+00 -0.4922077663E+00 + -0.7287820777E+00 0.4896920439E+00 0.4786213382E+00 + Determinant of Hessian: 0.1982602725E+09 + Ellipticity of electron density: 0.410814 + eta index: 0.198538 + + ---------------- CP 162, Type (3,-3) ---------------- + Corresponding nucleus: 42(H ) + Position (Bohr): -5.650148351868 -8.143863172973 1.099877964619 + Position (Angstrom): -2.989929746029 -4.309546799849 0.582030353651 + Density of all electrons: 0.3869902199E+00 + Density of Alpha electrons: 0.1934951100E+00 + Density of Beta electrons: 0.1934951100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8937501271E-02 + G(r) in X,Y,Z: 0.2538487809E-02 0.2895046997E-02 0.3503966466E-02 + Hamiltonian kinetic energy K(r): 0.3125147672E+01 + Potential energy density V(r): -0.3134085173E+01 + Energy density E(r) or H(r): -0.3125147672E+01 + Laplacian of electron density: -0.1246484068E+02 + Electron localization function (ELF): 0.9997701207E+00 + Localized orbital locator (LOL): 0.9850794284E+00 + Local information entropy: 0.9211708693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3869902199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2859824089E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1074954197E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9946275099E-01 + Wavefunction value for orbital 1 : 0.2438303133E-04 + Average local ionization energy (ALIE): 0.3866981863E+00 + Delta-g (under promolecular approximation): 0.1199092510E+00 + Delta-g (under Hirshfeld partition): 0.2357664855E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4880685573E+02 + ESP from electrons: -0.2921971632E+02 + Total ESP: 0.1958713941E+02 a.u. ( 0.5329932E+03 eV, 0.1229113E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 0.1249868264E-14 -0.1344410694E-15 + Norm of gradient is: 0.1257088765E-14 + + Components of Laplacian in x/y/z are: + -0.4056639094E+01 -0.4108203500E+01 -0.4299998090E+01 + Total: -0.1246484068E+02 + + Hessian matrix: + -0.4056639094E+01 0.2599812398E+00 0.1118534004E+00 + 0.2599812398E+00 -0.4108203500E+01 0.1006955887E+00 + 0.1118534004E+00 0.1006955887E+00 -0.4299998090E+01 + Eigenvalues of Hessian: -0.4343988440E+01 -0.4343062123E+01 -0.3777790120E+01 + Eigenvectors(columns) of Hessian: + 0.6660352368E+00 -0.2212931265E+00 0.7123386943E+00 + -0.4967393501E+00 0.5808327704E+00 0.6448901541E+00 + -0.5564594158E+00 -0.7833662266E+00 0.2769300880E+00 + Determinant of Hessian: -0.7127258800E+02 + Ellipticity of electron density: 0.000213 + eta index: -1.149876 + + ---------------- CP 163, Type (3,-3) ---------------- + Corresponding nucleus: 43(H ) + Position (Bohr): -4.118490632506 -6.863981758302 3.663527918137 + Position (Angstrom): -2.179411386040 -3.632262722547 1.938655485785 + Density of all electrons: 0.3807231026E+00 + Density of Alpha electrons: 0.1903615513E+00 + Density of Beta electrons: 0.1903615513E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9058069689E-02 + G(r) in X,Y,Z: 0.3427523008E-02 0.3319279798E-02 0.2311266883E-02 + Hamiltonian kinetic energy K(r): 0.3035495078E+01 + Potential energy density V(r): -0.3044553147E+01 + Energy density E(r) or H(r): -0.3035495078E+01 + Laplacian of electron density: -0.1210574803E+02 + Electron localization function (ELF): 0.9997506821E+00 + Localized orbital locator (LOL): 0.9844706085E+00 + Local information entropy: 0.9085051659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3807231026E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844345158E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3990837334E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1094302790E+00 + Wavefunction value for orbital 1 : 0.6910851776E-05 + Average local ionization energy (ALIE): 0.3744896638E+00 + Delta-g (under promolecular approximation): 0.1199835379E+00 + Delta-g (under Hirshfeld partition): 0.2376469259E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5127523411E+02 + ESP from electrons: -0.3249303544E+02 + Total ESP: 0.1878219866E+02 a.u. ( 0.5110896E+03 eV, 0.1178602E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021752127E-14 0.1718894124E-14 -0.2758210327E-15 + Norm of gradient is: 0.2018576643E-14 + + Components of Laplacian in x/y/z are: + -0.4232244780E+01 -0.4233051377E+01 -0.3640451874E+01 + Total: -0.1210574803E+02 + + Hessian matrix: + -0.4232244780E+01 0.2634846931E-03 0.3023391353E-01 + 0.2634846931E-03 -0.4233051377E+01 -0.3161336085E-02 + 0.3023391353E-01 -0.3161336085E-02 -0.3640451874E+01 + Eigenvalues of Hessian: -0.4233982075E+01 -0.4232871317E+01 -0.3638894640E+01 + Eigenvectors(columns) of Hessian: + 0.9058600721E+00 -0.4205094459E+00 0.5088551480E-01 + -0.4208044853E+00 -0.9071359262E+00 -0.5291177376E-02 + -0.4838506866E-01 0.1661978654E-01 0.9986904765E+00 + Determinant of Hessian: -0.6521591050E+02 + Ellipticity of electron density: 0.000262 + eta index: -1.163535 + + ---------------- CP 164, Type (3,-3) ---------------- + Corresponding nucleus: 44(H ) + Position (Bohr): -2.467115550838 -7.488850237860 0.930533924457 + Position (Angstrom): -1.305541326168 -3.962928881741 0.492417346795 + Density of all electrons: 0.3902103146E+00 + Density of Alpha electrons: 0.1951051573E+00 + Density of Beta electrons: 0.1951051573E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9157003988E-02 + G(r) in X,Y,Z: 0.2375113538E-02 0.3353358184E-02 0.3428532266E-02 + Hamiltonian kinetic energy K(r): 0.3156906960E+01 + Potential energy density V(r): -0.3166063964E+01 + Energy density E(r) or H(r): -0.3156906960E+01 + Laplacian of electron density: -0.1259099982E+02 + Electron localization function (ELF): 0.9997652783E+00 + Localized orbital locator (LOL): 0.9849250200E+00 + Local information entropy: 0.9276642693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3902103146E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2864585539E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681786975E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1261996041E+00 + Wavefunction value for orbital 1 : -0.7584535729E-05 + Average local ionization energy (ALIE): 0.3837830470E+00 + Delta-g (under promolecular approximation): 0.1196050337E+00 + Delta-g (under Hirshfeld partition): 0.2356532113E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5446481446E+02 + ESP from electrons: -0.3391165776E+02 + Total ESP: 0.2055315671E+02 a.u. ( 0.5592798E+03 eV, 0.1289731E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3556183126E-15 -0.3469446952E-16 -0.2949029909E-16 + Norm of gradient is: 0.3585216426E-15 + + Components of Laplacian in x/y/z are: + -0.3952446128E+01 -0.4328497890E+01 -0.4310055807E+01 + Total: -0.1259099982E+02 + + Hessian matrix: + -0.3952446128E+01 -0.1548932023E+00 -0.1791577785E+00 + -0.1548932023E+00 -0.4328497890E+01 0.6439759228E-01 + -0.1791577785E+00 0.6439759228E-01 -0.4310055807E+01 + Eigenvalues of Hessian: -0.4384423636E+01 -0.4384056123E+01 -0.3822520065E+01 + Eigenvectors(columns) of Hessian: + 0.2413245412E+00 -0.4160535073E+00 -0.8767336796E+00 + -0.3663766659E+00 -0.8756372212E+00 0.3146865036E+00 + 0.8986270664E+00 -0.2452731863E+00 0.3637450475E+00 + Determinant of Hessian: -0.7347479607E+02 + Ellipticity of electron density: 0.000084 + eta index: -1.146998 + + ---------------- CP 165, Type (3,-3) ---------------- + Corresponding nucleus: 45(H ) + Position (Bohr): -6.625742660631 -3.630760618981 1.333006210846 + Position (Angstrom): -3.506192021314 -1.921315777809 0.705396508772 + Density of all electrons: 0.3939643426E+00 + Density of Alpha electrons: 0.1969821713E+00 + Density of Beta electrons: 0.1969821713E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7936042152E-02 + G(r) in X,Y,Z: 0.2233064682E-02 0.2604916673E-02 0.3098060797E-02 + Hamiltonian kinetic energy K(r): 0.3212406487E+01 + Potential energy density V(r): -0.3220342530E+01 + Energy density E(r) or H(r): -0.3212406487E+01 + Laplacian of electron density: -0.1281788178E+02 + Electron localization function (ELF): 0.9998291688E+00 + Localized orbital locator (LOL): 0.9871133253E+00 + Local information entropy: 0.9352222094E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939643426E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848653456E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5676949267E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1329526594E+00 + Wavefunction value for orbital 1 : -0.3815596107E-04 + Average local ionization energy (ALIE): 0.3843203082E+00 + Delta-g (under promolecular approximation): 0.1141109346E+00 + Delta-g (under Hirshfeld partition): 0.2288811076E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5388461272E+02 + ESP from electrons: -0.3328619432E+02 + Total ESP: 0.2059841840E+02 a.u. ( 0.5605115E+03 eV, 0.1292571E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1419003803E-14 -0.7632783294E-16 -0.2411265632E-15 + Norm of gradient is: 0.1441367320E-14 + + Components of Laplacian in x/y/z are: + -0.3990816812E+01 -0.4420848915E+01 -0.4406216054E+01 + Total: -0.1281788178E+02 + + Hessian matrix: + -0.3990816812E+01 -0.1530282089E+00 -0.1667038697E+00 + -0.1530282089E+00 -0.4420848915E+01 0.5018098463E-01 + -0.1667038697E+00 0.5018098463E-01 -0.4406216054E+01 + Eigenvalues of Hessian: -0.4470909231E+01 -0.4463064444E+01 -0.3883908106E+01 + Eigenvectors(columns) of Hessian: + 0.3955357564E+00 0.1613263864E+00 0.9041710361E+00 + 0.8424919568E+00 -0.4557429078E+00 -0.2872380629E+00 + 0.3657304584E+00 0.8753697499E+00 -0.3161787987E+00 + Determinant of Hessian: -0.7749933154E+02 + Ellipticity of electron density: 0.001758 + eta index: -1.151137 + + ---------------- CP 166, Type (3,-3) ---------------- + Corresponding nucleus: 46(H ) + Position (Bohr): -4.828751062859 -4.235853262306 -1.337165987645 + Position (Angstrom): -2.555265019589 -2.241517015141 -0.707597767856 + Density of all electrons: 0.3925273345E+00 + Density of Alpha electrons: 0.1962636672E+00 + Density of Beta electrons: 0.1962636672E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7816972612E-02 + G(r) in X,Y,Z: 0.2705038622E-02 0.2772577392E-02 0.2339356598E-02 + Hamiltonian kinetic energy K(r): 0.3176429619E+01 + Potential energy density V(r): -0.3184246592E+01 + Energy density E(r) or H(r): -0.3176429619E+01 + Laplacian of electron density: -0.1267445059E+02 + Electron localization function (ELF): 0.9998322183E+00 + Localized orbital locator (LOL): 0.9872276502E+00 + Local information entropy: 0.9323306359E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3925273345E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844731166E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1773268635E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1537256391E+00 + Wavefunction value for orbital 1 : 0.2741430712E-04 + Average local ionization energy (ALIE): 0.3822972502E+00 + Delta-g (under promolecular approximation): 0.1168656154E+00 + Delta-g (under Hirshfeld partition): 0.2365673299E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5638190935E+02 + ESP from electrons: -0.3590251152E+02 + Total ESP: 0.2047939783E+02 a.u. ( 0.5572728E+03 eV, 0.1285103E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1235990477E-15 -0.4753142324E-15 0.2081668171E-16 + Norm of gradient is: 0.4915624867E-15 + + Components of Laplacian in x/y/z are: + -0.4427976969E+01 -0.4427681439E+01 -0.3818792179E+01 + Total: -0.1267445059E+02 + + Hessian matrix: + -0.4427976969E+01 -0.3739127289E-02 0.5479130800E-02 + -0.3739127289E-02 -0.4427681439E+01 0.1269339273E-02 + 0.5479130800E-02 0.1269339273E-02 -0.3818792179E+01 + Eigenvalues of Hessian: -0.4431609383E+01 -0.4424100809E+01 -0.3818740395E+01 + Eigenvectors(columns) of Hessian: + -0.7230030790E+00 -0.6907864334E+00 0.8980601464E-02 + -0.6907996919E+00 0.7230433374E+00 0.2029270109E-02 + 0.7895156315E-02 0.4736628187E-02 0.9999576145E+00 + Determinant of Hessian: -0.7486979135E+02 + Ellipticity of electron density: 0.001697 + eta index: -1.160490 + + ---------------- CP 167, Type (3,-1) ---------------- + Position (Bohr): 0.224459902644 -0.066562477232 -0.500403302000 + Position (Angstrom): 0.118779065241 -0.035223346052 -0.264802023679 + Density of all electrons: 0.1398702843E+02 + Density of Alpha electrons: 0.6993514217E+01 + Density of Beta electrons: 0.6993514217E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1915336480E+03 + G(r) in X,Y,Z: 0.8598062424E+02 0.3822427012E+02 0.6732875368E+02 + Hamiltonian kinetic energy K(r): 0.3103897346E+03 + Potential energy density V(r): -0.5019233826E+03 + Energy density E(r) or H(r): -0.3103897346E+03 + Laplacian of electron density: -0.4754243463E+03 + Electron localization function (ELF): 0.5970346477E+00 + Localized orbital locator (LOL): 0.5489829731E+00 + Local information entropy: 0.1511344289E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1398702843E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655748586E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1560267740E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6848062408E+02 + Wavefunction value for orbital 1 : 0.1667574295E-04 + Average local ionization energy (ALIE): 0.6167134180E+01 + Delta-g (under promolecular approximation): 0.1413183951E-02 + Delta-g (under Hirshfeld partition): 0.2989406634E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777742052E+03 + ESP from electrons: -0.8003196228E+02 + Total ESP: 0.9774224289E+02 a.u. ( 0.2659702E+04 eV, 0.6133423E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5329070518E-14 -0.7105427358E-14 -0.6217248938E-14 + Norm of gradient is: 0.1084159928E-13 + + Components of Laplacian in x/y/z are: + -0.3042233907E+01 -0.3361378264E+03 -0.1362442861E+03 + Total: -0.4754243463E+03 + + Hessian matrix: + -0.3042233907E+01 -0.2919314818E+03 -0.8228629935E+02 + -0.2919314818E+03 -0.3361378264E+03 0.2279205239E+03 + -0.8228629935E+02 0.2279205239E+03 -0.1362442861E+03 + Eigenvalues of Hessian: -0.5686246805E+03 -0.1676062770E+03 0.2608066111E+03 + Eigenvectors(columns) of Hessian: + 0.3821501296E+00 -0.5771793557E+00 -0.7216822499E+00 + 0.8454956912E+00 -0.9680475619E-01 0.5251341498E+00 + -0.3729588645E+00 -0.8108593161E+00 0.4510087082E+00 + Determinant of Hessian: 0.2485619120E+08 + Ellipticity of electron density: 2.392622 + eta index: 2.180254 + + ---------------- CP 168, Type (3,-1) ---------------- + Position (Bohr): 0.225168910856 0.130039348793 -0.297888669201 + Position (Angstrom): 0.119154256229 0.068813859902 -0.157635895128 + Density of all electrons: 0.1395266277E+02 + Density of Alpha electrons: 0.6976331383E+01 + Density of Beta electrons: 0.6976331383E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1896451783E+03 + G(r) in X,Y,Z: 0.8360943734E+02 0.6600059567E+02 0.4003514527E+02 + Hamiltonian kinetic energy K(r): 0.3091870525E+03 + Potential energy density V(r): -0.4988322308E+03 + Energy density E(r) or H(r): -0.3091870525E+03 + Laplacian of electron density: -0.4781674969E+03 + Electron localization function (ELF): 0.5998264200E+00 + Localized orbital locator (LOL): 0.5504207914E+00 + Local information entropy: 0.1508874567E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1395266277E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655073567E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5385592071E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9623271339E+02 + Wavefunction value for orbital 1 : 0.2342504937E-04 + Average local ionization energy (ALIE): 0.6182654688E+01 + Delta-g (under promolecular approximation): 0.1516310070E-02 + Delta-g (under Hirshfeld partition): 0.3135075416E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777773480E+03 + ESP from electrons: -0.8007141669E+02 + Total ESP: 0.9770593134E+02 a.u. ( 0.2658714E+04 eV, 0.6131145E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1065814104E-13 0.2664535259E-14 0.1065814104E-13 + Norm of gradient is: 0.1530658972E-13 + + Components of Laplacian in x/y/z are: + -0.8223209855E+01 -0.1463457972E+03 -0.3235984899E+03 + Total: -0.4781674969E+03 + + Hessian matrix: + -0.8223209855E+01 0.7781050815E+02 0.2913741021E+03 + 0.7781050815E+02 -0.1463457972E+03 0.2347052862E+03 + 0.2913741021E+03 0.2347052862E+03 -0.3235984899E+03 + Eigenvalues of Hessian: -0.5673459292E+03 -0.1703790655E+03 0.2595574978E+03 + Eigenvectors(columns) of Hessian: + 0.3805261948E+00 0.5868060620E+00 -0.7147436329E+00 + 0.3956555906E+00 -0.8018842003E+00 -0.4477034543E+00 + -0.8358567274E+00 -0.1124294223E+00 -0.5373110424E+00 + Determinant of Hessian: 0.2508983203E+08 + Ellipticity of electron density: 2.329904 + eta index: 2.185820 + + ---------------- CP 169, Type (3,-1) ---------------- + Position (Bohr): 0.562641751663 0.661833737238 -0.476378951474 + Position (Angstrom): 0.297737192882 0.350227331153 -0.252088884874 + Density of all electrons: 0.1379759410E+02 + Density of Alpha electrons: 0.6898797048E+01 + Density of Beta electrons: 0.6898797048E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1848356608E+03 + G(r) in X,Y,Z: 0.8042182810E+02 0.4157643862E+02 0.6283739408E+02 + Hamiltonian kinetic energy K(r): 0.3024086387E+03 + Potential energy density V(r): -0.4872442995E+03 + Energy density E(r) or H(r): -0.3024086387E+03 + Laplacian of electron density: -0.4702919118E+03 + Electron localization function (ELF): 0.6032112866E+00 + Localized orbital locator (LOL): 0.5521674230E+00 + Local information entropy: 0.1497692160E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1379759410E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652605982E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6392934260E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3777518689E+02 + Wavefunction value for orbital 1 : 0.3339797859E-05 + Average local ionization energy (ALIE): 0.6267747327E+01 + Delta-g (under promolecular approximation): 0.2209182923E-02 + Delta-g (under Hirshfeld partition): 0.4330837988E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776848289E+03 + ESP from electrons: -0.8010717877E+02 + Total ESP: 0.9757765014E+02 a.u. ( 0.2655223E+04 eV, 0.6123095E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.1421085472E-13 0.8215650382E-14 + Norm of gradient is: 0.1788665427E-13 + + Components of Laplacian in x/y/z are: + -0.6352421601E+01 -0.3070249614E+03 -0.1569145288E+03 + Total: -0.4702919118E+03 + + Hessian matrix: + -0.6352421601E+01 -0.2892413309E+03 0.4306054285E+02 + -0.2892413309E+03 -0.3070249614E+03 -0.2351315162E+03 + 0.4306054285E+02 -0.2351315162E+03 -0.1569145288E+03 + Eigenvalues of Hessian: -0.5674608308E+03 -0.1435057942E+03 0.2406747133E+03 + Eigenvectors(columns) of Hessian: + 0.3882098277E+00 0.5709474814E+00 0.7234031401E+00 + 0.8166717518E+00 0.1505835687E+00 -0.5571102571E+00 + 0.4270133246E+00 -0.8070585866E+00 0.4078186586E+00 + Determinant of Hessian: 0.1959908468E+08 + Ellipticity of electron density: 2.954271 + eta index: 2.357792 + + ---------------- CP 170, Type (3,-3) ---------------- + Corresponding nucleus: 48(N ) + Position (Bohr): -1.286332428766 -2.222899246566 -3.995845016722 + Position (Angstrom): -0.680697806949 -1.176307623416 -2.114510121150 + Density of all electrons: 0.1834471755E+03 + Density of Alpha electrons: 0.9172358774E+02 + Density of Beta electrons: 0.9172358774E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1845421804E+02 + G(r) in X,Y,Z: 0.6278924863E+01 0.6275265894E+01 0.5900027280E+01 + Hamiltonian kinetic energy K(r): 0.1453087037E+06 + Potential energy density V(r): -0.1453271579E+06 + Energy density E(r) or H(r): -0.1453087037E+06 + Laplacian of electron density: -0.5811609980E+06 + Electron localization function (ELF): 0.9999988223E+00 + Localized orbital locator (LOL): 0.9989159791E+00 + Local information entropy: 0.2714979060E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1834471755E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931064387E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4308847927E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9736233262E+04 + Wavefunction value for orbital 1 : 0.1341840483E-04 + Average local ionization energy (ALIE): 0.1318751713E+02 + Delta-g (under promolecular approximation): 0.7900391061E-01 + Delta-g (under Hirshfeld partition): 0.9893549505E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2883501074E+06 + ESP from electrons: -0.5723653649E+02 + Total ESP: 0.2882928709E+06 a.u. ( 0.7844848E+07 eV, 0.1809067E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1779248970E-10 -0.1958144757E-10 -0.2924682718E-10 + Norm of gradient is: 0.3943834022E-10 + + Components of Laplacian in x/y/z are: + -0.1937197080E+06 -0.1937198173E+06 -0.1937214727E+06 + Total: -0.5811609980E+06 + + Hessian matrix: + -0.1937197080E+06 0.2775266197E+00 0.1359027372E+00 + 0.2775266197E+00 -0.1937198173E+06 -0.2185660867E+01 + 0.1359027372E+00 -0.2185660867E+01 -0.1937214727E+06 + Eigenvalues of Hessian: -0.1937230042E+06 -0.1937197022E+06 -0.1937182916E+06 + Eigenvectors(columns) of Hessian: + 0.8161847583E-01 0.9908758450E+00 -0.1072542968E+00 + -0.5685239294E+00 -0.4210100135E-01 -0.8215887337E+00 + -0.8186079441E+00 0.1280334545E+00 0.5599004094E+00 + Determinant of Hessian: -0.7269852819E+16 + Ellipticity of electron density: 0.000017 + eta index: -1.000024 + + ---------------- CP 171, Type (3,-1) ---------------- + Position (Bohr): 0.219068147057 0.661056342030 -0.477446310896 + Position (Angstrom): 0.115925871057 0.349815951325 -0.252653707156 + Density of all electrons: 0.1384172372E+02 + Density of Alpha electrons: 0.6920861862E+01 + Density of Beta electrons: 0.6920861862E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1865064468E+03 + G(r) in X,Y,Z: 0.8078098278E+02 0.4202105015E+02 0.6370441389E+02 + Hamiltonian kinetic energy K(r): 0.3043716034E+03 + Potential energy density V(r): -0.4908780503E+03 + Energy density E(r) or H(r): -0.3043716034E+03 + Laplacian of electron density: -0.4714606265E+03 + Electron localization function (ELF): 0.6014499849E+00 + Localized orbital locator (LOL): 0.5512581034E+00 + Local information entropy: 0.1500880860E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1384172372E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1653059380E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8396845196E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4443331054E+02 + Wavefunction value for orbital 1 : 0.7309984803E-06 + Average local ionization energy (ALIE): 0.6245797983E+01 + Delta-g (under promolecular approximation): 0.2129114833E-02 + Delta-g (under Hirshfeld partition): 0.4201495292E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776637850E+03 + ESP from electrons: -0.8006087514E+02 + Total ESP: 0.9760290983E+02 a.u. ( 0.2655910E+04 eV, 0.6124680E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 0.1421085472E-13 0.2842170943E-13 + Norm of gradient is: 0.3480934286E-13 + + Components of Laplacian in x/y/z are: + -0.8926004064E+01 -0.3062795977E+03 -0.1562550247E+03 + Total: -0.4714606265E+03 + + Hessian matrix: + -0.8926004064E+01 0.2891084572E+03 -0.3744812889E+02 + 0.2891084572E+03 -0.3062795977E+03 -0.2320713517E+03 + -0.3744812889E+02 -0.2320713517E+03 -0.1562550247E+03 + Eigenvalues of Hessian: -0.5668963705E+03 -0.1394496493E+03 0.2348853934E+03 + Eigenvectors(columns) of Hessian: + -0.3938540272E+00 -0.5648607594E+00 0.7251284905E+00 + 0.8151446644E+00 0.1499098685E+00 0.5595231966E+00 + 0.4247566144E+00 -0.8114550843E+00 -0.4014006287E+00 + Determinant of Hessian: 0.1856851246E+08 + Ellipticity of electron density: 3.065241 + eta index: 2.413502 + + ---------------- CP 172, Type (3,-1) ---------------- + Position (Bohr): 0.311815232426 0.257624258656 -0.713457003040 + Position (Angstrom): 0.165005515012 0.136328886657 -0.377545186968 + Density of all electrons: 0.1693193468E+01 + Density of Alpha electrons: 0.8465967339E+00 + Density of Beta electrons: 0.8465967339E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4302399858E+03 + G(r) in X,Y,Z: 0.1833683405E+03 0.1220186712E+03 0.1248529740E+03 + Hamiltonian kinetic energy K(r): 0.1095968517E+03 + Potential energy density V(r): -0.5398368375E+03 + Energy density E(r) or H(r): -0.1095968517E+03 + Laplacian of electron density: 0.1282572536E+04 + Electron localization function (ELF): 0.2576077972E-03 + Localized orbital locator (LOL): 0.1579862983E-01 + Local information entropy: 0.3124913997E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693193468E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6368483253E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1695894763E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1244477985E+03 + Wavefunction value for orbital 1 : -0.9640651184E-05 + Average local ionization energy (ALIE): 0.4172047833E+01 + Delta-g (under promolecular approximation): 0.1283978047E-02 + Delta-g (under Hirshfeld partition): 0.7148747201E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6271230932E+03 + ESP from electrons: -0.8256171904E+02 + Total ESP: 0.5445613742E+03 a.u. ( 0.1481827E+05 eV, 0.3417177E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3375077995E-13 -0.1509903313E-13 -0.3375077995E-13 + Norm of gradient is: 0.5006207243E-13 + + Components of Laplacian in x/y/z are: + 0.9968208483E+03 0.1209485376E+03 0.1648031502E+03 + Total: 0.1282572536E+04 + + Hessian matrix: + 0.9968208483E+03 0.7091286448E+03 0.7758294373E+03 + 0.7091286448E+03 0.1209485376E+03 0.4908146379E+03 + 0.7758294373E+03 0.4908146379E+03 0.1648031502E+03 + Eigenvalues of Hessian: -0.3509081199E+03 -0.2485112654E+03 0.1881991921E+04 + Eigenvectors(columns) of Hessian: + 0.1033629455E+00 0.6358283822E+00 -0.7648780098E+00 + 0.6382068993E+00 -0.6322194700E+00 -0.4393068353E+00 + -0.7628945243E+00 -0.4427423745E+00 -0.4711381269E+00 + Determinant of Hessian: 0.1641183920E+09 + Ellipticity of electron density: 0.412041 + eta index: 0.186456 + + ---------------- CP 173, Type (3,-3) ---------------- + Corresponding nucleus: 49(N ) + Position (Bohr): -1.072987021410 -3.512244271413 -5.759128123289 + Position (Angstrom): -0.567800279325 -1.858599627557 -3.047599357515 + Density of all electrons: 0.1831418343E+03 + Density of Alpha electrons: 0.9157091714E+02 + Density of Beta electrons: 0.9157091714E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1934364058E+02 + G(r) in X,Y,Z: 0.6355900121E+01 0.6464867850E+01 0.6522872613E+01 + Hamiltonian kinetic energy K(r): 0.1450210723E+06 + Potential energy density V(r): -0.1450404159E+06 + Energy density E(r) or H(r): -0.1450210723E+06 + Laplacian of electron density: -0.5800069145E+06 + Electron localization function (ELF): 0.9999986989E+00 + Localized orbital locator (LOL): 0.9988606375E+00 + Local information entropy: 0.2721513950E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831418343E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931804323E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1746902658E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6757336152E+04 + Wavefunction value for orbital 1 : -0.1050149075E-04 + Average local ionization energy (ALIE): 0.1333834851E+02 + Delta-g (under promolecular approximation): 0.7935355275E-01 + Delta-g (under Hirshfeld partition): 0.9920119983E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4579339859E+07 + ESP from electrons: -0.5330738999E+02 + Total ESP: 0.4579286552E+07 a.u. ( 0.1246087E+09 eV, 0.2873548E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1111688519E-10 -0.4775624340E-11 0.5165473604E-10 + Norm of gradient is: 0.5305283668E-10 + + Components of Laplacian in x/y/z are: + -0.1933352568E+06 -0.1933356016E+06 -0.1933360561E+06 + Total: -0.5800069145E+06 + + Hessian matrix: + -0.1933352568E+06 0.1253997778E+00 0.1831165573E+00 + 0.1253997778E+00 -0.1933356016E+06 -0.7221014291E+00 + 0.1831165573E+00 -0.7221014291E+00 -0.1933360561E+06 + Eigenvalues of Hessian: -0.1933366219E+06 -0.1933352211E+06 -0.1933350715E+06 + Eigenvectors(columns) of Hessian: + -0.1603857510E+00 0.9859279591E+00 -0.4714308373E-01 + 0.5832636692E+00 0.1331967087E+00 0.8012877941E+00 + 0.7962913431E+00 0.1010182966E+00 -0.5964188132E+00 + Determinant of Hessian: -0.7226628822E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000008 + + ---------------- CP 174, Type (3,-3) ---------------- + Corresponding nucleus: 50(N ) + Position (Bohr): -0.938250260358 -4.799131588860 -7.485938401666 + Position (Angstrom): -0.496500655905 -2.539591068950 -3.961388004385 + Density of all electrons: 0.1840133611E+03 + Density of Alpha electrons: 0.9200668053E+02 + Density of Beta electrons: 0.9200668053E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1770235444E+02 + G(r) in X,Y,Z: 0.5766832228E+01 0.6005947947E+01 0.5929574264E+01 + Hamiltonian kinetic energy K(r): 0.1458193480E+06 + Potential energy density V(r): -0.1458370503E+06 + Energy density E(r) or H(r): -0.1458193480E+06 + Laplacian of electron density: -0.5832065824E+06 + Electron localization function (ELF): 0.9999989274E+00 + Localized orbital locator (LOL): 0.9989654203E+00 + Local information entropy: 0.2702812891E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840133611E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930957653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6838480059E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5190389151E+04 + Wavefunction value for orbital 1 : -0.6058188700E-05 + Average local ionization energy (ALIE): 0.1316358095E+02 + Delta-g (under promolecular approximation): 0.8607760421E-01 + Delta-g (under Hirshfeld partition): 0.1072328476E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2471046745E+06 + ESP from electrons: -0.4761072298E+02 + Total ESP: 0.2470570638E+06 a.u. ( 0.6722765E+07 eV, 0.1550308E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4732325642E-11 0.5994738039E-10 0.7305098193E-10 + Norm of gradient is: 0.9461780637E-10 + + Components of Laplacian in x/y/z are: + -0.1944027449E+06 -0.1944017632E+06 -0.1944020744E+06 + Total: -0.5832065824E+06 + + Hessian matrix: + -0.1944027449E+06 0.7376684737E-01 -0.2463423432E+00 + 0.7376684737E-01 -0.1944017632E+06 -0.6788120400E+00 + -0.2463423432E+00 -0.6788120400E+00 -0.1944020744E+06 + Eigenvalues of Hessian: -0.1944028600E+06 -0.1944025291E+06 -0.1944011933E+06 + Eigenvectors(columns) of Hessian: + -0.8526055836E+00 -0.5045029443E+00 0.1361634975E+00 + -0.2323280876E+00 0.5993758943E+00 0.7660105724E+00 + -0.4680677072E+00 0.6214702862E+00 -0.6282414384E+00 + Determinant of Hessian: -0.7346889146E+16 + Ellipticity of electron density: 0.000002 + eta index: -1.000009 + + ---------------- CP 175, Type (3,-3) ---------------- + Corresponding nucleus: 51(N ) + Position (Bohr): -1.578672799493 3.330854865566 -3.411697848508 + Position (Angstrom): -0.835397668964 1.762612487683 -1.805392751917 + Density of all electrons: 0.1838811347E+03 + Density of Alpha electrons: 0.9194056736E+02 + Density of Beta electrons: 0.9194056736E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802508232E+02 + G(r) in X,Y,Z: 0.6434988022E+01 0.5653877063E+01 0.5936217230E+01 + Hamiltonian kinetic energy K(r): 0.1457055759E+06 + Potential energy density V(r): -0.1457236010E+06 + Energy density E(r) or H(r): -0.1457055759E+06 + Laplacian of electron density: -0.5827502032E+06 + Electron localization function (ELF): 0.9999988853E+00 + Localized orbital locator (LOL): 0.9989453175E+00 + Local information entropy: 0.2705659820E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1838811347E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930981685E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1548460432E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9233029142E+04 + Wavefunction value for orbital 1 : 0.1584995897E-04 + Average local ionization energy (ALIE): 0.1321453742E+02 + Delta-g (under promolecular approximation): 0.8087321132E-01 + Delta-g (under Hirshfeld partition): 0.1022736601E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2533536885E+06 + ESP from electrons: -0.5626286821E+02 + Total ESP: 0.2532974256E+06 a.u. ( 0.6892573E+07 eV, 0.1589467E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1301148078E-10 0.1460520593E-10 -0.3636579926E-10 + Norm of gradient is: 0.4129263891E-10 + + Components of Laplacian in x/y/z are: + -0.1942482891E+06 -0.1942516082E+06 -0.1942503059E+06 + Total: -0.5827502032E+06 + + Hessian matrix: + -0.1942482891E+06 -0.1804830856E-01 -0.3110773373E+00 + -0.1804830856E-01 -0.1942516082E+06 -0.9962929027E-02 + -0.3110773373E+00 -0.9962929027E-02 -0.1942503059E+06 + Eigenvalues of Hessian: -0.1942516084E+06 -0.1942503527E+06 -0.1942482421E+06 + Eigenvectors(columns) of Hessian: + 0.6294835356E-02 0.1489685373E+00 0.9888219000E+00 + 0.9999383026E+00 -0.9988139558E-02 -0.4860863661E-02 + 0.9152375385E-02 0.9887914906E+00 -0.1490222201E+00 + Determinant of Hessian: -0.7329655057E+16 + Ellipticity of electron density: 0.000006 + eta index: -1.000017 + + ---------------- CP 176, Type (3,-3) ---------------- + Corresponding nucleus: 52(N ) + Position (Bohr): -1.368161265770 5.307862734802 -2.494626810937 + Position (Angstrom): -0.723999762686 2.808799997859 -1.320099658056 + Density of all electrons: 0.1831161048E+03 + Density of Alpha electrons: 0.9155805242E+02 + Density of Beta electrons: 0.9155805242E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1948259000E+02 + G(r) in X,Y,Z: 0.6337121232E+01 0.6574416022E+01 0.6571052748E+01 + Hamiltonian kinetic energy K(r): 0.1449998550E+06 + Potential energy density V(r): -0.1450193376E+06 + Energy density E(r) or H(r): -0.1449998550E+06 + Laplacian of electron density: -0.5799214897E+06 + Electron localization function (ELF): 0.9999986795E+00 + Localized orbital locator (LOL): 0.9988521942E+00 + Local information entropy: 0.2722063767E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831161048E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931821298E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3278064363E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7662931271E+04 + Wavefunction value for orbital 1 : 0.2334055477E-04 + Average local ionization energy (ALIE): 0.1338311063E+02 + Delta-g (under promolecular approximation): 0.8212424721E-01 + Delta-g (under Hirshfeld partition): 0.1066470478E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8738312182E+07 + ESP from electrons: -0.5546532319E+02 + Total ESP: 0.8738256716E+07 a.u. ( 0.2377801E+09 eV, 0.5483343E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1849959075E-10 0.8110601080E-10 -0.2906969110E-10 + Norm of gradient is: 0.8812188596E-10 + + Components of Laplacian in x/y/z are: + -0.1933070196E+06 -0.1933079411E+06 -0.1933065289E+06 + Total: -0.5799214897E+06 + + Hessian matrix: + -0.1933070196E+06 -0.2718674062E+00 0.1751871514E+00 + -0.2718674062E+00 -0.1933079411E+06 -0.9649131427E+00 + 0.1751871514E+00 -0.9649131427E+00 -0.1933065289E+06 + Eigenvalues of Hessian: -0.1933084497E+06 -0.1933070753E+06 -0.1933059647E+06 + Eigenvectors(columns) of Hessian: + -0.1159443566E+00 -0.9590772681E+00 0.2583170531E+00 + -0.8917610543E+00 -0.1401289479E-01 -0.4522895763E+00 + -0.4374004210E+00 0.2827975116E+00 0.8536430397E+00 + Determinant of Hessian: -0.7223436225E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000013 + + ---------------- CP 177, Type (3,-3) ---------------- + Corresponding nucleus: 53(N ) + Position (Bohr): -1.157836521880 7.265781020384 -1.554497084918 + Position (Angstrom): -0.612700701330 3.844885735399 -0.822604431754 + Density of all electrons: 0.1841038962E+03 + Density of Alpha electrons: 0.9205194810E+02 + Density of Beta electrons: 0.9205194810E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1769285995E+02 + G(r) in X,Y,Z: 0.6383788538E+01 0.5876096241E+01 0.5432975167E+01 + Hamiltonian kinetic energy K(r): 0.1459062169E+06 + Potential energy density V(r): -0.1459239097E+06 + Energy density E(r) or H(r): -0.1459062169E+06 + Laplacian of electron density: -0.5835540961E+06 + Electron localization function (ELF): 0.9999989303E+00 + Localized orbital locator (LOL): 0.9989668210E+00 + Local information entropy: 0.2700861618E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1841038962E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930962822E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3387761901E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6175331138E+04 + Wavefunction value for orbital 1 : 0.6918297030E-05 + Average local ionization energy (ALIE): 0.1321397090E+02 + Delta-g (under promolecular approximation): 0.8231134819E-01 + Delta-g (under Hirshfeld partition): 0.1031913173E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2474759369E+06 + ESP from electrons: -0.5146356740E+02 + Total ESP: 0.2474244733E+06 a.u. ( 0.6732762E+07 eV, 0.1552613E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287625562E-10 -0.3180533614E-10 0.1030997510E-10 + Norm of gradient is: 0.3582838194E-10 + + Components of Laplacian in x/y/z are: + -0.1945160377E+06 -0.1945180676E+06 -0.1945199908E+06 + Total: -0.5835540961E+06 + + Hessian matrix: + -0.1945160377E+06 -0.4040190513E-01 -0.1129348010E+01 + -0.4040190513E-01 -0.1945180676E+06 -0.3201652736E+00 + -0.1129348010E+01 -0.3201652736E+00 -0.1945199908E+06 + Eigenvalues of Hessian: -0.1945203358E+06 -0.1945180233E+06 -0.1945157370E+06 + Eigenvectors(columns) of Hessian: + 0.2528640663E+00 0.5389093841E-01 0.9659997571E+00 + 0.1396425188E+00 -0.9900258093E+00 0.1867789784E-01 + 0.9573712607E+00 0.1301716700E+00 -0.2578674183E+00 + Determinant of Hessian: -0.7360030282E+16 + Ellipticity of electron density: 0.000012 + eta index: -1.000024 + + ---------------- CP 178, Type (3,-3) ---------------- + Corresponding nucleus: 54(O ) + Position (Bohr): 1.773502027580 -0.558208653896 4.002065444445 + Position (Angstrom): 0.938496856486 -0.295391298570 2.117801829743 + Density of all electrons: 0.2784567581E+03 + Density of Alpha electrons: 0.1392283790E+03 + Density of Beta electrons: 0.1392283790E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5105221913E+02 + G(r) in X,Y,Z: 0.1689737477E+02 0.1638318261E+02 0.1777166175E+02 + Hamiltonian kinetic energy K(r): 0.2902455444E+06 + Potential energy density V(r): -0.2902965966E+06 + Energy density E(r) or H(r): -0.2902455444E+06 + Laplacian of electron density: -0.1160777969E+07 + Electron localization function (ELF): 0.9999977577E+00 + Localized orbital locator (LOL): 0.9985047978E+00 + Local information entropy: -0.8940796895E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2784567581E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923203579E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3371433609E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2093235152E+05 + Wavefunction value for orbital 1 : 0.2330947330E-03 + Average local ionization energy (ALIE): 0.1763360593E+02 + Delta-g (under promolecular approximation): 0.5053689087E-01 + Delta-g (under Hirshfeld partition): 0.7682589047E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4488814482E+06 + ESP from electrons: -0.5907560805E+02 + Total ESP: 0.4488223726E+06 a.u. ( 0.1221308E+08 eV, 0.2816405E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1116962078E-10 0.1101341240E-12 -0.6181477552E-10 + Norm of gradient is: 0.6281591383E-10 + + Components of Laplacian in x/y/z are: + -0.3869266273E+06 -0.3869282084E+06 -0.3869231330E+06 + Total: -0.1160777969E+07 + + Hessian matrix: + -0.3869266273E+06 -0.5533222705E+01 0.1018846715E+02 + -0.5533222705E+01 -0.3869282084E+06 0.1198217633E+01 + 0.1018846715E+02 0.1198217633E+01 -0.3869231330E+06 + Eigenvalues of Hessian: -0.3869378863E+06 -0.3869260788E+06 -0.3869140036E+06 + Eigenvectors(columns) of Hessian: + 0.7079779168E+00 -0.2325269330E+00 -0.6668571772E+00 + 0.4700374925E+00 0.8598766533E+00 0.1991906039E+00 + -0.5270977375E+00 0.4544704242E+00 -0.7180700583E+00 + Determinant of Hessian: -0.5792735591E+17 + Ellipticity of electron density: 0.000031 + eta index: -1.000062 + + ---------------- CP 179, Type (3,-3) ---------------- + Corresponding nucleus: 55(H ) + Position (Bohr): 0.434440487854 -0.230081065370 5.060222956727 + Position (Angstrom): 0.229896005666 -0.121753656454 2.677754670788 + Density of all electrons: 0.3545360445E+00 + Density of Alpha electrons: 0.1772680222E+00 + Density of Beta electrons: 0.1772680222E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3831963101E-01 + G(r) in X,Y,Z: 0.1373023435E-01 0.1096370446E-01 0.1362569221E-01 + Hamiltonian kinetic energy K(r): 0.2486499806E+01 + Potential energy density V(r): -0.2524819437E+01 + Energy density E(r) or H(r): -0.2486499806E+01 + Laplacian of electron density: -0.9792720698E+01 + Electron localization function (ELF): 0.9943815416E+00 + Localized orbital locator (LOL): 0.9301043101E+00 + Local information entropy: 0.8551699864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3545360445E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2697080779E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5895316602E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1532794599E+00 + Wavefunction value for orbital 1 : -0.5065035518E-04 + Average local ionization energy (ALIE): 0.5766152881E+00 + Delta-g (under promolecular approximation): 0.2588505928E+00 + Delta-g (under Hirshfeld partition): 0.4482185567E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5408618004E+02 + ESP from electrons: -0.4061254134E+02 + Total ESP: 0.1347363870E+02 a.u. ( 0.3666364E+03 eV, 0.8454843E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2081668171E-15 0.1006139616E-15 -0.1122366089E-14 + Norm of gradient is: 0.1145932908E-14 + + Components of Laplacian in x/y/z are: + -0.2858513397E+01 -0.3740649302E+01 -0.3193558000E+01 + Total: -0.9792720698E+01 + + Hessian matrix: + -0.2858513397E+01 -0.2003265769E+00 -0.7228644560E+00 + -0.2003265769E+00 -0.3740649302E+01 0.1565812063E+00 + -0.7228644560E+00 0.1565812063E+00 -0.3193558000E+01 + Eigenvalues of Hessian: -0.3784011067E+01 -0.3767799683E+01 -0.2240909948E+01 + Eigenvectors(columns) of Hessian: + -0.2083004603E+00 0.6005288398E+00 -0.7719948386E+00 + -0.9780551839E+00 -0.1243791730E+00 0.1671462788E+00 + 0.4356081363E-02 0.7898702006E+00 0.6132585839E+00 + Determinant of Hessian: -0.3194953986E+02 + Ellipticity of electron density: 0.004303 + eta index: -1.688605 + + ---------------- CP 180, Type (3,-1) ---------------- + Position (Bohr): 0.560365132111 0.486248497503 -0.302295009507 + Position (Angstrom): 0.296532457698 0.257311623714 -0.159967630001 + Density of all electrons: 0.1382719404E+02 + Density of Alpha electrons: 0.6913597020E+01 + Density of Beta electrons: 0.6913597020E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1871605625E+03 + G(r) in X,Y,Z: 0.8383599119E+02 0.6298780164E+02 0.4033676966E+02 + Hamiltonian kinetic energy K(r): 0.3038341967E+03 + Potential energy density V(r): -0.4909947592E+03 + Energy density E(r) or H(r): -0.3038341967E+03 + Laplacian of electron density: -0.4666945371E+03 + Electron localization function (ELF): 0.5989296766E+00 + Localized orbital locator (LOL): 0.5499586825E+00 + Local information entropy: 0.1499831544E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1382719404E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652955733E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5787897469E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4635677344E+02 + Wavefunction value for orbital 1 : 0.5704263685E-05 + Average local ionization energy (ALIE): 0.6254254482E+01 + Delta-g (under promolecular approximation): 0.2052465674E-02 + Delta-g (under Hirshfeld partition): 0.4050566482E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777164183E+03 + ESP from electrons: -0.8012331730E+02 + Total ESP: 0.9759310100E+02 a.u. ( 0.2655643E+04 eV, 0.6124065E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2842170943E-13 0.1776356839E-14 0.1953992523E-13 + Norm of gradient is: 0.3453632419E-13 + + Components of Laplacian in x/y/z are: + 0.8156665577E+01 -0.1574261907E+03 -0.3174250119E+03 + Total: -0.4666945371E+03 + + Hessian matrix: + 0.8156665577E+01 0.4604748819E+02 -0.2900632976E+03 + 0.4604748819E+02 -0.1574261907E+03 -0.2275403236E+03 + -0.2900632976E+03 -0.2275403236E+03 -0.3174250119E+03 + Eigenvalues of Hessian: -0.5667007176E+03 -0.1443178130E+03 0.2443239935E+03 + Eigenvectors(columns) of Hessian: + 0.3829900063E+00 0.5491595710E+00 0.7427936595E+00 + 0.4155741350E+00 -0.8205676912E+00 0.3923860375E+00 + 0.8249950263E+00 0.1584059016E+00 -0.5424857389E+00 + Determinant of Hessian: 0.1998203981E+08 + Ellipticity of electron density: 2.926755 + eta index: 2.319464 + + ---------------- CP 181, Type (3,-3) ---------------- + Corresponding nucleus: 56(H ) + Position (Bohr): 2.449718811725 1.011446557901 3.619578950612 + Position (Angstrom): 1.296335368286 0.535234468488 1.915398693728 + Density of all electrons: 0.3607457621E+00 + Density of Alpha electrons: 0.1803728811E+00 + Density of Beta electrons: 0.1803728811E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3803605343E-01 + G(r) in X,Y,Z: 0.1158433865E-01 0.1304221835E-01 0.1340949643E-01 + Hamiltonian kinetic energy K(r): 0.2598104594E+01 + Potential energy density V(r): -0.2636140648E+01 + Energy density E(r) or H(r): -0.2598104594E+01 + Laplacian of electron density: -0.1024027416E+02 + Electron localization function (ELF): 0.9947736056E+00 + Localized orbital locator (LOL): 0.9324318690E+00 + Local information entropy: 0.8678788470E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3607457621E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2719088218E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2321300127E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1816470714E+00 + Wavefunction value for orbital 1 : -0.5481928818E-04 + Average local ionization energy (ALIE): 0.5815066499E+00 + Delta-g (under promolecular approximation): 0.2501105803E+00 + Delta-g (under Hirshfeld partition): 0.4406367777E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5711451376E+02 + ESP from electrons: -0.4212561332E+02 + Total ESP: 0.1498890045E+02 a.u. ( 0.4078687E+03 eV, 0.9405685E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-15 -0.1318389842E-15 0.3122502257E-15 + Norm of gradient is: 0.4051981340E-15 + + Components of Laplacian in x/y/z are: + -0.3668081674E+01 -0.2750875376E+01 -0.3821317113E+01 + Total: -0.1024027416E+02 + + Hessian matrix: + -0.3668081674E+01 0.5203990235E+00 -0.1241552730E+00 + 0.5203990235E+00 -0.2750875376E+01 -0.2982565720E+00 + -0.1241552730E+00 -0.2982565720E+00 -0.3821317113E+01 + Eigenvalues of Hessian: -0.3909849436E+01 -0.3890096861E+01 -0.2440327865E+01 + Eigenvectors(columns) of Hessian: + 0.6857430994E+00 0.6084498207E+00 -0.3994311171E+00 + -0.4542592466E+00 -0.7100630942E-01 -0.8880352701E+00 + -0.5686870304E+00 0.7904093368E+00 0.2277018705E+00 + Determinant of Hessian: -0.3711663770E+02 + Ellipticity of electron density: 0.005078 + eta index: -1.602182 + diff --git a/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt b/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt new file mode 100644 index 00000000000..aef40074181 --- /dev/null +++ b/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt @@ -0,0 +1,9841 @@ + ---------------- CP 1, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 15(H ) + Position (Bohr): 3.328238185574 -8.824659086690 1.198451115043 + Position (Angstrom): 1.761227800263 -4.669808482665 0.634193018462 + Density of all electrons: 0.2856727326E+00 + Density of Alpha electrons: 0.1428363663E+00 + Density of Beta electrons: 0.1428363663E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3874431741E-01 + G(r) in X,Y,Z: 0.1761861206E-01 0.9368014774E-02 0.1175769058E-01 + Hamiltonian kinetic energy K(r): 0.3128819912E+00 + Potential energy density V(r): -0.3516263086E+00 + Energy density E(r) or H(r): -0.3128819912E+00 + Laplacian of electron density: -0.1096550695E+01 + Electron localization function (ELF): 0.9882739682E+00 + Localized orbital locator (LOL): 0.9017952038E+00 + Local information entropy: 0.7114192190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2856727326E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1838794014E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2097327938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9178322468E-02 + Wavefunction value for orbital 1 : -0.5419773609E-05 + Average local ionization energy (ALIE): 0.4777745774E+00 + Delta-g (under promolecular approximation): 0.2958201645E+00 + Delta-g (under Hirshfeld partition): 0.5207619059E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3674556466E+02 + ESP from electrons: -0.3297844873E+02 + Total ESP: 0.3767115928E+01 a.u. ( 0.1025084E+03 eV, 0.2363903E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9367506770E-16 -0.1084202172E-15 -0.4224051664E-15 + Norm of gradient is: 0.4460449377E-15 + + Components of Laplacian in x/y/z are: + -0.6769205638E+00 -0.1328926626E+00 -0.2867374688E+00 + Total: -0.1096550695E+01 + + Hessian matrix: + -0.6769205638E+00 0.1660558986E+00 -0.1387591286E+00 + 0.1660558986E+00 -0.1328926626E+00 -0.5095870019E+00 + -0.1387591286E+00 -0.5095870019E+00 -0.2867374688E+00 + Eigenvalues of Hessian: -0.7271575214E+00 -0.7204818544E+00 0.3510886805E+00 + Eigenvectors(columns) of Hessian: + 0.5333089970E+00 -0.8204619590E+00 -0.2059701135E+00 + -0.6315831616E+00 -0.2242180567E+00 -0.7421785318E+00 + -0.5627470335E+00 -0.5258977438E+00 0.6377674649E+00 + Determinant of Hessian: 0.1839366937E+00 + Ellipticity of electron density: 0.009266 + eta index: 2.071151 + + ---------------- CP 2, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 42(H ) + Position (Bohr): -5.133590271087 -7.675891380021 1.301510937359 + Position (Angstrom): -2.716578981573 -4.061906791674 0.688729927791 + Density of all electrons: 0.2747460169E+00 + Density of Alpha electrons: 0.1373730084E+00 + Density of Beta electrons: 0.1373730084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4785295584E-01 + G(r) in X,Y,Z: 0.1176714276E-01 0.1461981337E-01 0.2146599972E-01 + Hamiltonian kinetic energy K(r): 0.2932233236E+00 + Potential energy density V(r): -0.3410762794E+00 + Energy density E(r) or H(r): -0.2932233236E+00 + Laplacian of electron density: -0.9814814710E+00 + Electron localization function (ELF): 0.9798056242E+00 + Localized orbital locator (LOL): 0.8744821592E+00 + Local information entropy: 0.6880903546E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2747460169E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1842984939E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8573500542E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8375196898E-02 + Wavefunction value for orbital 1 : 0.3141401178E-05 + Average local ionization energy (ALIE): 0.4131608377E+00 + Delta-g (under promolecular approximation): 0.2749058296E+00 + Delta-g (under Hirshfeld partition): 0.4836348583E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3551694678E+02 + ESP from electrons: -0.3186441226E+02 + Total ESP: 0.3652534524E+01 a.u. ( 0.9939052E+02 eV, 0.2292002E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1032160468E-15 0.5898059818E-16 -0.4857225733E-16 + Norm of gradient is: 0.1284193423E-15 + + Components of Laplacian in x/y/z are: + -0.1531452517E+00 -0.2452667235E+00 -0.5830694958E+00 + Total: -0.9814814710E+00 + + Hessian matrix: + -0.1531452517E+00 0.4640493309E+00 0.2005985304E+00 + 0.4640493309E+00 -0.2452667235E+00 0.1810784528E+00 + 0.2005985304E+00 0.1810784528E+00 -0.5830694958E+00 + Eigenvalues of Hessian: -0.6655817849E+00 -0.6616490432E+00 0.3457493571E+00 + Eigenvectors(columns) of Hessian: + 0.6896641888E+00 -0.1331810111E+00 -0.7117767381E+00 + -0.7166234036E+00 -0.2666865079E+00 -0.6444603975E+00 + -0.1039913653E+00 0.9545371259E+00 -0.2793647637E+00 + Determinant of Hessian: 0.1522616382E+00 + Ellipticity of electron density: 0.005944 + eta index: 1.925041 + + ---------------- CP 3, Type (3,-1) ---------------- + Connected atoms: 38(N ) -- 43(H ) + Position (Bohr): -4.004109097907 -6.372830301301 5.557495690436 + Position (Angstrom): -2.118883284582 -3.372356564400 2.940900069070 + Density of all electrons: 0.1033480214E-01 + Density of Alpha electrons: 0.5167401070E-02 + Density of Beta electrons: 0.5167401070E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6446373131E-02 + G(r) in X,Y,Z: 0.2888321020E-03 0.6494549893E-03 0.5508086040E-02 + Hamiltonian kinetic energy K(r): -0.5408670136E-03 + Potential energy density V(r): -0.5905506118E-02 + Energy density E(r) or H(r): 0.5408670136E-03 + Laplacian of electron density: 0.2794896058E-01 + Electron localization function (ELF): 0.4539328770E-01 + Localized orbital locator (LOL): 0.1792528747E+00 + Local information entropy: 0.3816627114E-03 + Reduced density gradient (RDG): 0.5330204094E-15 + Reduced density gradient with promolecular approximation: 0.1555286893E+00 + Sign(lambda2)*rho: -0.1033480214E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1518600925E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5524034934E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2377241639E-03 + Wavefunction value for orbital 1 : 0.5483321629E-05 + Average local ionization energy (ALIE): 0.3250503679E+00 + Delta-g (under promolecular approximation): 0.2279173631E-01 + Delta-g (under Hirshfeld partition): 0.2090236623E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3339826278E+02 + ESP from electrons: -0.3065966155E+02 + Total ESP: 0.2738601225E+01 a.u. ( 0.7452113E+02 eV, 0.1718500E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1138412281E-17 -0.7264154556E-17 0.2168404345E-17 + Norm of gradient is: 0.7665892077E-17 + + Components of Laplacian in x/y/z are: + -0.9186751224E-02 -0.4979927554E-02 0.4211563936E-01 + Total: 0.2794896058E-01 + + Hessian matrix: + -0.9186751224E-02 0.8064533909E-03 0.2886359508E-02 + 0.8064533909E-03 -0.4979927554E-02 0.1131038464E-01 + 0.2886359508E-02 0.1131038464E-01 0.4211563936E-01 + Eigenvalues of Hessian: -0.9364214254E-02 -0.7543704724E-02 0.4485687956E-01 + Eigenvectors(columns) of Hessian: + 0.9952659642E+00 0.7991972099E-01 0.5530369449E-01 + -0.9028929713E-01 0.9708955246E+00 0.2218326469E+00 + -0.3596530622E-01 -0.2257758149E+00 0.9735151659E+00 + Determinant of Hessian: 0.3168728876E-05 + Ellipticity of electron density: 0.241328 + eta index: 0.208758 + + ---------------- CP 4, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 16(H ) + Position (Bohr): 5.596657450891 -9.444661194561 -2.020732567974 + Position (Angstrom): 2.961623580242 -4.997899468861 -1.069325624301 + Density of all electrons: 0.2843463277E+00 + Density of Alpha electrons: 0.1421731638E+00 + Density of Beta electrons: 0.1421731638E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3865975623E-01 + G(r) in X,Y,Z: 0.1574811438E-01 0.5084065755E-02 0.1782757610E-01 + Hamiltonian kinetic energy K(r): 0.3092372277E+00 + Potential energy density V(r): -0.3478969839E+00 + Energy density E(r) or H(r): -0.3092372277E+00 + Laplacian of electron density: -0.1082309886E+01 + Electron localization function (ELF): 0.9881441171E+00 + Localized orbital locator (LOL): 0.9013006755E+00 + Local information entropy: 0.7085954978E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843463277E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833394949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7233597466E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7715597534E-02 + Wavefunction value for orbital 1 : -0.1816217042E-05 + Average local ionization energy (ALIE): 0.4827899356E+00 + Delta-g (under promolecular approximation): 0.2912531567E+00 + Delta-g (under Hirshfeld partition): 0.5159919737E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3436292615E+02 + ESP from electrons: -0.3094810562E+02 + Total ESP: 0.3414820523E+01 a.u. ( 0.9292199E+02 eV, 0.2142834E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2558717127E-15 -0.5225854471E-16 -0.2602085214E-16 + Norm of gradient is: 0.2624468967E-15 + + Components of Laplacian in x/y/z are: + -0.5730281042E+00 0.1716102372E+00 -0.6808920188E+00 + Total: -0.1082309886E+01 + + Hessian matrix: + -0.5730281042E+00 -0.3604666487E+00 -0.7458787382E-01 + -0.3604666487E+00 0.1716102372E+00 0.1861749501E+00 + -0.7458787382E-01 0.1861749501E+00 -0.6808920188E+00 + Eigenvalues of Hessian: -0.7200966222E+00 -0.7185115950E+00 0.3562983315E+00 + Eigenvectors(columns) of Hessian: + -0.4178614949E+00 -0.8305280626E+00 -0.3682592949E+00 + -0.3444402953E+00 -0.2302589542E+00 0.9101327908E+00 + 0.8406858236E+00 -0.5071527888E+00 0.1898509803E+00 + Determinant of Hessian: 0.1843479631E+00 + Ellipticity of electron density: 0.002206 + eta index: 2.021050 + + ---------------- CP 5, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 43(H ) + Position (Bohr): -4.154466897405 -6.859802310655 2.972489809519 + Position (Angstrom): -2.198449205558 -3.630051054099 1.572973866839 + Density of all electrons: 0.2786882076E+00 + Density of Alpha electrons: 0.1393441038E+00 + Density of Beta electrons: 0.1393441038E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4248126587E-01 + G(r) in X,Y,Z: 0.1993891841E-01 0.1962342041E-01 0.2918927049E-02 + Hamiltonian kinetic energy K(r): 0.3012339707E+00 + Potential energy density V(r): -0.3437152366E+00 + Energy density E(r) or H(r): -0.3012339707E+00 + Laplacian of electron density: -0.1035010819E+01 + Electron localization function (ELF): 0.9847457462E+00 + Localized orbital locator (LOL): 0.8893381038E+00 + Local information entropy: 0.6965248843E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2786882076E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1810536369E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2188576961E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9629891484E-02 + Wavefunction value for orbital 1 : 0.3789989636E-05 + Average local ionization energy (ALIE): 0.3970339861E+00 + Delta-g (under promolecular approximation): 0.2921669923E+00 + Delta-g (under Hirshfeld partition): 0.5096681957E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781201553E+02 + ESP from electrons: -0.3397879428E+02 + Total ESP: 0.3833221253E+01 a.u. ( 0.1043073E+03 eV, 0.2405385E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.1561251128E-15 0.2255140519E-16 + Norm of gradient is: 0.1615157050E-15 + + Components of Laplacian in x/y/z are: + -0.6842658758E+00 -0.6857154246E+00 0.3349704811E+00 + Total: -0.1035010819E+01 + + Hessian matrix: + -0.6842658758E+00 0.6402734790E-03 0.5457934091E-01 + 0.6402734790E-03 -0.6857154246E+00 -0.6451668362E-02 + 0.5457934091E-01 -0.6451668362E-02 0.3349704811E+00 + Eigenvalues of Hessian: -0.6876821362E+00 -0.6852536324E+00 0.3379249493E+00 + Eigenvectors(columns) of Hessian: + 0.8892694766E+00 -0.4542658488E+00 0.5331356793E-01 + -0.4546062323E+00 -0.8906705244E+00 -0.6260236727E-02 + -0.5032863526E-01 0.1866964281E-01 0.9985581971E+00 + Determinant of Hessian: 0.1592426318E+00 + Ellipticity of electron density: 0.003544 + eta index: 2.035014 + + ---------------- CP 6, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 44(H ) + Position (Bohr): -3.108630797896 -7.257157771279 1.196138214850 + Position (Angstrom): -1.645016575358 -3.840322508489 0.632969084389 + Density of all electrons: 0.2751834997E+00 + Density of Alpha electrons: 0.1375917498E+00 + Density of Beta electrons: 0.1375917498E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4906718817E-01 + G(r) in X,Y,Z: 0.7473835394E-02 0.2095785791E-01 0.2063549487E-01 + Hamiltonian kinetic energy K(r): 0.2930226783E+00 + Potential energy density V(r): -0.3420898665E+00 + Energy density E(r) or H(r): -0.2930226783E+00 + Laplacian of electron density: -0.9758219606E+00 + Electron localization function (ELF): 0.9788998378E+00 + Localized orbital locator (LOL): 0.8720021119E+00 + Local information entropy: 0.6890273782E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2751834997E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1847151657E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2462258604E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9724880742E-02 + Wavefunction value for orbital 1 : -0.7234678055E-05 + Average local ionization energy (ALIE): 0.4113467804E+00 + Delta-g (under promolecular approximation): 0.2720142412E+00 + Delta-g (under Hirshfeld partition): 0.4811617082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3909728878E+02 + ESP from electrons: -0.3499356871E+02 + Total ESP: 0.4103720066E+01 a.u. ( 0.1116679E+03 eV, 0.2575125E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1257674520E-15 0.2185751580E-15 -0.2255140519E-16 + Norm of gradient is: 0.2531819850E-15 + + Components of Laplacian in x/y/z are: + 0.1141523393E+00 -0.5606734805E+00 -0.5293008193E+00 + Total: -0.9758219606E+00 + + Hessian matrix: + 0.1141523393E+00 -0.2825601813E+00 -0.3202887443E+00 + -0.2825601813E+00 -0.5606734805E+00 0.1166893377E+00 + -0.3202887443E+00 0.1166893377E+00 -0.5293008193E+00 + Eigenvalues of Hessian: -0.6633962489E+00 -0.6615486079E+00 0.3491228962E+00 + Eigenvectors(columns) of Hessian: + 0.2908469209E+00 0.3843734736E+00 0.8761649967E+00 + 0.9478765140E+00 0.8808412235E-02 -0.3185161317E+00 + -0.1301467744E+00 0.9231356589E+00 -0.3617766886E+00 + Determinant of Hessian: 0.1532191692E+00 + Ellipticity of electron density: 0.002793 + eta index: 1.900180 + + ---------------- CP 7, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 5(C ) + Position (Bohr): 4.352958892082 -8.072837928737 -0.692906387601 + Position (Angstrom): 2.303486645687 -4.271961859201 -0.366670269608 + Density of all electrons: 0.2983308943E+00 + Density of Alpha electrons: 0.1491654471E+00 + Density of Beta electrons: 0.1491654471E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9373770798E-01 + G(r) in X,Y,Z: 0.3730162332E-01 0.3660113126E-01 0.1983495340E-01 + Hamiltonian kinetic energy K(r): 0.2752462400E+00 + Potential energy density V(r): -0.3689839480E+00 + Energy density E(r) or H(r): -0.2752462400E+00 + Laplacian of electron density: -0.7260341281E+00 + Electron localization function (ELF): 0.9433176310E+00 + Localized orbital locator (LOL): 0.8031463826E+00 + Local information entropy: 0.7382557803E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2983308943E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2134780083E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2136190663E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6281514186E-02 + Wavefunction value for orbital 1 : 0.1533466116E-05 + Average local ionization energy (ALIE): 0.5419385980E+00 + Delta-g (under promolecular approximation): 0.3825454602E+00 + Delta-g (under Hirshfeld partition): 0.5414985050E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061079464E+02 + ESP from electrons: -0.3669990752E+02 + Total ESP: 0.3910887121E+01 a.u. ( 0.1064207E+03 eV, 0.2454121E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.6938893904E-17 0.2541369892E-15 + Norm of gradient is: 0.2542317005E-15 + + Components of Laplacian in x/y/z are: + -0.2193313769E+00 -0.5606305249E+00 0.5392777369E-01 + Total: -0.7260341281E+00 + + Hessian matrix: + -0.2193313769E+00 -0.6577344523E-01 -0.3987251049E+00 + -0.6577344523E-01 -0.5606305249E+00 0.1258253460E+00 + -0.3987251049E+00 0.1258253460E+00 0.5392777369E-01 + Eigenvalues of Hessian: -0.5866657186E+00 -0.4996332408E+00 0.3602648313E+00 + Eigenvectors(columns) of Hessian: + 0.1013152100E+00 -0.8140794004E+00 -0.5718478451E+00 + -0.9623846519E+00 -0.2258534832E+00 0.1510165087E+00 + 0.2520932565E+00 -0.5350373201E+00 0.8063399135E+00 + Determinant of Hessian: 0.1055999967E+00 + Ellipticity of electron density: 0.174193 + eta index: 1.628429 + + ---------------- CP 8, Type (3,-1) ---------------- + Connected atoms: 37(C ) -- 38(N ) + Position (Bohr): -3.749444125887 -4.494626063602 8.038039154076 + Position (Angstrom): -1.984120384973 -2.378453684389 4.253547140683 + Density of all electrons: 0.4634953507E+00 + Density of Alpha electrons: 0.2317476754E+00 + Density of Beta electrons: 0.2317476754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9182356024E+00 + G(r) in X,Y,Z: 0.2263289937E+00 0.4533642282E+00 0.2385423806E+00 + Hamiltonian kinetic energy K(r): 0.8623755705E+00 + Potential energy density V(r): -0.1780611173E+01 + Energy density E(r) or H(r): -0.8623755705E+00 + Laplacian of electron density: 0.2234401278E+00 + Electron localization function (ELF): 0.4296861306E+00 + Localized orbital locator (LOL): 0.4646702167E+00 + Local information entropy: 0.1072984984E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.4634953507E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4172421438E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2776408300E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1788211528E-02 + Wavefunction value for orbital 1 : 0.2093866034E-03 + Average local ionization energy (ALIE): 0.1192485092E+01 + Delta-g (under promolecular approximation): 0.4947196530E+00 + Delta-g (under Hirshfeld partition): 0.7351368548E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4078026939E+02 + ESP from electrons: -0.3580836900E+02 + Total ESP: 0.4971900390E+01 a.u. ( 0.1352923E+03 eV, 0.3119917E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.7771561172E-15 -0.2983724379E-15 + Norm of gradient is: 0.8343136282E-15 + + Components of Laplacian in x/y/z are: + -0.9384778646E+00 0.1982050878E+01 -0.8201328859E+00 + Total: 0.2234401278E+00 + + Hessian matrix: + -0.9384778646E+00 0.2195325954E+00 -0.4047600916E-01 + 0.2195325954E+00 0.1982050878E+01 -0.5882354085E+00 + -0.4047600916E-01 -0.5882354085E+00 -0.8201328859E+00 + Eigenvalues of Hessian: -0.9555714521E+00 -0.9378188173E+00 0.2116830397E+01 + Eigenvectors(columns) of Hessian: + -0.9749652544E+00 0.2100813490E+00 -0.7285999954E-01 + 0.1113954229E+00 0.1778811160E+00 -0.9777266327E+00 + 0.1924417119E+00 0.9613657657E+00 0.1968300082E+00 + Determinant of Hessian: 0.1897003676E+01 + Ellipticity of electron density: 0.018930 + eta index: 0.451416 + + ---------------- CP 9, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 44(H ) + Position (Bohr): -0.343963519486 -6.502020584386 1.108261991557 + Position (Angstrom): -0.182017655894 -3.440721118079 0.586466989642 + Density of all electrons: 0.4870920175E-02 + Density of Alpha electrons: 0.2435460087E-02 + Density of Beta electrons: 0.2435460087E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3541067351E-02 + G(r) in X,Y,Z: 0.2681226956E-02 0.6200809137E-03 0.2397594812E-03 + Hamiltonian kinetic energy K(r): -0.1362935330E-02 + Potential energy density V(r): -0.2178132021E-02 + Energy density E(r) or H(r): 0.1362935330E-02 + Laplacian of electron density: 0.1961601073E-01 + Electron localization function (ELF): 0.1264530362E-01 + Localized orbital locator (LOL): 0.1019217630E+00 + Local information entropy: 0.1931579857E-03 + Reduced density gradient (RDG): 0.1458027792E-14 + Reduced density gradient with promolecular approximation: 0.1344202296E+00 + Sign(lambda2)*rho: -0.4870920175E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1084276487E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2354395476E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2363436410E-03 + Wavefunction value for orbital 1 : -0.6795098499E-05 + Average local ionization energy (ALIE): 0.3943938110E+00 + Delta-g (under promolecular approximation): 0.1526062390E-01 + Delta-g (under Hirshfeld partition): 0.9378151869E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3987198026E+02 + ESP from electrons: -0.3588656125E+02 + Total ESP: 0.3985419013E+01 a.u. ( 0.1084488E+03 eV, 0.2500890E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-17 -0.1734723476E-17 -0.2236166981E-17 + Norm of gradient is: 0.7094188110E-17 + + Components of Laplacian in x/y/z are: + 0.2070642940E-01 0.1315228328E-02 -0.2405647004E-02 + Total: 0.1961601073E-01 + + Hessian matrix: + 0.2070642940E-01 0.1038995827E-01 0.1535351456E-02 + 0.1038995827E-01 0.1315228328E-02 0.1848560165E-02 + 0.1535351456E-02 0.1848560165E-02 -0.2405647004E-02 + Eigenvalues of Hessian: -0.4010939613E-02 -0.1760775767E-02 0.2538772611E-01 + Eigenvectors(columns) of Hessian: + -0.2785542673E+00 -0.2973370935E+00 -0.9132350042E+00 + 0.7511168996E+00 0.5251281252E+00 -0.4000798112E+00 + -0.5985239539E+00 0.7973901837E+00 -0.7705823565E-01 + Determinant of Hessian: 0.1792973952E-06 + Ellipticity of electron density: 1.277939 + eta index: 0.157987 + + ---------------- CP 10, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 4(C ) + Position (Bohr): 3.128603204990 -6.672778436249 0.549971913671 + Position (Angstrom): 1.655585518039 -3.531082281868 0.291032603351 + Density of all electrons: 0.3176730632E+00 + Density of Alpha electrons: 0.1588365316E+00 + Density of Beta electrons: 0.1588365316E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1048007409E+00 + G(r) in X,Y,Z: 0.4929222604E-01 0.1043262244E-01 0.4507589237E-01 + Hamiltonian kinetic energy K(r): 0.3106112960E+00 + Potential energy density V(r): -0.4154120369E+00 + Energy density E(r) or H(r): -0.3106112960E+00 + Laplacian of electron density: -0.8232422207E+00 + Electron localization function (ELF): 0.9425806478E+00 + Localized orbital locator (LOL): 0.8020593644E+00 + Local information entropy: 0.7788898531E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3176730632E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2238403376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3537897269E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8864524493E-02 + Wavefunction value for orbital 1 : -0.1204506887E-05 + Average local ionization energy (ALIE): 0.5529073719E+00 + Delta-g (under promolecular approximation): 0.3968931279E+00 + Delta-g (under Hirshfeld partition): 0.5686920424E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4463628252E+02 + ESP from electrons: -0.3999634204E+02 + Total ESP: 0.4639940479E+01 a.u. ( 0.1262592E+03 eV, 0.2911609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1222980051E-15 0.4510281038E-16 0.8153200337E-16 + Norm of gradient is: 0.1537482784E-15 + + Components of Laplacian in x/y/z are: + -0.4433529591E+00 0.2177610731E+00 -0.5976503347E+00 + Total: -0.8232422207E+00 + + Hessian matrix: + -0.4433529591E+00 -0.3141589190E+00 -0.1440570134E-02 + -0.3141589190E+00 0.2177610731E+00 0.1388143474E+00 + -0.1440570134E-02 0.1388143474E+00 -0.5976503347E+00 + Eigenvalues of Hessian: -0.6468205546E+00 -0.5371892129E+00 0.3607675468E+00 + Eigenvectors(columns) of Hessian: + 0.4587015044E+00 0.8120373333E+00 0.3608161570E+00 + 0.3009156496E+00 0.2401086293E+00 -0.9229288261E+00 + -0.8360877357E+00 0.5319240692E+00 -0.1342165522E+00 + Determinant of Hessian: 0.1253541046E+00 + Ellipticity of electron density: 0.204083 + eta index: 1.792901 + + ---------------- CP 11, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 40(C ) + Position (Bohr): -4.501417858848 -5.565536059643 1.185475056723 + Position (Angstrom): -2.382047747654 -2.945154849222 0.627326384112 + Density of all electrons: 0.2468172199E+00 + Density of Alpha electrons: 0.1234086100E+00 + Density of Beta electrons: 0.1234086100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5652148464E-01 + G(r) in X,Y,Z: 0.2370928515E-01 0.8483702401E-02 0.2432849709E-01 + Hamiltonian kinetic energy K(r): 0.1972497731E+00 + Potential energy density V(r): -0.2537712577E+00 + Energy density E(r) or H(r): -0.1972497731E+00 + Laplacian of electron density: -0.5629131538E+00 + Electron localization function (ELF): 0.9605210460E+00 + Localized orbital locator (LOL): 0.8314629308E+00 + Local information entropy: 0.6277302428E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2468172199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1756122741E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2208675984E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6173905214E-02 + Wavefunction value for orbital 1 : -0.1667266286E-05 + Average local ionization energy (ALIE): 0.4324294965E+00 + Delta-g (under promolecular approximation): 0.3210307929E+00 + Delta-g (under Hirshfeld partition): 0.4669215636E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4190147563E+02 + ESP from electrons: -0.3772089345E+02 + Total ESP: 0.4180582186E+01 a.u. ( 0.1137594E+03 eV, 0.2623357E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2255140519E-16 0.6245004514E-16 -0.8326672685E-16 + Norm of gradient is: 0.1064984592E-15 + + Components of Laplacian in x/y/z are: + -0.4221913733E+00 0.2106078640E+00 -0.3513296444E+00 + Total: -0.5629131538E+00 + + Hessian matrix: + -0.4221913733E+00 -0.1458019011E+00 0.4596629872E-01 + -0.1458019011E+00 0.2106078640E+00 -0.2409938512E+00 + 0.4596629872E-01 -0.2409938512E+00 -0.3513296444E+00 + Eigenvalues of Hessian: -0.4565315753E+00 -0.4371519920E+00 0.3307704135E+00 + Eigenvectors(columns) of Hessian: + -0.8907651098E+00 -0.4086948203E+00 -0.1987613216E+00 + -0.3135214492E+00 0.2360108804E+00 0.9197843036E+00 + -0.3290012462E+00 0.8816277039E+00 -0.3383648502E+00 + Determinant of Hessian: 0.6601307115E-01 + Ellipticity of electron density: 0.044331 + eta index: 1.380207 + + ---------------- CP 12, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 6(C ) + Position (Bohr): 5.367569600470 -7.280437796148 -2.556426882277 + Position (Angstrom): 2.840395510504 -3.852641767118 -1.352802847441 + Density of all electrons: 0.3238239820E+00 + Density of Alpha electrons: 0.1619119910E+00 + Density of Beta electrons: 0.1619119910E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1111174314E+00 + G(r) in X,Y,Z: 0.5642404831E-01 0.2002554000E-01 0.3466784312E-01 + Hamiltonian kinetic energy K(r): 0.3238704911E+00 + Potential energy density V(r): -0.4349879225E+00 + Energy density E(r) or H(r): -0.3238704911E+00 + Laplacian of electron density: -0.8510122385E+00 + Electron localization function (ELF): 0.9396372646E+00 + Localized orbital locator (LOL): 0.7978081202E+00 + Local information entropy: 0.7917210129E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3238239820E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299937746E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1551795222E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7204775650E-02 + Wavefunction value for orbital 1 : -0.2573934074E-06 + Average local ionization energy (ALIE): 0.5632936193E+00 + Delta-g (under promolecular approximation): 0.4075001561E+00 + Delta-g (under Hirshfeld partition): 0.5755957690E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4120453761E+02 + ESP from electrons: -0.3719396528E+02 + Total ESP: 0.4010572324E+01 a.u. ( 0.1091332E+03 eV, 0.2516674E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3191891196E-15 0.1387778781E-16 -0.1075528555E-15 + Norm of gradient is: 0.3371081485E-15 + + Components of Laplacian in x/y/z are: + -0.5448509910E+00 -0.5306858660E-01 -0.2530926609E+00 + Total: -0.8510122385E+00 + + Hessian matrix: + -0.5448509910E+00 0.1707568677E+00 -0.7085094373E-01 + 0.1707568677E+00 -0.5306858660E-01 -0.4589723658E+00 + -0.7085094373E-01 -0.4589723658E+00 -0.2530926609E+00 + Eigenvalues of Hessian: -0.6567428091E+00 -0.5461448164E+00 0.3518753869E+00 + Eigenvectors(columns) of Hessian: + 0.5440457784E+00 -0.8161620812E+00 -0.1946629094E+00 + -0.5999019763E+00 -0.2161598215E+00 -0.7703197715E+00 + -0.5866274881E+00 -0.5358678837E+00 0.6072180838E+00 + Determinant of Hessian: 0.1262094959E+00 + Ellipticity of electron density: 0.202507 + eta index: 1.866407 + + ---------------- CP 13, Type (3,+1) ---------------- + Position (Bohr): -3.734895901188 -4.289536527751 4.409206191975 + Position (Angstrom): -1.976421796003 -2.269924975822 2.333251434966 + Density of all electrons: 0.3329167115E-02 + Density of Alpha electrons: 0.1664583558E-02 + Density of Beta electrons: 0.1664583558E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2798525142E-02 + G(r) in X,Y,Z: 0.1675893139E-03 0.1363471653E-02 0.1267464175E-02 + Hamiltonian kinetic energy K(r): -0.1004657723E-02 + Potential energy density V(r): -0.1793867419E-02 + Energy density E(r) or H(r): 0.1004657723E-02 + Laplacian of electron density: 0.1521273146E-01 + Electron localization function (ELF): 0.5725396187E-02 + Localized orbital locator (LOL): 0.7076587067E-01 + Local information entropy: 0.1366096464E-03 + Reduced density gradient (RDG): 0.1338138747E-14 + Reduced density gradient with promolecular approximation: 0.2218923028E+00 + Sign(lambda2)*rho: 0.3329167115E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8783827490E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4991118326E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1682176530E-03 + Wavefunction value for orbital 1 : -0.5618400530E-04 + Average local ionization energy (ALIE): 0.3945833512E+00 + Delta-g (under promolecular approximation): 0.1154712964E-01 + Delta-g (under Hirshfeld partition): 0.6392398679E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3879345934E+02 + ESP from electrons: -0.3528388601E+02 + Total ESP: 0.3509573323E+01 a.u. ( 0.9550035E+02 eV, 0.2202292E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4065758147E-19 0.3252606517E-18 0.4065758147E-17 + Norm of gradient is: 0.4078950458E-17 + + Components of Laplacian in x/y/z are: + -0.1758923984E-02 0.9004212842E-02 0.7967442605E-02 + Total: 0.1521273146E-01 + + Hessian matrix: + -0.1758923984E-02 0.2061270380E-02 -0.1705210555E-03 + 0.2061270380E-02 0.9004212842E-02 0.7366869878E-03 + -0.1705210555E-03 0.7366869878E-03 0.7967442605E-02 + Eigenvalues of Hessian: -0.2149209592E-02 0.7692677771E-02 0.9669263283E-02 + Eigenvectors(columns) of Hessian: + 0.9825522821E+00 0.9681635818E-01 0.1588005219E+00 + -0.1835628227E+00 0.3674126464E+00 0.9117634767E+00 + 0.2992829933E-01 -0.9250051568E+00 0.3787740182E+00 + Determinant of Hessian: -0.1598636399E-06 + Ellipticity of electron density: -1.279384 + eta index: 0.222272 + + ---------------- CP 14, Type (3,+1) ---------------- + Position (Bohr): -0.939057019953 -5.293477202864 1.495099049371 + Position (Angstrom): -0.496927574697 -2.801187502190 0.791172344970 + Density of all electrons: 0.3489729167E-02 + Density of Alpha electrons: 0.1744864584E-02 + Density of Beta electrons: 0.1744864584E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2827136039E-02 + G(r) in X,Y,Z: 0.1601074149E-02 0.1057385874E-02 0.1686760168E-03 + Hamiltonian kinetic energy K(r): -0.1170817927E-02 + Potential energy density V(r): -0.1656318112E-02 + Energy density E(r) or H(r): 0.1170817927E-02 + Laplacian of electron density: 0.1599181586E-01 + Electron localization function (ELF): 0.6558805682E-02 + Localized orbital locator (LOL): 0.7539314536E-01 + Local information entropy: 0.1426026239E-03 + Reduced density gradient (RDG): 0.9343261434E-15 + Reduced density gradient with promolecular approximation: 0.1743632989E+00 + Sign(lambda2)*rho: 0.3489729167E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8583736849E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1505355412E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2280563712E-03 + Wavefunction value for orbital 1 : 0.1120588394E-04 + Average local ionization energy (ALIE): 0.3971643980E+00 + Delta-g (under promolecular approximation): 0.1196817600E-01 + Delta-g (under Hirshfeld partition): 0.6652763064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4282170102E+02 + ESP from electrons: -0.3826247505E+02 + Total ESP: 0.4559225965E+01 a.u. ( 0.1240628E+03 eV, 0.2860960E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9215718466E-18 0.2913793339E-17 -0.5421010862E-19 + Norm of gradient is: 0.3056538078E-17 + + Components of Laplacian in x/y/z are: + 0.1153153850E-01 0.6122100066E-02 -0.1661822701E-02 + Total: 0.1599181586E-01 + + Hessian matrix: + 0.1153153850E-01 0.8320066445E-03 0.2027906240E-02 + 0.8320066445E-03 0.6122100066E-02 0.9450246680E-03 + 0.2027906240E-02 0.9450246680E-03 -0.1661822701E-02 + Eigenvalues of Hessian: -0.2047645598E-02 0.6044026826E-02 0.1199543464E-01 + Eigenvectors(columns) of Hessian: + -0.1409964243E+00 -0.1761760590E+00 -0.9742083989E+00 + -0.9957829509E-01 0.9815721634E+00 -0.1630958345E+00 + 0.9849894271E+00 0.7401408194E-01 -0.1559414768E+00 + Determinant of Hessian: -0.1484557980E-06 + Ellipticity of electron density: -1.338788 + eta index: 0.170702 + + ---------------- CP 15, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 14(H ) + Position (Bohr): 1.883996603312 -5.218800822774 1.813565850319 + Position (Angstrom): 0.996968067891 -2.761670463654 0.959697718461 + Density of all electrons: 0.2885011587E+00 + Density of Alpha electrons: 0.1442505794E+00 + Density of Beta electrons: 0.1442505794E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3225761504E-01 + G(r) in X,Y,Z: 0.1127768553E-01 0.1387757274E-01 0.7102356774E-02 + Hamiltonian kinetic energy K(r): 0.3187402223E+00 + Potential energy density V(r): -0.3509978374E+00 + Energy density E(r) or H(r): -0.3187402223E+00 + Laplacian of electron density: -0.1145930429E+01 + Electron localization function (ELF): 0.9921030124E+00 + Localized orbital locator (LOL): 0.9181131893E+00 + Local information entropy: 0.7174330832E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2885011587E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1793932479E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2569016842E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1562192762E-01 + Wavefunction value for orbital 1 : 0.1435408857E-04 + Average local ionization energy (ALIE): 0.4586991815E+00 + Delta-g (under promolecular approximation): 0.3111673862E+00 + Delta-g (under Hirshfeld partition): 0.5430826329E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4573447399E+02 + ESP from electrons: -0.4037248823E+02 + Total ESP: 0.5361985760E+01 a.u. ( 0.1459071E+03 eV, 0.3364700E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5052382124E-16 0.1908195824E-15 -0.1066854938E-15 + Norm of gradient is: 0.2243804004E-15 + + Components of Laplacian in x/y/z are: + -0.3915712435E+00 -0.7200524525E+00 -0.3430673311E-01 + Total: -0.1145930429E+01 + + Hessian matrix: + -0.3915712435E+00 -0.1132120573E+00 -0.5002367750E+00 + -0.1132120573E+00 -0.7200524525E+00 0.1667023763E+00 + -0.5002367750E+00 0.1667023763E+00 -0.3430673311E-01 + Eigenvalues of Hessian: -0.7585926145E+00 -0.7433003500E+00 0.3559625353E+00 + Eigenvectors(columns) of Hessian: + 0.8543702186E-01 -0.8201407344E+00 -0.5657470204E+00 + -0.9564410052E+00 -0.2265968556E+00 0.1840501793E+00 + 0.2791435451E+00 -0.5253789497E+00 0.8037759890E+00 + Determinant of Hessian: 0.2007138026E+00 + Ellipticity of electron density: 0.020573 + eta index: 2.131102 + + ---------------- CP 16, Type (3,+1) ---------------- + Position (Bohr): 4.121202840862 -5.872480766535 -1.285634343594 + Position (Angstrom): 2.180846624893 -3.107582993117 -0.680328396184 + Density of all electrons: 0.2248463590E-01 + Density of Alpha electrons: 0.1124231795E-01 + Density of Beta electrons: 0.1124231795E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3571761072E-01 + G(r) in X,Y,Z: 0.7827645445E-02 0.1448802995E-01 0.1340193532E-01 + Hamiltonian kinetic energy K(r): -0.9905848418E-02 + Potential energy density V(r): -0.2581176230E-01 + Energy density E(r) or H(r): 0.9905848418E-02 + Laplacian of electron density: 0.1824938365E+00 + Electron localization function (ELF): 0.2030057227E-01 + Localized orbital locator (LOL): 0.1258657136E+00 + Local information entropy: 0.7670294572E-03 + Reduced density gradient (RDG): 0.9883769962E-15 + Reduced density gradient with promolecular approximation: 0.6285399005E-02 + Sign(lambda2)*rho: 0.2248463590E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5785916454E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4124805839E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1992490356E-02 + Wavefunction value for orbital 1 : 0.2019502492E-05 + Average local ionization energy (ALIE): 0.6763645115E+00 + Delta-g (under promolecular approximation): 0.9505610376E-01 + Delta-g (under Hirshfeld partition): 0.4658990474E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4408562529E+02 + ESP from electrons: -0.4001996819E+02 + Total ESP: 0.4065657100E+01 a.u. ( 0.1106322E+03 eV, 0.2551240E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1767249541E-16 -0.7372574773E-17 0.3382710778E-16 + Norm of gradient is: 0.3887087822E-16 + + Components of Laplacian in x/y/z are: + 0.2481467318E-01 0.8530069546E-01 0.7237846790E-01 + Total: 0.1824938365E+00 + + Hessian matrix: + 0.2481467318E-01 -0.2077842773E-01 -0.5778023874E-01 + -0.2077842773E-01 0.8530069546E-01 -0.1405666085E-01 + -0.5778023874E-01 -0.1405666085E-01 0.7237846790E-01 + Eigenvalues of Hessian: -0.1987028411E-01 0.9128382981E-01 0.1110802908E+00 + Eigenvectors(columns) of Hessian: + 0.8080600503E+00 -0.1959345993E+00 -0.5555615068E+00 + 0.2320192210E+00 0.9726952050E+00 -0.5578467538E-02 + 0.5414850286E+00 -0.1243932113E+00 0.8314567294E+00 + Determinant of Hessian: -0.2014813897E-03 + Ellipticity of electron density: -1.217676 + eta index: 0.178882 + + ---------------- CP 17, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 45(H ) + Position (Bohr): -5.976936654704 -3.837341452433 1.107270453530 + Position (Angstrom): -3.162858668680 -2.030633647081 0.585942290314 + Density of all electrons: 0.2789510629E+00 + Density of Alpha electrons: 0.1394755315E+00 + Density of Beta electrons: 0.1394755315E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4004326753E-01 + G(r) in X,Y,Z: 0.6400263793E-02 0.1545853051E-01 0.1818447322E-01 + Hamiltonian kinetic energy K(r): 0.2958685555E+00 + Potential energy density V(r): -0.3359118230E+00 + Energy density E(r) or H(r): -0.2958685555E+00 + Laplacian of electron density: -0.1023301152E+01 + Electron localization function (ELF): 0.9864649361E+00 + Localized orbital locator (LOL): 0.8951698229E+00 + Local information entropy: 0.6970865557E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789510629E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1781541332E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3108775932E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1132800203E-01 + Wavefunction value for orbital 1 : -0.7242203889E-05 + Average local ionization energy (ALIE): 0.4168877626E+00 + Delta-g (under promolecular approximation): 0.2799541546E+00 + Delta-g (under Hirshfeld partition): 0.5050904199E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4026228322E+02 + ESP from electrons: -0.3586978525E+02 + Total ESP: 0.4392497970E+01 a.u. ( 0.1195259E+03 eV, 0.2756336E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.1387778781E-16 0.9107298249E-16 + Norm of gradient is: 0.1075563529E-15 + + Components of Laplacian in x/y/z are: + 0.1728728035E+00 -0.6142889781E+00 -0.5818849774E+00 + Total: -0.1023301152E+01 + + Hessian matrix: + 0.1728728035E+00 -0.2834591747E+00 -0.3012717288E+00 + -0.2834591747E+00 -0.6142889781E+00 0.8455770500E-01 + -0.3012717288E+00 0.8455770500E-01 -0.5818849774E+00 + Eigenvalues of Hessian: -0.7107908226E+00 -0.6798478798E+00 0.3673375505E+00 + Eigenvectors(columns) of Hessian: + 0.3981963494E+00 0.1498556749E+00 0.9049767643E+00 + 0.8329332919E+00 -0.4723526751E+00 -0.2882795200E+00 + 0.3842678735E+00 0.8685771279E+00 -0.3129088915E+00 + Determinant of Hessian: 0.1775083900E+00 + Ellipticity of electron density: 0.045515 + eta index: 1.934980 + + ---------------- CP 18, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 46(H ) + Position (Bohr): -4.819877246082 -4.233679076701 -0.644711051502 + Position (Angstrom): -2.550569197977 -2.240366485667 -0.341166396072 + Density of all electrons: 0.2839477501E+00 + Density of Alpha electrons: 0.1419738750E+00 + Density of Beta electrons: 0.1419738750E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3712729337E-01 + G(r) in X,Y,Z: 0.1653472786E-01 0.1701715458E-01 0.3575410932E-02 + Hamiltonian kinetic energy K(r): 0.3071793979E+00 + Potential energy density V(r): -0.3443066913E+00 + Energy density E(r) or H(r): -0.3071793979E+00 + Laplacian of electron density: -0.1080208418E+01 + Electron localization function (ELF): 0.9890043706E+00 + Localized orbital locator (LOL): 0.9046392995E+00 + Local information entropy: 0.7077465471E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2839477501E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1783280888E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681095135E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1333223440E-01 + Wavefunction value for orbital 1 : 0.4486802637E-05 + Average local ionization energy (ALIE): 0.4095047191E+00 + Delta-g (under promolecular approximation): 0.2932914128E+00 + Delta-g (under Hirshfeld partition): 0.5240260773E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4240627307E+02 + ESP from electrons: -0.3755047185E+02 + Total ESP: 0.4855801216E+01 a.u. ( 0.1321331E+03 eV, 0.3047064E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.1387778781E-15 0.5898059818E-16 + Norm of gradient is: 0.1541685167E-15 + + Components of Laplacian in x/y/z are: + -0.7225516008E+00 -0.7203274776E+00 0.3626706603E+00 + Total: -0.1080208418E+01 + + Hessian matrix: + -0.7225516008E+00 -0.1419347701E-01 0.1991327533E-01 + -0.1419347701E-01 -0.7203274776E+00 0.6190454981E-02 + 0.1991327533E-01 0.6190454981E-02 0.3626706603E+00 + Eigenvalues of Hessian: -0.7359998330E+00 -0.7072769747E+00 0.3630683896E+00 + Eigenvectors(columns) of Hessian: + -0.7377188757E+00 -0.6748608341E+00 0.1826787015E-01 + -0.6748895638E+00 0.7378984460E+00 0.5473571394E-02 + 0.1717373195E-01 0.8290837982E-02 0.9998181459E+00 + Determinant of Hessian: 0.1889973325E+00 + Ellipticity of electron density: 0.040610 + eta index: 2.027166 + + ---------------- CP 19, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 3(C ) + Position (Bohr): 2.810957809857 -4.811593131533 0.199803712856 + Position (Angstrom): 1.487494813786 -2.546185433345 0.105731571497 + Density of all electrons: 0.3406945830E+00 + Density of Alpha electrons: 0.1703472915E+00 + Density of Beta electrons: 0.1703472915E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3586834832E+00 + G(r) in X,Y,Z: 0.1142107441E+00 0.1247988548E+00 0.1196738843E+00 + Hamiltonian kinetic energy K(r): 0.5745913684E+00 + Potential energy density V(r): -0.9332748516E+00 + Energy density E(r) or H(r): -0.5745913684E+00 + Laplacian of electron density: -0.8636315406E+00 + Electron localization function (ELF): 0.6389543059E+00 + Localized orbital locator (LOL): 0.5708799161E+00 + Local information entropy: 0.8266990742E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3406945830E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3138620948E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1371790885E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1232504399E-01 + Wavefunction value for orbital 1 : 0.2906327602E-05 + Average local ionization energy (ALIE): 0.8448693132E+00 + Delta-g (under promolecular approximation): 0.3150246259E+00 + Delta-g (under Hirshfeld partition): 0.4435699098E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5159037310E+02 + ESP from electrons: -0.4490304452E+02 + Total ESP: 0.6687328577E+01 a.u. ( 0.1819715E+03 eV, 0.4196366E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2369632268E-14 -0.8923417560E-14 0.7573802696E-14 + Norm of gradient is: 0.1194173460E-13 + + Components of Laplacian in x/y/z are: + -0.6567593188E+00 0.3080660963E-01 -0.2376788315E+00 + Total: -0.8636315406E+00 + + Hessian matrix: + -0.6567593188E+00 0.1863252876E+00 -0.1176442753E+00 + 0.1863252876E+00 0.3080660963E-01 -0.5933567359E+00 + -0.1176442753E+00 -0.5933567359E+00 -0.2376788315E+00 + Eigenvalues of Hessian: -0.7294097572E+00 -0.6790691207E+00 0.5448473373E+00 + Eigenvectors(columns) of Hessian: + 0.5822889822E+00 -0.7929473590E+00 -0.1793711991E+00 + -0.5840881126E+00 -0.2545692942E+00 -0.7707370181E+00 + -0.5654914835E+00 -0.5535602590E+00 0.6113840215E+00 + Determinant of Hessian: 0.2698735883E+00 + Ellipticity of electron density: 0.074132 + eta index: 1.338742 + + ---------------- CP 20, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 17(H ) + Position (Bohr): 6.351018043761 -6.466874777748 -4.384955876810 + Position (Angstrom): 3.360814014792 -3.422122758148 -2.320418720823 + Density of all electrons: 0.2851595032E+00 + Density of Alpha electrons: 0.1425797516E+00 + Density of Beta electrons: 0.1425797516E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4198088841E-01 + G(r) in X,Y,Z: 0.1433322468E-01 0.1919667765E-01 0.8450986078E-02 + Hamiltonian kinetic energy K(r): 0.3107929080E+00 + Potential energy density V(r): -0.3527737964E+00 + Energy density E(r) or H(r): -0.3107929080E+00 + Laplacian of electron density: -0.1075248078E+01 + Electron localization function (ELF): 0.9861801590E+00 + Localized orbital locator (LOL): 0.8941740847E+00 + Local information entropy: 0.7103268941E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2851595032E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1852106259E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4946315019E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8497959600E-02 + Wavefunction value for orbital 1 : 0.1658642859E-06 + Average local ionization energy (ALIE): 0.4889517144E+00 + Delta-g (under promolecular approximation): 0.2885945320E+00 + Delta-g (under Hirshfeld partition): 0.5125522880E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781374938E+02 + ESP from electrons: -0.3403246394E+02 + Total ESP: 0.3781285437E+01 a.u. ( 0.1028940E+03 eV, 0.2372794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2055647319E-15 -0.1020017404E-14 0.1179611964E-14 + Norm of gradient is: 0.1572951604E-14 + + Components of Laplacian in x/y/z are: + -0.3698855574E+00 -0.6971385379E+00 -0.8223983063E-02 + Total: -0.1075248078E+01 + + Hessian matrix: + -0.3698855574E+00 -0.8869092827E-01 -0.4935328113E+00 + -0.8869092827E-01 -0.6971385379E+00 0.1294368796E+00 + -0.4935328113E+00 0.1294368796E+00 -0.8223983063E-02 + Eigenvalues of Hessian: -0.7207545952E+00 -0.7143474509E+00 0.3598539677E+00 + Eigenvectors(columns) of Hessian: + 0.1028634259E+00 -0.8177335284E+00 -0.5663311683E+00 + -0.9637157937E+00 -0.2229172453E+00 0.1468324580E+00 + 0.2463148079E+00 -0.5306786017E+00 0.8109927479E+00 + Determinant of Hessian: 0.1852777273E+00 + Ellipticity of electron density: 0.008969 + eta index: 2.002909 + + ---------------- CP 21, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 41(O ) + Position (Bohr): -0.281972394674 -3.936941890781 1.704168854028 + Position (Angstrom): -0.149213365365 -2.083339929251 0.901807321083 + Density of all electrons: 0.6042412920E-02 + Density of Alpha electrons: 0.3021206460E-02 + Density of Beta electrons: 0.3021206460E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4892469231E-02 + G(r) in X,Y,Z: 0.3163297444E-02 0.1385750708E-02 0.3434210784E-03 + Hamiltonian kinetic energy K(r): -0.1160940987E-02 + Potential energy density V(r): -0.3731528244E-02 + Energy density E(r) or H(r): 0.1160940987E-02 + Laplacian of electron density: 0.2421364087E-01 + Electron localization function (ELF): 0.1359556026E-01 + Localized orbital locator (LOL): 0.1052581148E+00 + Local information entropy: 0.2348955780E-03 + Reduced density gradient (RDG): 0.2920959976E-15 + Reduced density gradient with promolecular approximation: 0.5511455535E+00 + Sign(lambda2)*rho: -0.6042412920E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1020981701E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2172974428E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4481893349E-03 + Wavefunction value for orbital 1 : 0.1259435668E-04 + Average local ionization energy (ALIE): 0.3833658805E+00 + Delta-g (under promolecular approximation): 0.1139963482E-01 + Delta-g (under Hirshfeld partition): 0.1030989912E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4712863131E+02 + ESP from electrons: -0.4141267255E+02 + Total ESP: 0.5715958759E+01 a.u. ( 0.1555391E+03 eV, 0.3586821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2168404345E-18 0.1301042607E-17 -0.1192622390E-17 + Norm of gradient is: 0.1778223778E-17 + + Components of Laplacian in x/y/z are: + 0.2221482577E-01 0.5460889117E-02 -0.3462074012E-02 + Total: 0.2421364087E-01 + + Hessian matrix: + 0.2221482577E-01 -0.1650506073E-01 0.4362260666E-02 + -0.1650506073E-01 0.5460889117E-02 -0.3110063748E-02 + 0.4362260666E-02 -0.3110063748E-02 -0.3462074012E-02 + Eigenvalues of Hessian: -0.4879861439E-02 -0.4034347475E-02 0.3312784979E-01 + Eigenvectors(columns) of Hessian: + 0.3939927997E+00 -0.3672834776E+00 -0.8425393290E+00 + 0.7766739982E+00 -0.3571344908E+00 0.5188761471E+00 + 0.4914744900E+00 0.8588118551E+00 -0.1445511092E+00 + Determinant of Hessian: 0.6521898563E-06 + Ellipticity of electron density: 0.209579 + eta index: 0.147304 + + ---------------- CP 22, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 37(C ) + Position (Bohr): -3.591078942511 -1.901394912227 7.493131169786 + Position (Angstrom): -1.900317138931 -1.006174856477 3.965194253358 + Density of all electrons: 0.2183720030E+00 + Density of Alpha electrons: 0.1091860015E+00 + Density of Beta electrons: 0.1091860015E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3230585944E+00 + G(r) in X,Y,Z: 0.6146122670E-01 0.1900711146E+00 0.7152625305E-01 + Hamiltonian kinetic energy K(r): 0.2454045008E+00 + Potential energy density V(r): -0.5684630952E+00 + Energy density E(r) or H(r): -0.2454045008E+00 + Laplacian of electron density: 0.3106163742E+00 + Electron localization function (ELF): 0.3312391824E+00 + Localized orbital locator (LOL): 0.4130764414E+00 + Local information entropy: 0.5650736445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2183720030E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2860980120E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1638168958E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2899828196E-02 + Wavefunction value for orbital 1 : -0.4921239696E-03 + Average local ionization energy (ALIE): 0.1096218117E+01 + Delta-g (under promolecular approximation): 0.1405322131E+00 + Delta-g (under Hirshfeld partition): 0.1803455885E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4490340409E+02 + ESP from electrons: -0.4021777817E+02 + Total ESP: 0.4685625926E+01 a.u. ( 0.1275024E+03 eV, 0.2940277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.8326672685E-16 0.1387778781E-16 + Norm of gradient is: 0.9030981079E-16 + + Components of Laplacian in x/y/z are: + -0.2025528653E+00 0.6607731320E+00 -0.1476038925E+00 + Total: 0.3106163742E+00 + + Hessian matrix: + -0.2025528653E+00 0.4795343032E-01 -0.4821667424E-02 + 0.4795343032E-01 0.6607731320E+00 -0.1884405958E+00 + -0.4821667424E-02 -0.1884405958E+00 -0.1476038925E+00 + Eigenvalues of Hessian: -0.2069052232E+00 -0.1875445380E+00 0.7050661355E+00 + Eigenvectors(columns) of Hessian: + -0.9502900139E+00 0.3068806275E+00 -0.5266089492E-01 + 0.1153310644E+00 0.1898212416E+00 -0.9750213545E+00 + 0.2892190087E+00 0.9326264937E+00 0.2157780997E+00 + Determinant of Hessian: 0.2735934719E-01 + Ellipticity of electron density: 0.103232 + eta index: 0.293455 + + ---------------- CP 23, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 41(O ) + Position (Bohr): -4.175039970014 -3.620615125425 0.935808348006 + Position (Angstrom): -2.209336006741 -1.915947013826 0.495208451538 + Density of all electrons: 0.2455197268E+00 + Density of Alpha electrons: 0.1227598634E+00 + Density of Beta electrons: 0.1227598634E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2609576185E+00 + G(r) in X,Y,Z: 0.8706115496E-01 0.8560220211E-01 0.8829426143E-01 + Hamiltonian kinetic energy K(r): 0.3418173255E+00 + Potential energy density V(r): -0.6027749440E+00 + Energy density E(r) or H(r): -0.3418173255E+00 + Laplacian of electron density: -0.3234388278E+00 + Electron localization function (ELF): 0.5287038449E+00 + Localized orbital locator (LOL): 0.5143733387E+00 + Local information entropy: 0.6248991969E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2455197268E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2667981087E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5386898283E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4592085413E-02 + Wavefunction value for orbital 1 : -0.8941092105E-05 + Average local ionization energy (ALIE): 0.7727623699E+00 + Delta-g (under promolecular approximation): 0.2424989872E+00 + Delta-g (under Hirshfeld partition): 0.2881796445E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4824897819E+02 + ESP from electrons: -0.4216286632E+02 + Total ESP: 0.6086111876E+01 a.u. ( 0.1656115E+03 eV, 0.3819096E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3469446952E-17 -0.6245004514E-16 0.1040834086E-15 + Norm of gradient is: 0.1214306433E-15 + + Components of Laplacian in x/y/z are: + 0.4184978369E-01 0.4229308342E-02 -0.3695179199E+00 + Total: -0.3234388278E+00 + + Hessian matrix: + 0.4184978369E-01 0.4678568254E+00 0.1846699420E+00 + 0.4678568254E+00 0.4229308342E-02 0.1768660173E+00 + 0.1846699420E+00 0.1768660173E+00 -0.3695179199E+00 + Eigenvalues of Hessian: -0.4452199448E+00 -0.4397219835E+00 0.5615031004E+00 + Eigenvectors(columns) of Hessian: + -0.7039272959E+00 -0.1441626081E+00 -0.6954879615E+00 + 0.7073258545E+00 -0.2313757493E+00 -0.6679486494E+00 + 0.6462582883E-01 0.9621239032E+00 -0.2648416454E+00 + Determinant of Hessian: 0.1099271449E+00 + Ellipticity of electron density: 0.012503 + eta index: 0.792907 + + ---------------- CP 24, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 54(O ) + Position (Bohr): 1.738186099547 -3.106369799669 2.839478479873 + Position (Angstrom): 0.919808472189 -1.643820106622 1.502587302398 + Density of all electrons: 0.8642224468E-02 + Density of Alpha electrons: 0.4321112234E-02 + Density of Beta electrons: 0.4321112234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7484390856E-02 + G(r) in X,Y,Z: 0.3425922927E-03 0.5900204704E-02 0.1241593860E-02 + Hamiltonian kinetic energy K(r): -0.1309552384E-02 + Potential energy density V(r): -0.6174838472E-02 + Energy density E(r) or H(r): 0.1309552384E-02 + Laplacian of electron density: 0.3517577296E-01 + Electron localization function (ELF): 0.1907159214E-01 + Localized orbital locator (LOL): 0.1225162713E+00 + Local information entropy: 0.3247565132E-03 + Reduced density gradient (RDG): 0.1280278254E-14 + Reduced density gradient with promolecular approximation: 0.4765495591E+00 + Sign(lambda2)*rho: -0.8642224468E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1329312676E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8419702385E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6147490551E-03 + Wavefunction value for orbital 1 : 0.1054426395E-04 + Average local ionization energy (ALIE): 0.4260877487E+00 + Delta-g (under promolecular approximation): 0.1804250201E-01 + Delta-g (under Hirshfeld partition): 0.1607810076E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4595588787E+02 + ESP from electrons: -0.4042992223E+02 + Total ESP: 0.5525965637E+01 a.u. ( 0.1503692E+03 eV, 0.3467599E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3794707604E-18 -0.1257674520E-16 -0.6722053469E-17 + Norm of gradient is: 0.1426550107E-16 + + Components of Laplacian in x/y/z are: + -0.7465204961E-02 0.4204649343E-01 0.5944844939E-03 + Total: 0.3517577296E-01 + + Hessian matrix: + -0.7465204961E-02 0.9137659908E-03 -0.2319194323E-03 + 0.9137659908E-03 0.4204649343E-01 0.1846481548E-01 + -0.2319194323E-03 0.1846481548E-01 0.5944844939E-03 + Eigenvalues of Hessian: -0.7707064171E-02 -0.6206356567E-02 0.4908919370E-01 + Eigenvectors(columns) of Hessian: + -0.9196149437E+00 -0.3925841436E+00 -0.1363984962E-01 + 0.1514106873E+00 -0.3222069263E+00 -0.9344824773E+00 + -0.3624681490E+00 0.8614292698E+00 -0.3557477394E+00 + Determinant of Hessian: 0.2348073011E-05 + Ellipticity of electron density: 0.241802 + eta index: 0.157001 + + ---------------- CP 25, Type (3,+1) ---------------- + Position (Bohr): 0.123066422953 -3.426380506133 0.847297282559 + Position (Angstrom): 0.065123946454 -1.813162479728 0.448370412790 + Density of all electrons: 0.5139153937E-02 + Density of Alpha electrons: 0.2569576968E-02 + Density of Beta electrons: 0.2569576968E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4325673527E-02 + G(r) in X,Y,Z: 0.2380877470E-02 0.1164493989E-02 0.7803020684E-03 + Hamiltonian kinetic energy K(r): -0.1244166184E-02 + Potential energy density V(r): -0.3081507344E-02 + Energy density E(r) or H(r): 0.1244166184E-02 + Laplacian of electron density: 0.2227935884E-01 + Electron localization function (ELF): 0.1016773902E-01 + Localized orbital locator (LOL): 0.9221801831E-01 + Local information entropy: 0.2027967434E-03 + Reduced density gradient (RDG): 0.9659903147E-15 + Reduced density gradient with promolecular approximation: 0.5176344664E+00 + Sign(lambda2)*rho: 0.5139153937E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1064377130E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2847827371E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5020013691E-03 + Wavefunction value for orbital 1 : 0.1394477137E-04 + Average local ionization energy (ALIE): 0.4224567179E+00 + Delta-g (under promolecular approximation): 0.1042607093E-01 + Delta-g (under Hirshfeld partition): 0.8299314855E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5086642674E+02 + ESP from electrons: -0.4389233019E+02 + Total ESP: 0.6974096546E+01 a.u. ( 0.1897748E+03 eV, 0.4376315E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3686287386E-17 0.8131516294E-19 -0.3144186300E-17 + Norm of gradient is: 0.4845743941E-17 + + Components of Laplacian in x/y/z are: + 0.1604170681E-01 0.5033601022E-02 0.1204051010E-02 + Total: 0.2227935884E-01 + + Hessian matrix: + 0.1604170681E-01 -0.8277291017E-02 -0.3182899373E-02 + -0.8277291017E-02 0.5033601022E-02 -0.2503743789E-02 + -0.3182899373E-02 -0.2503743789E-02 0.1204051010E-02 + Eigenvalues of Hessian: -0.2874172326E-02 0.4535044385E-02 0.2061848678E-01 + Eigenvectors(columns) of Hessian: + -0.3863448549E+00 -0.2579556875E+00 -0.8855487092E+00 + -0.6204761979E+00 -0.6376959423E+00 0.4564571973E+00 + -0.6824565487E+00 0.7258117858E+00 0.8631518207E-01 + Determinant of Hessian: -0.2687516468E-06 + Ellipticity of electron density: -1.633769 + eta index: 0.139398 + + ---------------- CP 26, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 7(C ) + Position (Bohr): 5.130242113356 -5.085798974828 -3.105621376396 + Position (Angstrom): 2.714807212803 -2.691288916713 -1.643424058082 + Density of all electrons: 0.2928390554E+00 + Density of Alpha electrons: 0.1464195277E+00 + Density of Beta electrons: 0.1464195277E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9067696459E-01 + G(r) in X,Y,Z: 0.4248275841E-01 0.9608099591E-02 0.3858610659E-01 + Hamiltonian kinetic energy K(r): 0.2650058419E+00 + Potential energy density V(r): -0.3556828065E+00 + Energy density E(r) or H(r): -0.2650058419E+00 + Laplacian of electron density: -0.6973155091E+00 + Electron localization function (ELF): 0.9435552894E+00 + Localized orbital locator (LOL): 0.8034987701E+00 + Local information entropy: 0.7266369314E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2928390554E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091228050E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1195063133E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7057017163E-02 + Wavefunction value for orbital 1 : -0.5414595272E-06 + Average local ionization energy (ALIE): 0.5539118433E+00 + Delta-g (under promolecular approximation): 0.3710232063E+00 + Delta-g (under Hirshfeld partition): 0.5336476246E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4551695441E+02 + ESP from electrons: -0.4094216719E+02 + Total ESP: 0.4574787222E+01 a.u. ( 0.1244863E+03 eV, 0.2870725E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1283695372E-15 -0.2307182223E-15 0.1249000903E-15 + Norm of gradient is: 0.2920781894E-15 + + Components of Laplacian in x/y/z are: + -0.3816385093E+00 0.2015954669E+00 -0.5172724667E+00 + Total: -0.6973155091E+00 + + Hessian matrix: + -0.3816385093E+00 -0.3041756218E+00 -0.2369808234E-01 + -0.3041756218E+00 0.2015954669E+00 0.1693766277E+00 + -0.2369808234E-01 0.1693766277E+00 -0.5172724667E+00 + Eigenvalues of Hessian: -0.5774625786E+00 -0.4822769102E+00 0.3624239797E+00 + Eigenvectors(columns) of Hessian: + 0.4510760405E+00 0.8089879047E+00 0.3769203839E+00 + 0.3542183830E+00 0.2253610238E+00 -0.9076021960E+00 + -0.8191823624E+00 0.5429097338E+00 -0.1849034292E+00 + Determinant of Hessian: 0.1009339433E+00 + Ellipticity of electron density: 0.197367 + eta index: 1.593334 + + ---------------- CP 27, Type (3,-1) ---------------- + Connected atoms: 47(H ) -- 41(O ) + Position (Bohr): -3.154338777002 -2.125417995995 2.853402519337 + Position (Angstrom): -1.669204196257 -1.124722767123 1.509955586766 + Density of all electrons: 0.3349060043E+00 + Density of Alpha electrons: 0.1674530021E+00 + Density of Beta electrons: 0.1674530021E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7181744718E-01 + G(r) in X,Y,Z: 0.2258626515E-01 0.2375876214E-01 0.2547241989E-01 + Hamiltonian kinetic energy K(r): 0.6030612311E+00 + Potential energy density V(r): -0.6748786783E+00 + Energy density E(r) or H(r): -0.6030612311E+00 + Laplacian of electron density: -0.2124975136E+01 + Electron localization function (ELF): 0.9765718440E+00 + Localized orbital locator (LOL): 0.8659012171E+00 + Local information entropy: 0.8147324178E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3349060043E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2155648955E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1635384267E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3556327665E-01 + Wavefunction value for orbital 1 : 0.2834706072E-04 + Average local ionization energy (ALIE): 0.5814353240E+00 + Delta-g (under promolecular approximation): 0.4910737531E+00 + Delta-g (under Hirshfeld partition): 0.7420509082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4980067653E+02 + ESP from electrons: -0.4268888624E+02 + Total ESP: 0.7111790296E+01 a.u. ( 0.1935217E+03 eV, 0.4462720E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3816391647E-15 0.3044439700E-15 -0.1092875790E-15 + Norm of gradient is: 0.5002782804E-15 + + Components of Laplacian in x/y/z are: + -0.1716533318E+01 -0.1610586228E+01 0.1202144410E+01 + Total: -0.2124975136E+01 + + Hessian matrix: + -0.1716533318E+01 -0.1070378988E+00 -0.3956244347E+00 + -0.1070378988E+00 -0.1610586228E+01 0.6684911545E+00 + -0.3956244347E+00 0.6684911545E+00 0.1202144410E+01 + Eigenvalues of Hessian: -0.1783571677E+01 -0.1748030512E+01 0.1406627054E+01 + Eigenvectors(columns) of Hessian: + -0.7835118494E+00 -0.6076253673E+00 -0.1300022877E+00 + -0.6203856953E+00 0.7531379464E+00 0.2188717039E+00 + 0.3508234345E-01 -0.2521401332E+00 0.9670545912E+00 + Determinant of Hessian: 0.4385494212E+01 + Ellipticity of electron density: 0.020332 + eta index: 1.267978 + + ---------------- CP 28, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 47(H ) + Position (Bohr): -3.307647420493 -1.603213654000 4.466085606142 + Position (Angstrom): -1.750331636627 -0.848384129905 2.363350724712 + Density of all electrons: 0.2643478298E-01 + Density of Alpha electrons: 0.1321739149E-01 + Density of Beta electrons: 0.1321739149E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1280177298E-01 + G(r) in X,Y,Z: 0.1012018362E-02 0.1704022136E-02 0.1008573248E-01 + Hamiltonian kinetic energy K(r): 0.9900467136E-03 + Potential energy density V(r): -0.1379181969E-01 + Energy density E(r) or H(r): -0.9900467136E-03 + Laplacian of electron density: 0.4724690506E-01 + Electron localization function (ELF): 0.2165334508E+00 + Localized orbital locator (LOL): 0.3447469505E+00 + Local information entropy: 0.8862812165E-03 + Reduced density gradient (RDG): 0.9669634859E-15 + Reduced density gradient with promolecular approximation: 0.4433990177E+00 + Sign(lambda2)*rho: -0.2643478298E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3135390681E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3890359499E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6500124135E-03 + Wavefunction value for orbital 1 : 0.5976365883E-04 + Average local ionization energy (ALIE): 0.3528037828E+00 + Delta-g (under promolecular approximation): 0.3966738233E-01 + Delta-g (under Hirshfeld partition): 0.4539420926E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4350805367E+02 + ESP from electrons: -0.3913539961E+02 + Total ESP: 0.4372654061E+01 a.u. ( 0.1189860E+03 eV, 0.2743884E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.8673617380E-18 -0.4163336342E-16 + Norm of gradient is: 0.4511114962E-16 + + Components of Laplacian in x/y/z are: + -0.2590220413E-01 -0.1503917413E-01 0.8818828332E-01 + Total: 0.4724690506E-01 + + Hessian matrix: + -0.2590220413E-01 -0.3500717198E-02 -0.1028084807E-01 + -0.3500717198E-02 -0.1503917413E-01 0.3870010818E-01 + -0.1028084807E-01 0.3870010818E-01 0.8818828332E-01 + Eigenvalues of Hessian: -0.2794093448E-01 -0.2681986481E-01 0.1020077043E+00 + Eigenvectors(columns) of Hessian: + 0.6271359840E-01 0.9944393442E+00 -0.8460139077E-01 + 0.9484915125E+00 -0.3301084223E-01 0.3150779823E+00 + -0.3105331789E+00 0.1000033751E+00 0.9452875064E+00 + Determinant of Hessian: 0.7644172613E-04 + Ellipticity of electron density: 0.041800 + eta index: 0.273910 + + ---------------- CP 29, Type (3,-1) ---------------- + Connected atoms: 46(H ) -- 48(N ) + Position (Bohr): -3.318181464755 -3.381387769863 -2.372190205594 + Position (Angstrom): -1.755906012789 -1.789353349038 -1.255308996728 + Density of all electrons: 0.1009546229E-01 + Density of Alpha electrons: 0.5047731145E-02 + Density of Beta electrons: 0.5047731145E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6957098787E-02 + G(r) in X,Y,Z: 0.3447000847E-02 0.1280348629E-02 0.2229749310E-02 + Hamiltonian kinetic energy K(r): -0.8188824692E-03 + Potential energy density V(r): -0.6138216317E-02 + Energy density E(r) or H(r): 0.8188824692E-03 + Laplacian of electron density: 0.3110392502E-01 + Electron localization function (ELF): 0.3639321784E-01 + Localized orbital locator (LOL): 0.1629126731E+00 + Local information entropy: 0.3736809799E-03 + Reduced density gradient (RDG): 0.2076423197E-14 + Reduced density gradient with promolecular approximation: 0.2687731750E+00 + Sign(lambda2)*rho: -0.1009546229E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1401181111E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1138706766E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4671682428E-03 + Wavefunction value for orbital 1 : 0.1760196388E-05 + Average local ionization energy (ALIE): 0.3350300828E+00 + Delta-g (under promolecular approximation): 0.1931820458E-01 + Delta-g (under Hirshfeld partition): 0.1943098279E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4327331849E+02 + ESP from electrons: -0.3820634461E+02 + Total ESP: 0.5066973879E+01 a.u. ( 0.1378794E+03 eV, 0.3179577E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1951563910E-16 -0.1160096325E-16 0.1832301672E-16 + Norm of gradient is: 0.2917491147E-16 + + Components of Laplacian in x/y/z are: + 0.2080186569E-01 0.3079830416E-03 0.9994076294E-02 + Total: 0.3110392502E-01 + + Hessian matrix: + 0.2080186569E-01 0.1709046179E-01 -0.2312398865E-01 + 0.1709046179E-01 0.3079830416E-03 -0.1316640395E-01 + -0.2312398865E-01 -0.1316640395E-01 0.9994076294E-02 + Eigenvalues of Hessian: -0.9374283808E-02 -0.8273068384E-02 0.4875127721E-01 + Eigenvectors(columns) of Hessian: + 0.4705963156E+00 0.5141921973E+00 -0.7170393936E+00 + -0.8815546246E+00 0.2395274154E+00 -0.4068022383E+00 + -0.3742394414E-01 0.8235490280E+00 0.5660092287E+00 + Determinant of Hessian: 0.3780860989E-05 + Ellipticity of electron density: 0.133108 + eta index: 0.192288 + + ---------------- CP 30, Type (3,+1) ---------------- + Position (Bohr): 2.077585681074 -2.774076264897 2.074306625138 + Position (Angstrom): 1.099410996123 -1.467977940690 1.097675794448 + Density of all electrons: 0.7660920152E-02 + Density of Alpha electrons: 0.3830460076E-02 + Density of Beta electrons: 0.3830460076E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7321636380E-02 + G(r) in X,Y,Z: 0.6740336918E-03 0.4075527726E-02 0.2572074962E-02 + Hamiltonian kinetic energy K(r): -0.1739008378E-02 + Potential energy density V(r): -0.5582628002E-02 + Energy density E(r) or H(r): 0.1739008378E-02 + Laplacian of electron density: 0.3624257903E-01 + Electron localization function (ELF): 0.1341141334E-01 + Localized orbital locator (LOL): 0.1045455368E+00 + Local information entropy: 0.2912266610E-03 + Reduced density gradient (RDG): 0.9435136891E-16 + Reduced density gradient with promolecular approximation: 0.5246275958E+00 + Sign(lambda2)*rho: 0.7660920152E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1390521611E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3093491015E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.7140372864E-03 + Wavefunction value for orbital 1 : 0.3553499052E-05 + Average local ionization energy (ALIE): 0.4547809926E+00 + Delta-g (under promolecular approximation): 0.1564655334E-01 + Delta-g (under Hirshfeld partition): 0.1357729186E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4867598929E+02 + ESP from electrons: -0.4237108094E+02 + Total ESP: 0.6304908351E+01 a.u. ( 0.1715653E+03 eV, 0.3956393E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-18 0.4336808690E-18 -0.2168404345E-18 + Norm of gradient is: 0.8113426135E-18 + + Components of Laplacian in x/y/z are: + -0.3330454591E-02 0.2651628141E-01 0.1305675221E-01 + Total: 0.3624257903E-01 + + Hessian matrix: + -0.3330454591E-02 -0.2095985306E-02 -0.5781294126E-02 + -0.2095985306E-02 0.2651628141E-01 0.1209231831E-01 + -0.5781294126E-02 0.1209231831E-01 0.1305675221E-01 + Eigenvalues of Hessian: -0.5277269264E-02 0.7288347208E-02 0.3423150108E-01 + Eigenvectors(columns) of Hessian: + 0.9378701962E+00 0.3229465076E+00 -0.1269056669E+00 + -0.6761360877E-01 0.5288176291E+00 0.8460380104E+00 + 0.3403349747E+00 -0.7848932847E+00 0.5177978724E+00 + Determinant of Hessian: -0.1316631531E-05 + Ellipticity of electron density: -1.724069 + eta index: 0.154164 + + ---------------- CP 31, Type (3,+1) ---------------- + Position (Bohr): -2.846103718341 -2.902628512461 -1.485118323566 + Position (Angstrom): -1.506093227612 -1.536004860512 -0.785890772326 + Density of all electrons: 0.7920751694E-02 + Density of Alpha electrons: 0.3960375847E-02 + Density of Beta electrons: 0.3960375847E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7162159236E-02 + G(r) in X,Y,Z: 0.2337803382E-02 0.1254745576E-02 0.3569610279E-02 + Hamiltonian kinetic energy K(r): -0.1443313471E-02 + Potential energy density V(r): -0.5718845765E-02 + Energy density E(r) or H(r): 0.1443313471E-02 + Laplacian of electron density: 0.3442189083E-01 + Electron localization function (ELF): 0.1562733320E-01 + Localized orbital locator (LOL): 0.1120374610E+00 + Local information entropy: 0.3001468420E-03 + Reduced density gradient (RDG): 0.1280973666E-14 + Reduced density gradient with promolecular approximation: 0.3506109578E+00 + Sign(lambda2)*rho: 0.7920751694E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1315782307E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8451285992E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6329112434E-03 + Wavefunction value for orbital 1 : -0.1079288785E-04 + Average local ionization energy (ALIE): 0.4046015862E+00 + Delta-g (under promolecular approximation): 0.1657083967E-01 + Delta-g (under Hirshfeld partition): 0.1483910252E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4718134479E+02 + ESP from electrons: -0.4115582768E+02 + Total ESP: 0.6025517104E+01 a.u. ( 0.1639627E+03 eV, 0.3781072E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1040834086E-16 0.3740497495E-17 -0.7155734338E-17 + Norm of gradient is: 0.1317305640E-16 + + Components of Laplacian in x/y/z are: + 0.1099123669E-01 0.1278720569E-02 0.2215193357E-01 + Total: 0.3442189083E-01 + + Hessian matrix: + 0.1099123669E-01 0.1027518297E-01 -0.1016047667E-01 + 0.1027518297E-01 0.1278720569E-02 -0.1814477554E-02 + -0.1016047667E-01 -0.1814477554E-02 0.2215193357E-01 + Eigenvalues of Hessian: -0.5862298086E-02 0.1035460004E-01 0.2992958888E-01 + Eigenvectors(columns) of Hessian: + 0.5822236084E+00 0.5896279858E+00 -0.5597807680E+00 + -0.7972237355E+00 0.5491326744E+00 -0.2507740446E+00 + 0.1595305154E+00 0.5922770841E+00 0.7897834326E+00 + Determinant of Hessian: -0.1816778481E-05 + Ellipticity of electron density: -1.566154 + eta index: 0.195870 + + ---------------- CP 32, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 7(C ) + Position (Bohr): 4.023880418468 -3.741905043000 -2.050409567691 + Position (Angstrom): 2.129345816852 -1.980130874119 -1.085030016240 + Density of all electrons: 0.3110329508E+00 + Density of Alpha electrons: 0.1555164754E+00 + Density of Beta electrons: 0.1555164754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1888023388E+00 + G(r) in X,Y,Z: 0.6711167147E-01 0.7019035321E-01 0.5150031411E-01 + Hamiltonian kinetic energy K(r): 0.4279766175E+00 + Potential energy density V(r): -0.6167789563E+00 + Energy density E(r) or H(r): -0.4279766175E+00 + Laplacian of electron density: -0.9566971149E+00 + Electron localization function (ELF): 0.8250050534E+00 + Localized orbital locator (LOL): 0.6846812072E+00 + Local information entropy: 0.7649897445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3110329508E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2622834957E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1103732992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1298076347E-01 + Wavefunction value for orbital 1 : 0.2255948179E-05 + Average local ionization energy (ALIE): 0.6689143415E+00 + Delta-g (under promolecular approximation): 0.3352135235E+00 + Delta-g (under Hirshfeld partition): 0.4755888703E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5206784113E+02 + ESP from electrons: -0.4573164957E+02 + Total ESP: 0.6336191564E+01 a.u. ( 0.1724165E+03 eV, 0.3976024E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9020562075E-16 -0.1873501354E-15 -0.7372574773E-16 + Norm of gradient is: 0.2206187053E-15 + + Components of Laplacian in x/y/z are: + -0.2877397395E+00 -0.6369487854E+00 -0.3200858998E-01 + Total: -0.9566971149E+00 + + Hessian matrix: + -0.2877397395E+00 -0.5182063980E-01 -0.4132410077E+00 + -0.5182063980E-01 -0.6369487854E+00 0.9884898375E-01 + -0.4132410077E+00 0.9884898375E-01 -0.3200858998E-01 + Eigenvalues of Hessian: -0.6546892652E+00 -0.5878959708E+00 0.2858881211E+00 + Eigenvectors(columns) of Hessian: + 0.1424892293E+00 -0.7966377934E+00 -0.5874223742E+00 + -0.9585514825E+00 -0.2590008688E+00 0.1187333369E+00 + 0.2467303687E+00 -0.5461563660E+00 0.8005231721E+00 + Determinant of Hessian: 0.1100352448E+00 + Ellipticity of electron density: 0.113614 + eta index: 2.290019 + + ---------------- CP 33, Type (3,-1) ---------------- + Connected atoms: 49(N ) -- 50(N ) + Position (Bohr): -1.003484146585 -4.233146007755 -6.724668159957 + Position (Angstrom): -0.531020941875 -2.240084397729 -3.558541141134 + Density of all electrons: 0.5517915931E+00 + Density of Alpha electrons: 0.2758957966E+00 + Density of Beta electrons: 0.2758957966E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5361094377E+00 + G(r) in X,Y,Z: 0.2536026833E+00 0.1765424894E+00 0.1059642651E+00 + Hamiltonian kinetic energy K(r): 0.8787862136E+00 + Potential energy density V(r): -0.1414895651E+01 + Energy density E(r) or H(r): -0.8787862136E+00 + Laplacian of electron density: -0.1370707104E+01 + Electron localization function (ELF): 0.7980789775E+00 + Localized orbital locator (LOL): 0.6653402260E+00 + Local information entropy: 0.1242527852E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5517915931E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4344779618E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1513761409E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1361897319E-01 + Wavefunction value for orbital 1 : -0.1308146804E-05 + Average local ionization energy (ALIE): 0.8438455614E+00 + Delta-g (under promolecular approximation): 0.8080329042E+00 + Delta-g (under Hirshfeld partition): 0.1090405809E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4499027786E+02 + ESP from electrons: -0.3954861996E+02 + Total ESP: 0.5441657903E+01 a.u. ( 0.1480750E+03 eV, 0.3414695E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5048045315E-15 0.3478987931E-14 0.3918740332E-14 + Norm of gradient is: 0.5264476273E-14 + + Components of Laplacian in x/y/z are: + -0.1079989940E+01 -0.4012970649E+00 0.1105799012E+00 + Total: -0.1370707104E+01 + + Hessian matrix: + -0.1079989940E+01 -0.5756855243E-01 -0.8478860642E-01 + -0.5756855243E-01 -0.4012970649E+00 0.8719752428E+00 + -0.8478860642E-01 0.8719752428E+00 0.1105799012E+00 + Eigenvalues of Hessian: -0.1086350493E+01 -0.1053426604E+01 0.7690699936E+00 + Eigenvectors(columns) of Hessian: + -0.9879179431E+00 0.1447826298E+00 -0.5528225551E-01 + 0.8331482088E-01 0.7969386139E+00 0.5982871269E+00 + -0.1306781477E+00 -0.5864527566E+00 0.7993724951E+00 + Determinant of Hessian: 0.8801164029E+00 + Ellipticity of electron density: 0.031254 + eta index: 1.412551 + + ---------------- CP 34, Type (3,-1) ---------------- + Connected atoms: 17(H ) -- 18(H ) + Position (Bohr): 7.047624062176 -4.833553496393 -5.788731395736 + Position (Angstrom): 3.729442044715 -2.557806357972 -3.063264734662 + Density of all electrons: 0.1239451460E-01 + Density of Alpha electrons: 0.6197257300E-02 + Density of Beta electrons: 0.6197257300E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9944398559E-02 + G(r) in X,Y,Z: 0.8168914566E-03 0.6230667397E-02 0.2896839705E-02 + Hamiltonian kinetic energy K(r): -0.1977214371E-02 + Potential energy density V(r): -0.7967184188E-02 + Energy density E(r) or H(r): 0.1977214371E-02 + Laplacian of electron density: 0.4768645172E-01 + Electron localization function (ELF): 0.3536459861E-01 + Localized orbital locator (LOL): 0.1608368865E+00 + Local information entropy: 0.4495662056E-03 + Reduced density gradient (RDG): 0.4083874840E-15 + Reduced density gradient with promolecular approximation: 0.9788844833E-01 + Sign(lambda2)*rho: -0.1239451460E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2345664625E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1185387287E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3676422573E-03 + Wavefunction value for orbital 1 : -0.1298974782E-07 + Average local ionization energy (ALIE): 0.4931726182E+00 + Delta-g (under promolecular approximation): 0.3588138331E-01 + Delta-g (under Hirshfeld partition): 0.2444199988E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3434705098E+02 + ESP from electrons: -0.3138919960E+02 + Total ESP: 0.2957851382E+01 a.u. ( 0.8048723E+02 eV, 0.1856081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-18 -0.6071532166E-17 0.4770489559E-17 + Norm of gradient is: 0.7733637732E-17 + + Components of Laplacian in x/y/z are: + -0.8001687778E-02 0.4364016271E-01 0.1204797679E-01 + Total: 0.4768645172E-01 + + Hessian matrix: + -0.8001687778E-02 0.1465471583E-01 -0.1233807355E-01 + 0.1465471583E-01 0.4364016271E-01 -0.3557240730E-01 + -0.1233807355E-01 -0.3557240730E-01 0.1204797679E-01 + Eigenvalues of Hessian: -0.1422756805E-01 -0.9412023853E-02 0.7132604363E-01 + Eigenvectors(columns) of Hessian: + 0.7869042216E+00 -0.5712976691E+00 -0.2332396177E+00 + 0.1660556869E+00 0.5600810062E+00 -0.8116247750E+00 + 0.5943124219E+00 0.5999401969E+00 0.5355973351E+00 + Determinant of Hessian: 0.9551285470E-05 + Ellipticity of electron density: 0.511637 + eta index: 0.199472 + + ---------------- CP 35, Type (3,+1) ---------------- + Position (Bohr): -1.225123608699 -1.176086397217 3.674020364290 + Position (Angstrom): -0.648307494263 -0.622358119460 1.944207849176 + Density of all electrons: 0.6275257660E-02 + Density of Alpha electrons: 0.3137628830E-02 + Density of Beta electrons: 0.3137628830E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6568085668E-02 + G(r) in X,Y,Z: 0.3701137088E-02 0.1012254288E-02 0.1854694293E-02 + Hamiltonian kinetic energy K(r): -0.1689116915E-02 + Potential energy density V(r): -0.4878968753E-02 + Energy density E(r) or H(r): 0.1689116915E-02 + Laplacian of electron density: 0.3302881033E-01 + Electron localization function (ELF): 0.8609044518E-02 + Localized orbital locator (LOL): 0.8536206758E-01 + Local information entropy: 0.2430876026E-03 + Reduced density gradient (RDG): 0.3755881567E-15 + Reduced density gradient with promolecular approximation: 0.9704940542E-01 + Sign(lambda2)*rho: 0.6275257660E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1226748753E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1426216561E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6493704848E-03 + Wavefunction value for orbital 1 : -0.4251351845E-04 + Average local ionization energy (ALIE): 0.4590919889E+00 + Delta-g (under promolecular approximation): 0.2156854313E-01 + Delta-g (under Hirshfeld partition): 0.1197305646E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4798549052E+02 + ESP from electrons: -0.4218629668E+02 + Total ESP: 0.5799193833E+01 a.u. ( 0.1578041E+03 eV, 0.3639052E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.2168404345E-18 0.1897353802E-17 + Norm of gradient is: 0.2439454888E-17 + + Components of Laplacian in x/y/z are: + 0.2426545823E-01 0.1061415327E-02 0.7701936776E-02 + Total: 0.3302881033E-01 + + Hessian matrix: + 0.2426545823E-01 0.1195989332E-01 0.7548556304E-02 + 0.1195989332E-01 0.1061415327E-02 0.6659986106E-02 + 0.7548556304E-02 0.6659986106E-02 0.7701936776E-02 + Eigenvalues of Hessian: -0.5012069281E-02 0.5068125891E-02 0.3297275372E-01 + Eigenvectors(columns) of Hessian: + 0.2929634577E+00 0.4418211899E+00 0.8479188927E+00 + -0.9073832355E+00 -0.1510588571E+00 0.3922204553E+00 + 0.3013769671E+00 -0.8842936491E+00 0.3566464157E+00 + Determinant of Hessian: -0.8375672326E-06 + Ellipticity of electron density: -1.988939 + eta index: 0.152006 + + ---------------- CP 36, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 55(H ) + Position (Bohr): -0.922167321467 -0.446521083247 5.790385059327 + Position (Angstrom): -0.487989931160 -0.236288781442 3.064139815749 + Density of all electrons: 0.2139607490E-01 + Density of Alpha electrons: 0.1069803745E-01 + Density of Beta electrons: 0.1069803745E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1029155235E-01 + G(r) in X,Y,Z: 0.6913301977E-02 0.4704288845E-03 0.2907821488E-02 + Hamiltonian kinetic energy K(r): 0.6870124705E-03 + Potential energy density V(r): -0.1097856482E-01 + Energy density E(r) or H(r): -0.6870124705E-03 + Laplacian of electron density: 0.3841815952E-01 + Electron localization function (ELF): 0.1744006843E+00 + Localized orbital locator (LOL): 0.3150950206E+00 + Local information entropy: 0.7337418492E-03 + Reduced density gradient (RDG): 0.3362527184E-15 + Reduced density gradient with promolecular approximation: 0.4849251315E+00 + Sign(lambda2)*rho: -0.2139607490E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2600736570E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3383757807E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5199058051E-03 + Wavefunction value for orbital 1 : 0.7210145416E-04 + Average local ionization energy (ALIE): 0.3652487104E+00 + Delta-g (under promolecular approximation): 0.3268286348E-01 + Delta-g (under Hirshfeld partition): 0.3659774080E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4252910830E+02 + ESP from electrons: -0.3818750656E+02 + Total ESP: 0.4341601737E+01 a.u. ( 0.1181410E+03 eV, 0.2724399E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-17 0.3903127821E-17 -0.1105886216E-16 + Norm of gradient is: 0.1185504553E-16 + + Components of Laplacian in x/y/z are: + 0.5437332140E-01 -0.2017066154E-01 0.4215499655E-02 + Total: 0.3841815952E-01 + + Hessian matrix: + 0.5437332140E-01 0.1018226580E-01 -0.4197963535E-01 + 0.1018226580E-01 -0.2017066154E-01 -0.5369201646E-02 + -0.4197963535E-01 -0.5369201646E-02 0.4215499655E-02 + Eigenvalues of Hessian: -0.2156228795E-01 -0.1954218030E-01 0.7952262777E-01 + Eigenvectors(columns) of Hessian: + -0.1857383357E+00 0.4676162845E+00 -0.8641968995E+00 + 0.9776140789E+00 0.1764251538E+00 -0.1146511138E+00 + -0.9885334311E-01 0.8661461629E+00 0.4899171777E+00 + Determinant of Hessian: 0.3350877720E-04 + Ellipticity of electron density: 0.103372 + eta index: 0.271147 + + ---------------- CP 37, Type (3,+1) ---------------- + Position (Bohr): 6.525190573569 -4.329673533258 -5.253463200793 + Position (Angstrom): 3.452982148332 -2.291164564450 -2.780013004177 + Density of all electrons: 0.1082517447E-01 + Density of Alpha electrons: 0.5412587234E-02 + Density of Beta electrons: 0.5412587234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1202543956E-01 + G(r) in X,Y,Z: 0.1877341922E-02 0.6361432773E-02 0.3786664860E-02 + Hamiltonian kinetic energy K(r): -0.4524909960E-02 + Potential energy density V(r): -0.7500529596E-02 + Energy density E(r) or H(r): 0.4524909960E-02 + Laplacian of electron density: 0.6620139806E-01 + Electron localization function (ELF): 0.1571984792E-01 + Localized orbital locator (LOL): 0.1122798630E+00 + Local information entropy: 0.3979538775E-03 + Reduced density gradient (RDG): 0.7277490216E-15 + Reduced density gradient with promolecular approximation: 0.1876031781E+00 + Sign(lambda2)*rho: 0.1082517447E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2811478145E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7437647449E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5586632406E-03 + Wavefunction value for orbital 1 : -0.6446313940E-06 + Average local ionization energy (ALIE): 0.5665927133E+00 + Delta-g (under promolecular approximation): 0.3617184006E-01 + Delta-g (under Hirshfeld partition): 0.2118769598E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742465934E+02 + ESP from electrons: -0.3418060472E+02 + Total ESP: 0.3244054619E+01 a.u. ( 0.8827522E+02 eV, 0.2035677E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.1214306433E-16 -0.1734723476E-17 + Norm of gradient is: 0.1235990477E-16 + + Components of Laplacian in x/y/z are: + 0.1840245088E-02 0.4429652974E-01 0.2006462323E-01 + Total: 0.6620139806E-01 + + Hessian matrix: + 0.1840245088E-02 0.4935134267E-02 -0.1657288612E-01 + 0.4935134267E-02 0.4429652974E-01 -0.2398353741E-01 + -0.1657288612E-01 -0.2398353741E-01 0.2006462323E-01 + Eigenvalues of Hessian: -0.9535619426E-02 0.1380988711E-01 0.6192713038E-01 + Eigenvectors(columns) of Hessian: + -0.7812363015E+00 -0.5850726507E+00 -0.2176231484E+00 + -0.1928819771E+00 0.5578130365E+00 -0.8072429369E+00 + -0.5936887941E+00 0.5886719033E+00 0.5486337631E+00 + Determinant of Hessian: -0.8154925424E-05 + Ellipticity of electron density: -1.690492 + eta index: 0.153981 + + ---------------- CP 38, Type (3,-1) ---------------- + Connected atoms: 48(N ) -- 49(N ) + Position (Bohr): -1.194469036627 -2.794522901841 -4.775572260628 + Position (Angstrom): -0.632085793312 -1.478797835001 -2.527124009345 + Density of all electrons: 0.5246096484E+00 + Density of Alpha electrons: 0.2623048242E+00 + Density of Beta electrons: 0.2623048242E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4774784348E+00 + G(r) in X,Y,Z: 0.2248700292E+00 0.1591872069E+00 0.9342119869E-01 + Hamiltonian kinetic energy K(r): 0.7920434331E+00 + Potential energy density V(r): -0.1269521868E+01 + Energy density E(r) or H(r): -0.7920434331E+00 + Laplacian of electron density: -0.1258259993E+01 + Electron localization function (ELF): 0.8080793755E+00 + Localized orbital locator (LOL): 0.6723449507E+00 + Local information entropy: 0.1190921245E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5246096484E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4174609638E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1639675803E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1768883893E-01 + Wavefunction value for orbital 1 : -0.4236247839E-06 + Average local ionization energy (ALIE): 0.8389542250E+00 + Delta-g (under promolecular approximation): 0.7828316870E+00 + Delta-g (under Hirshfeld partition): 0.1047029471E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166150738E+02 + ESP from electrons: -0.4473993022E+02 + Total ESP: 0.6921577157E+01 a.u. ( 0.1883457E+03 eV, 0.4343359E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1804112415E-15 -0.8604228441E-15 -0.1092875790E-14 + Norm of gradient is: 0.1402588029E-14 + + Components of Laplacian in x/y/z are: + -0.1015130568E+01 -0.3914603183E+00 0.1483308933E+00 + Total: -0.1258259993E+01 + + Hessian matrix: + -0.1015130568E+01 -0.1115772924E+00 -0.1589165667E+00 + -0.1115772924E+00 -0.3914603183E+00 0.8350596058E+00 + -0.1589165667E+00 0.8350596058E+00 0.1483308933E+00 + Eigenvalues of Hessian: -0.1036449597E+01 -0.9988699039E+00 0.7770595076E+00 + Eigenvectors(columns) of Hessian: + -0.9903798036E+00 0.8688261849E-01 -0.1076998389E+00 + 0.7559117982E-02 0.8111215414E+00 0.5848287825E+00 + -0.1381691153E+00 -0.5783884990E+00 0.8039751488E+00 + Determinant of Hessian: 0.8044728531E+00 + Ellipticity of electron density: 0.037622 + eta index: 1.333810 + + ---------------- CP 39, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 55(H ) + Position (Bohr): 0.611047480162 -0.268858585840 4.919788850429 + Position (Angstrom): 0.323352401281 -0.142273836582 2.603440142102 + Density of all electrons: 0.3379399788E+00 + Density of Alpha electrons: 0.1689699894E+00 + Density of Beta electrons: 0.1689699894E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6971594965E-01 + G(r) in X,Y,Z: 0.2316338120E-01 0.2163216004E-01 0.2492040841E-01 + Hamiltonian kinetic energy K(r): 0.6308714700E+00 + Potential energy density V(r): -0.7005874197E+00 + Energy density E(r) or H(r): -0.6308714700E+00 + Laplacian of electron density: -0.2244622082E+01 + Electron localization function (ELF): 0.9785334557E+00 + Localized orbital locator (LOL): 0.8710105078E+00 + Local information entropy: 0.8210089968E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3379399788E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2172662448E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1302758960E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3597700660E-01 + Wavefunction value for orbital 1 : -0.4814339925E-05 + Average local ionization energy (ALIE): 0.5988519775E+00 + Delta-g (under promolecular approximation): 0.4968358535E+00 + Delta-g (under Hirshfeld partition): 0.7486396211E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4847551014E+02 + ESP from electrons: -0.4135221251E+02 + Total ESP: 0.7123297629E+01 a.u. ( 0.1938348E+03 eV, 0.4469940E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3122502257E-16 -0.2428612866E-16 0.5551115123E-16 + Norm of gradient is: 0.6816381731E-16 + + Components of Laplacian in x/y/z are: + 0.8717087065E-01 -0.1728541989E+01 -0.6032509627E+00 + Total: -0.2244622082E+01 + + Hessian matrix: + 0.8717087065E-01 -0.4268239711E+00 -0.1498210295E+01 + -0.4268239711E+00 -0.1728541989E+01 0.3346901922E+00 + -0.1498210295E+01 0.3346901922E+00 -0.6032509627E+00 + Eigenvalues of Hessian: -0.1823871588E+01 -0.1794989627E+01 0.1374239133E+01 + Eigenvectors(columns) of Hessian: + -0.2168564163E+00 0.5988812557E+00 -0.7709179829E+00 + -0.9762023611E+00 -0.1318248455E+00 0.1721951226E+00 + 0.1498287281E-02 0.7899135723E+00 0.6132163594E+00 + Determinant of Hessian: 0.4499026101E+01 + Ellipticity of electron density: 0.016090 + eta index: 1.327186 + + ---------------- CP 40, Type (3,-1) ---------------- + Position (Bohr): -1.424949448024 -1.163043827882 0.429367455164 + Position (Angstrom): -0.754050774583 -0.615456288997 0.227211472376 + Density of all electrons: 0.3797180360E-01 + Density of Alpha electrons: 0.1898590180E-01 + Density of Beta electrons: 0.1898590180E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3645980037E-01 + G(r) in X,Y,Z: 0.1664479592E-01 0.1294164317E-01 0.6873361280E-02 + Hamiltonian kinetic energy K(r): -0.2144135479E-02 + Potential energy density V(r): -0.3431566489E-01 + Energy density E(r) or H(r): 0.2144135479E-02 + Laplacian of electron density: 0.1544157434E+00 + Electron localization function (ELF): 0.1023839259E+00 + Localized orbital locator (LOL): 0.2525171639E+00 + Local information entropy: 0.1223257838E-02 + Reduced density gradient (RDG): 0.1614154163E-14 + Reduced density gradient with promolecular approximation: 0.2094566129E+00 + Sign(lambda2)*rho: -0.3797180360E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3231391240E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4163075754E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6505777667E-02 + Wavefunction value for orbital 1 : -0.5308851865E-05 + Average local ionization energy (ALIE): 0.5645842178E+00 + Delta-g (under promolecular approximation): 0.7454960448E-01 + Delta-g (under Hirshfeld partition): 0.8744432881E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6055245710E+02 + ESP from electrons: -0.4946542342E+02 + Total ESP: 0.1108703368E+02 a.u. ( 0.3016935E+03 eV, 0.6957225E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8847089727E-16 -0.7112366252E-16 0.4857225733E-16 + Norm of gradient is: 0.1234703981E-15 + + Components of Laplacian in x/y/z are: + 0.9818227460E-01 0.5620386053E-01 0.2960828034E-04 + Total: 0.1544157434E+00 + + Hessian matrix: + 0.9818227460E-01 0.1180722579E+00 -0.8300071023E-01 + 0.1180722579E+00 0.5620386053E-01 -0.7301041945E-01 + -0.8300071023E-01 -0.7301041945E-01 0.2960828034E-04 + Eigenvalues of Hessian: -0.5027106823E-01 -0.4195576745E-01 0.2466425791E+00 + Eigenvectors(columns) of Hessian: + 0.1011083858E+00 -0.7098598181E+00 -0.6970481568E+00 + 0.4839267204E+00 0.6472573080E+00 -0.5889591722E+00 + 0.8692479644E+00 -0.2777715173E+00 0.4089632753E+00 + Determinant of Hessian: 0.5202089699E-03 + Ellipticity of electron density: 0.198192 + eta index: 0.203822 + + ---------------- CP 41, Type (3,-1) ---------------- + Position (Bohr): 1.820953559613 -1.674096741036 -0.686511478534 + Position (Angstrom): 0.963607125860 -0.885893844203 -0.363286229463 + Density of all electrons: 0.5197109593E-01 + Density of Alpha electrons: 0.2598554797E-01 + Density of Beta electrons: 0.2598554797E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4649433911E-01 + G(r) in X,Y,Z: 0.1595319259E-01 0.2562640997E-01 0.4914736558E-02 + Hamiltonian kinetic energy K(r): 0.2293857786E-02 + Potential energy density V(r): -0.4878819690E-01 + Energy density E(r) or H(r): -0.2293857786E-02 + Laplacian of electron density: 0.1768019253E+00 + Electron localization function (ELF): 0.1664513830E+00 + Localized orbital locator (LOL): 0.3088973549E+00 + Local information entropy: 0.1615146502E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2628074009E+00 + Sign(lambda2)*rho: -0.5197109593E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4553728499E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4106686415E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5480775397E-02 + Wavefunction value for orbital 1 : -0.2382230641E-05 + Average local ionization energy (ALIE): 0.5735375878E+00 + Delta-g (under promolecular approximation): 0.7572119570E-01 + Delta-g (under Hirshfeld partition): 0.1141683541E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6252983586E+02 + ESP from electrons: -0.5076771347E+02 + Total ESP: 0.1176212239E+02 a.u. ( 0.3200636E+03 eV, 0.7380849E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1344410694E-16 0.2081668171E-16 -0.2168404345E-17 + Norm of gradient is: 0.2487529349E-16 + + Components of Laplacian in x/y/z are: + 0.6142438702E-01 0.1749116927E+00 -0.5953415439E-01 + Total: 0.1768019253E+00 + + Hessian matrix: + 0.6142438702E-01 -0.1624588135E+00 -0.1870807765E-02 + -0.1624588135E+00 0.1749116927E+00 0.5965528049E-02 + -0.1870807765E-02 0.5965528049E-02 -0.5953415439E-01 + Eigenvalues of Hessian: -0.6022427640E-01 -0.5332636574E-01 0.2903525674E+00 + Eigenvectors(columns) of Hessian: + 0.2288822812E+00 0.7827337035E+00 -0.5787407458E+00 + 0.1823977063E+00 0.5495095864E+00 0.8153344658E+00 + -0.9562133538E+00 0.2921765971E+00 0.1699582446E-01 + Determinant of Hessian: 0.9324794041E-03 + Ellipticity of electron density: 0.129353 + eta index: 0.207418 + + ---------------- CP 42, Type (3,-1) ---------------- + Connected atoms: 7(C ) -- 8(C ) + Position (Bohr): 4.850555339220 -2.780608483369 -3.619764021909 + Position (Angstrom): 2.566803345739 -1.471434641843 -1.915496629241 + Density of all electrons: 0.2995728271E+00 + Density of Alpha electrons: 0.1497864135E+00 + Density of Beta electrons: 0.1497864135E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7850543538E-01 + G(r) in X,Y,Z: 0.3748339313E-01 0.1474289580E-01 0.2627914645E-01 + Hamiltonian kinetic energy K(r): 0.2748540324E+00 + Potential energy density V(r): -0.3533594678E+00 + Energy density E(r) or H(r): -0.2748540324E+00 + Laplacian of electron density: -0.7853943880E+00 + Electron localization function (ELF): 0.9600904350E+00 + Localized orbital locator (LOL): 0.8306629633E+00 + Local information entropy: 0.7408781819E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2995728271E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2088389811E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3536992515E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9383624014E-02 + Wavefunction value for orbital 1 : -0.4921938217E-06 + Average local ionization energy (ALIE): 0.5667729224E+00 + Delta-g (under promolecular approximation): 0.3788564103E+00 + Delta-g (under Hirshfeld partition): 0.5465469895E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4938703195E+02 + ESP from electrons: -0.4395285867E+02 + Total ESP: 0.5434173274E+01 a.u. ( 0.1478714E+03 eV, 0.3409998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8500145032E-16 0.1214306433E-16 -0.3642919300E-16 + Norm of gradient is: 0.9327264696E-16 + + Components of Laplacian in x/y/z are: + -0.5357913034E+00 0.1501981903E-01 -0.2646229037E+00 + Total: -0.7853943880E+00 + + Hessian matrix: + -0.5357913034E+00 0.1564817078E+00 -0.6916047582E-01 + 0.1564817078E+00 0.1501981903E-01 -0.4392048859E+00 + -0.6916047582E-01 -0.4392048859E+00 -0.2646229037E+00 + Eigenvalues of Hessian: -0.6134049165E+00 -0.5390999511E+00 0.3671104796E+00 + Eigenvectors(columns) of Hessian: + 0.6006142880E+00 -0.7784809739E+00 -0.1822905654E+00 + -0.5530829518E+00 -0.2398908743E+00 -0.7978418495E+00 + -0.5773748570E+00 -0.5800170184E+00 0.5746464416E+00 + Determinant of Hessian: 0.1213985018E+00 + Ellipticity of electron density: 0.137832 + eta index: 1.670900 + + ---------------- CP 43, Type (3,-1) ---------------- + Connected atoms: 26(O ) -- 36(S ) + Position (Bohr): -2.626020754917 0.911968953376 4.389648820102 + Position (Angstrom): -1.389630338861 0.482593187178 2.322902119465 + Density of all electrons: 0.8052391967E-02 + Density of Alpha electrons: 0.4026195983E-02 + Density of Beta electrons: 0.4026195983E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5417178495E-02 + G(r) in X,Y,Z: 0.7028756567E-03 0.1859615751E-02 0.2854687087E-02 + Hamiltonian kinetic energy K(r): -0.3820043667E-03 + Potential energy density V(r): -0.5035174128E-02 + Energy density E(r) or H(r): 0.3820043667E-03 + Laplacian of electron density: 0.2319673145E-01 + Electron localization function (ELF): 0.2845773645E-01 + Localized orbital locator (LOL): 0.1463665143E+00 + Local information entropy: 0.3046542840E-03 + Reduced density gradient (RDG): 0.1223416677E-14 + Reduced density gradient with promolecular approximation: 0.1161816498E+00 + Sign(lambda2)*rho: -0.8052391967E-02 + Sign(lambda2)*rho with promolecular approximation: -0.7182691082E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2464937625E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3552725701E-03 + Wavefunction value for orbital 1 : 0.9671456736E-04 + Average local ionization energy (ALIE): 0.3391789905E+00 + Delta-g (under promolecular approximation): 0.1514243339E-01 + Delta-g (under Hirshfeld partition): 0.1633745618E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4438166241E+02 + ESP from electrons: -0.3967566510E+02 + Total ESP: 0.4705997315E+01 a.u. ( 0.1280567E+03 eV, 0.2953060E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1355252716E-17 0.7697835425E-17 -0.9649399335E-17 + Norm of gradient is: 0.1241790190E-16 + + Components of Laplacian in x/y/z are: + -0.2598546577E-02 0.8629504170E-02 0.1716577385E-01 + Total: 0.2319673145E-01 + + Hessian matrix: + -0.2598546577E-02 0.5006125044E-02 -0.6154581914E-02 + 0.5006125044E-02 0.8629504170E-02 -0.1732026729E-01 + -0.6154581914E-02 -0.1732026729E-01 0.1716577385E-01 + Eigenvalues of Hessian: -0.4974929126E-02 -0.4355659352E-02 0.3252731993E-01 + Eigenvectors(columns) of Hessian: + -0.2292036806E+00 0.9481262615E+00 -0.2202776999E+00 + 0.7965623201E+00 0.5264121629E-01 -0.6022602199E+00 + 0.5594230447E+00 0.3135051747E+00 0.7673072152E+00 + Determinant of Hessian: 0.7048376368E-06 + Ellipticity of electron density: 0.142176 + eta index: 0.152946 + + ---------------- CP 44, Type (3,-1) ---------------- + Position (Bohr): 1.037646309577 -0.160691480040 1.865832110381 + Position (Angstrom): 0.549098780006 -0.085034269224 0.987355832185 + Density of all electrons: 0.3358310517E-01 + Density of Alpha electrons: 0.1679155259E-01 + Density of Beta electrons: 0.1679155259E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2878299175E-01 + G(r) in X,Y,Z: 0.4695755539E-02 0.3997117861E-02 0.2009011835E-01 + Hamiltonian kinetic energy K(r): -0.8848727638E-03 + Potential energy density V(r): -0.2789811899E-01 + Energy density E(r) or H(r): 0.8848727638E-03 + Laplacian of electron density: 0.1186714581E+00 + Electron localization function (ELF): 0.1083496857E+00 + Localized orbital locator (LOL): 0.2585520885E+00 + Local information entropy: 0.1096820933E-02 + Reduced density gradient (RDG): 0.3250805551E-15 + Reduced density gradient with promolecular approximation: 0.1731074464E+00 + Sign(lambda2)*rho: -0.3358310517E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2913617132E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9109359064E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4410833768E-02 + Wavefunction value for orbital 1 : -0.2724566469E-05 + Average local ionization energy (ALIE): 0.5347462400E+00 + Delta-g (under promolecular approximation): 0.6286163158E-01 + Delta-g (under Hirshfeld partition): 0.7402725198E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5999783202E+02 + ESP from electrons: -0.4922055693E+02 + Total ESP: 0.1077727508E+02 a.u. ( 0.2932646E+03 eV, 0.6762848E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-18 0.0000000000E+00 -0.1647987302E-16 + Norm of gradient is: 0.1650268255E-16 + + Components of Laplacian in x/y/z are: + -0.1640209180E-01 -0.2567644524E-01 0.1607499951E+00 + Total: 0.1186714581E+00 + + Hessian matrix: + -0.1640209180E-01 -0.1416713526E-01 0.6494575199E-01 + -0.1416713526E-01 -0.2567644524E-01 -0.4081890575E-01 + 0.6494575199E-01 -0.4081890575E-01 0.1607499951E+00 + Eigenvalues of Hessian: -0.3782126314E-01 -0.3414384921E-01 0.1906365704E+00 + Eigenvectors(columns) of Hessian: + 0.9419519963E+00 0.1388572404E+00 0.3056879184E+00 + 0.2049258641E+00 -0.9589831533E+00 -0.1958486707E+00 + -0.2659545580E+00 -0.2471234072E+00 0.9317715357E+00 + Determinant of Hessian: 0.2461811098E-03 + Ellipticity of electron density: 0.107704 + eta index: 0.198395 + + ---------------- CP 45, Type (3,-1) ---------------- + Position (Bohr): -0.453222962839 -1.060982472046 -2.452875680490 + Position (Angstrom): -0.239835263392 -0.561447745374 -1.298005911293 + Density of all electrons: 0.5757430845E-01 + Density of Alpha electrons: 0.2878715422E-01 + Density of Beta electrons: 0.2878715422E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778462105E-01 + G(r) in X,Y,Z: 0.1097784111E-01 0.1870437958E-01 0.2810240036E-01 + Hamiltonian kinetic energy K(r): 0.3734435025E-02 + Potential energy density V(r): -0.6151905608E-01 + Energy density E(r) or H(r): -0.3734435025E-02 + Laplacian of electron density: 0.2162007441E+00 + Electron localization function (ELF): 0.1538923577E+00 + Localized orbital locator (LOL): 0.2990085417E+00 + Local information entropy: 0.1767923382E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1991851660E+00 + Sign(lambda2)*rho: -0.5757430845E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5203961768E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1420635610E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6347048116E-02 + Wavefunction value for orbital 1 : 0.1815453159E-05 + Average local ionization energy (ALIE): 0.5828807978E+00 + Delta-g (under promolecular approximation): 0.9858978018E-01 + Delta-g (under Hirshfeld partition): 0.1334273086E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6199725149E+02 + ESP from electrons: -0.5005322264E+02 + Total ESP: 0.1194402885E+02 a.u. ( 0.3250136E+03 eV, 0.7494998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-17 0.3122502257E-16 -0.5204170428E-17 + Norm of gradient is: 0.3184528986E-16 + + Components of Laplacian in x/y/z are: + -0.1200524168E-01 0.6364295036E-01 0.1645630354E+00 + Total: 0.2162007441E+00 + + Hessian matrix: + -0.1200524168E-01 0.8385799344E-01 0.1055570666E+00 + 0.8385799344E-01 0.6364295036E-01 0.1727268571E+00 + 0.1055570666E+00 0.1727268571E+00 0.1645630354E+00 + Eigenvalues of Hessian: -0.6820136776E-01 -0.6053015220E-01 0.3449322641E+00 + Eigenvectors(columns) of Hessian: + 0.5191300747E+00 0.7782848064E+00 0.3532374919E+00 + -0.7820199457E+00 0.2657513789E+00 0.5637561610E+00 + 0.3448895041E+00 -0.5689015422E+00 0.7465937752E+00 + Determinant of Hessian: 0.1423962884E-02 + Ellipticity of electron density: 0.126734 + eta index: 0.197724 + + ---------------- CP 46, Type (3,+1) ---------------- + Position (Bohr): 3.212643453623 -1.317559585665 -2.111382688123 + Position (Angstrom): 1.700057702414 -0.697222506740 -1.117295602050 + Density of all electrons: 0.1789858065E-01 + Density of Alpha electrons: 0.8949290323E-02 + Density of Beta electrons: 0.8949290323E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1758502371E-01 + G(r) in X,Y,Z: 0.2900724636E-02 0.8800155656E-02 0.5884143419E-02 + Hamiltonian kinetic energy K(r): -0.3652389984E-02 + Potential energy density V(r): -0.1393263373E-01 + Energy density E(r) or H(r): 0.3652389984E-02 + Laplacian of electron density: 0.8494965478E-01 + Electron localization function (ELF): 0.3840702954E-01 + Localized orbital locator (LOL): 0.1666432016E+00 + Local information entropy: 0.6253760659E-03 + Reduced density gradient (RDG): 0.6724114946E-15 + Reduced density gradient with promolecular approximation: 0.2794619085E+00 + Sign(lambda2)*rho: 0.1789858065E-01 + Sign(lambda2)*rho with promolecular approximation: 0.3037020634E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5171514078E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1663461499E-02 + Wavefunction value for orbital 1 : 0.5495825758E-05 + Average local ionization energy (ALIE): 0.5060251041E+00 + Delta-g (under promolecular approximation): 0.3859689313E-01 + Delta-g (under Hirshfeld partition): 0.3524877404E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5502757031E+02 + ESP from electrons: -0.4705044205E+02 + Total ESP: 0.7977128261E+01 a.u. ( 0.2170687E+03 eV, 0.5005728E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1170938346E-16 -0.6396792818E-17 -0.1496198998E-16 + Norm of gradient is: 0.2004718842E-16 + + Components of Laplacian in x/y/z are: + -0.8059379268E-04 0.5680357081E-01 0.2822667777E-01 + Total: 0.8494965478E-01 + + Hessian matrix: + -0.8059379268E-04 0.4539186491E-02 -0.1819940163E-01 + 0.4539186491E-02 0.5680357081E-01 -0.4138975700E-01 + -0.1819940163E-01 -0.4138975700E-01 0.2822667777E-01 + Eigenvalues of Hessian: -0.1388415148E-01 0.1019678053E-01 0.8863702574E-01 + Eigenvectors(columns) of Hessian: + -0.7154223575E+00 -0.6797517627E+00 -0.1615809132E+00 + -0.3182581834E+00 0.5229217512E+00 -0.7907367266E+00 + -0.6219988578E+00 0.5142862852E+00 0.5904464732E+00 + Determinant of Hessian: -0.1254866686E-04 + Ellipticity of electron density: -2.361621 + eta index: 0.156641 + + ---------------- CP 47, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 18(H ) + Position (Bohr): 7.368414438341 -2.840192505366 -6.805564743998 + Position (Angstrom): 3.899197001259 -1.502965148417 -3.601349769849 + Density of all electrons: 0.2853137289E+00 + Density of Alpha electrons: 0.1426568645E+00 + Density of Beta electrons: 0.1426568645E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4157841512E-01 + G(r) in X,Y,Z: 0.1609919836E-01 0.7119823545E-02 0.1835939321E-01 + Hamiltonian kinetic energy K(r): 0.3111667357E+00 + Potential energy density V(r): -0.3527451508E+00 + Energy density E(r) or H(r): -0.3111667357E+00 + Laplacian of electron density: -0.1078353282E+01 + Electron localization function (ELF): 0.9864643210E+00 + Localized orbital locator (LOL): 0.8951667963E+00 + Local information entropy: 0.7106551735E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2853137289E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1850147412E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3213469916E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8231604677E-02 + Wavefunction value for orbital 1 : -0.6443464019E-06 + Average local ionization energy (ALIE): 0.4928576312E+00 + Delta-g (under promolecular approximation): 0.2897888314E+00 + Delta-g (under Hirshfeld partition): 0.5140993466E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745868029E+02 + ESP from electrons: -0.3369000854E+02 + Total ESP: 0.3768671754E+01 a.u. ( 0.1025508E+03 eV, 0.2364879E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2081668171E-16 0.1353084311E-15 -0.4857225733E-16 + Norm of gradient is: 0.1452617291E-15 + + Components of Laplacian in x/y/z are: + -0.4938376879E+00 0.6495443616E-01 -0.6494700304E+00 + Total: -0.1078353282E+01 + + Hessian matrix: + -0.4938376879E+00 -0.4190268572E+00 -0.1229153011E+00 + -0.4190268572E+00 0.6495443616E-01 0.2365192870E+00 + -0.1229153011E+00 0.2365192870E+00 -0.6494700304E+00 + Eigenvalues of Hessian: -0.7222153551E+00 -0.7157305827E+00 0.3595926556E+00 + Eigenvectors(columns) of Hessian: + -0.4340294079E+00 -0.7772595986E+00 -0.4555063002E+00 + -0.4632120811E+00 -0.2411229988E+00 0.8528154944E+00 + 0.7726920739E+00 -0.5811430253E+00 0.2553815638E+00 + Determinant of Hessian: 0.1858776210E+00 + Ellipticity of electron density: 0.009060 + eta index: 2.008426 + + ---------------- CP 48, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 56(H ) + Position (Bohr): 2.350927122721 0.791194915644 3.675500701883 + Position (Angstrom): 1.244057057838 0.418682318741 1.944991210094 + Density of all electrons: 0.3399523296E+00 + Density of Alpha electrons: 0.1699761648E+00 + Density of Beta electrons: 0.1699761648E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7196491581E-01 + G(r) in X,Y,Z: 0.2350355654E-01 0.2252066111E-01 0.2594069816E-01 + Hamiltonian kinetic energy K(r): 0.5941880539E+00 + Potential energy density V(r): -0.6661529697E+00 + Energy density E(r) or H(r): -0.5941880539E+00 + Laplacian of electron density: -0.2088892552E+01 + Electron localization function (ELF): 0.9775960537E+00 + Localized orbital locator (LOL): 0.8685351641E+00 + Local information entropy: 0.8251666276E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3399523296E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2153250256E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2681716877E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3748786440E-01 + Wavefunction value for orbital 1 : -0.2897279694E-04 + Average local ionization energy (ALIE): 0.6055614598E+00 + Delta-g (under promolecular approximation): 0.5050936841E+00 + Delta-g (under Hirshfeld partition): 0.7614168436E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5063103098E+02 + ESP from electrons: -0.4273980647E+02 + Total ESP: 0.7891224513E+01 a.u. ( 0.2147311E+03 eV, 0.4951822E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1457167720E-15 -0.2949029909E-15 -0.2983724379E-15 + Norm of gradient is: 0.4441027622E-15 + + Components of Laplacian in x/y/z are: + -0.1252117068E+01 0.7471335850E+00 -0.1583909070E+01 + Total: -0.2088892552E+01 + + Hessian matrix: + -0.1252117068E+01 0.1116708068E+01 -0.2663404536E+00 + 0.1116708068E+01 0.7471335850E+00 -0.6360391185E+00 + -0.2663404536E+00 -0.6360391185E+00 -0.1583909070E+01 + Eigenvalues of Hessian: -0.1763581665E+01 -0.1730564819E+01 0.1405253932E+01 + Eigenvectors(columns) of Hessian: + 0.6671036897E+00 0.6306440642E+00 -0.3965611321E+00 + -0.4475761696E+00 -0.8624559719E-01 -0.8900771143E+00 + -0.5955235005E+00 0.7712650395E+00 0.2247264985E+00 + Determinant of Hessian: 0.4288824302E+01 + Ellipticity of electron density: 0.019079 + eta index: 1.254991 + + ---------------- CP 49, Type (3,-1) ---------------- + Connected atoms: 34(H ) -- 36(S ) + Position (Bohr): -4.631820291592 2.433870587524 5.608122268431 + Position (Angstrom): -2.451053743309 1.287948849205 2.967690500412 + Density of all electrons: 0.3218392989E-02 + Density of Alpha electrons: 0.1609196494E-02 + Density of Beta electrons: 0.1609196494E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2230474945E-02 + G(r) in X,Y,Z: 0.2346215525E-03 0.1588636131E-02 0.4072172611E-03 + Hamiltonian kinetic energy K(r): -0.6219833496E-03 + Potential energy density V(r): -0.1608491595E-02 + Energy density E(r) or H(r): 0.6219833496E-03 + Laplacian of electron density: 0.1140983318E-01 + Electron localization function (ELF): 0.8018457457E-02 + Localized orbital locator (LOL): 0.8282974476E-01 + Local information entropy: 0.1324587237E-03 + Reduced density gradient (RDG): 0.2150675005E-14 + Reduced density gradient with promolecular approximation: 0.6693043173E+00 + Sign(lambda2)*rho: -0.3218392989E-02 + Sign(lambda2)*rho with promolecular approximation: -0.5375314592E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1704866940E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1183792181E-03 + Wavefunction value for orbital 1 : 0.7668895213E-04 + Average local ionization energy (ALIE): 0.3669071007E+00 + Delta-g (under promolecular approximation): 0.7645033208E-02 + Delta-g (under Hirshfeld partition): 0.5920301064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3624611558E+02 + ESP from electrons: -0.3287905005E+02 + Total ESP: 0.3367065536E+01 a.u. ( 0.9162251E+02 eV, 0.2112867E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1165517335E-17 0.5421010862E-17 -0.2154851818E-17 + Norm of gradient is: 0.5948880213E-17 + + Components of Laplacian in x/y/z are: + -0.7920192997E-03 0.1154152406E-01 0.6603284137E-03 + Total: 0.1140983318E-01 + + Hessian matrix: + -0.7920192997E-03 -0.3783564685E-02 0.1362819803E-02 + -0.3783564685E-02 0.1154152406E-01 -0.5918324299E-02 + 0.1362819803E-02 -0.5918324299E-02 0.6603284137E-03 + Eigenvalues of Hessian: -0.2143710015E-02 -0.1596511834E-02 0.1515005503E-01 + Eigenvectors(columns) of Hessian: + 0.5947495142E+00 0.7659475491E+00 -0.2441257204E+00 + 0.4519488304E+00 -0.6743094562E-01 0.8894916089E+00 + 0.6648422896E+00 -0.6393570360E+00 -0.3862736211E+00 + Determinant of Hessian: 0.5185043322E-07 + Ellipticity of electron density: 0.342746 + eta index: 0.141498 + + ---------------- CP 50, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 9(C ) + Position (Bohr): 5.958754705519 -1.728321981211 -5.454625569686 + Position (Angstrom): 3.153237195521 -0.914588605560 -2.886463545486 + Density of all electrons: 0.2932606941E+00 + Density of Alpha electrons: 0.1466303470E+00 + Density of Beta electrons: 0.1466303470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9036994430E-01 + G(r) in X,Y,Z: 0.3324758680E-01 0.3468115032E-01 0.2244120718E-01 + Hamiltonian kinetic energy K(r): 0.2656558921E+00 + Potential energy density V(r): -0.3560258364E+00 + Energy density E(r) or H(r): -0.2656558921E+00 + Laplacian of electron density: -0.7011437912E+00 + Electron localization function (ELF): 0.9441687856E+00 + Localized orbital locator (LOL): 0.8044112762E+00 + Local information entropy: 0.7275302879E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2932606941E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091786161E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9222500140E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6753922912E-02 + Wavefunction value for orbital 1 : 0.2196173106E-06 + Average local ionization energy (ALIE): 0.5587594615E+00 + Delta-g (under promolecular approximation): 0.3714522146E+00 + Delta-g (under Hirshfeld partition): 0.5344145562E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4512447119E+02 + ESP from electrons: -0.4056381729E+02 + Total ESP: 0.4560653903E+01 a.u. ( 0.1241017E+03 eV, 0.2861856E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3642919300E-16 -0.2775557562E-16 0.1387778781E-16 + Norm of gradient is: 0.4785447810E-16 + + Components of Laplacian in x/y/z are: + -0.1541914633E+00 -0.5733878438E+00 0.2643551593E-01 + Total: -0.7011437912E+00 + + Hessian matrix: + -0.1541914633E+00 0.7900264291E-02 -0.4168661763E+00 + 0.7900264291E-02 -0.5733878438E+00 0.2409242709E-01 + -0.4168661763E+00 0.2409242709E-01 0.2643551593E-01 + Eigenvalues of Hessian: -0.5787157033E+00 -0.4852905795E+00 0.3628624916E+00 + Eigenvectors(columns) of Hessian: + 0.1733593744E+00 -0.7591175765E+00 -0.6274448441E+00 + -0.9720823448E+00 -0.2341765865E+00 0.1473910542E-01 + 0.1581216058E+00 -0.6073728932E+00 0.7785215003E+00 + Determinant of Hessian: 0.1019082177E+00 + Ellipticity of electron density: 0.192514 + eta index: 1.594862 + + ---------------- CP 51, Type (3,+1) ---------------- + Position (Bohr): -4.117559538952 2.377172122023 5.113960085418 + Position (Angstrom): -2.178918672549 1.257945313368 2.706191134671 + Density of all electrons: 0.3040831602E-02 + Density of Alpha electrons: 0.1520415801E-02 + Density of Beta electrons: 0.1520415801E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2364014010E-02 + G(r) in X,Y,Z: 0.4524600177E-03 0.1312192924E-02 0.5993610682E-03 + Hamiltonian kinetic energy K(r): -0.7397994434E-03 + Potential energy density V(r): -0.1624214566E-02 + Energy density E(r) or H(r): 0.7397994434E-03 + Laplacian of electron density: 0.1241525381E-01 + Electron localization function (ELF): 0.5923318353E-02 + Localized orbital locator (LOL): 0.7194175977E-01 + Local information entropy: 0.1257761230E-03 + Reduced density gradient (RDG): 0.6720432623E-15 + Reduced density gradient with promolecular approximation: 0.6648780477E+00 + Sign(lambda2)*rho: 0.3040831602E-02 + Sign(lambda2)*rho with promolecular approximation: 0.5428054606E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1046854871E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1414892834E-03 + Wavefunction value for orbital 1 : 0.6851100345E-04 + Average local ionization energy (ALIE): 0.3834073331E+00 + Delta-g (under promolecular approximation): 0.7555649102E-02 + Delta-g (under Hirshfeld partition): 0.5666607262E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3837490260E+02 + ESP from electrons: -0.3470552899E+02 + Total ESP: 0.3669373618E+01 a.u. ( 0.9984873E+02 eV, 0.2302569E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1057097118E-17 0.1355252716E-17 -0.1084202172E-18 + Norm of gradient is: 0.1722184422E-17 + + Components of Laplacian in x/y/z are: + 0.1134386437E-02 0.9026982174E-02 0.2253885201E-02 + Total: 0.1241525381E-01 + + Hessian matrix: + 0.1134386437E-02 -0.3223419639E-02 -0.9967145129E-03 + -0.3223419639E-02 0.9026982174E-02 -0.4128669973E-02 + -0.9967145129E-03 -0.4128669973E-02 0.2253885201E-02 + Eigenvalues of Hessian: -0.1810656978E-02 0.2627084791E-02 0.1159882600E-01 + Eigenvectors(columns) of Hessian: + 0.6736402530E+00 0.6986596813E+00 -0.2410051023E+00 + 0.4294880748E+00 -0.1046901384E+00 0.8969838173E+00 + 0.6014555704E+00 -0.7077532230E+00 -0.3705894927E+00 + Determinant of Hessian: -0.5517270872E-07 + Ellipticity of electron density: -1.689227 + eta index: 0.156107 + + ---------------- CP 52, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 13(N ) + Position (Bohr): 4.650916993831 -0.842097426681 -4.174552456599 + Position (Angstrom): 2.461159282937 -0.445618767560 -2.209078025751 + Density of all electrons: 0.3100283912E+00 + Density of Alpha electrons: 0.1550141956E+00 + Density of Beta electrons: 0.1550141956E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1885998414E+00 + G(r) in X,Y,Z: 0.7097294550E-01 0.4363652082E-01 0.7399037507E-01 + Hamiltonian kinetic energy K(r): 0.4265613443E+00 + Potential energy density V(r): -0.6151611857E+00 + Energy density E(r) or H(r): -0.4265613443E+00 + Laplacian of electron density: -0.9518460117E+00 + Electron localization function (ELF): 0.8237545899E+00 + Localized orbital locator (LOL): 0.6837481266E+00 + Local information entropy: 0.7628823990E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3100283912E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2620997949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7199145487E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1201144257E-01 + Wavefunction value for orbital 1 : -0.1621331796E-05 + Average local ionization energy (ALIE): 0.6744183216E+00 + Delta-g (under promolecular approximation): 0.3330516961E+00 + Delta-g (under Hirshfeld partition): 0.4724289387E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5168879452E+02 + ESP from electrons: -0.4536942719E+02 + Total ESP: 0.6319367335E+01 a.u. ( 0.1719587E+03 eV, 0.3965466E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1422473250E-15 -0.8326672685E-16 -0.3122502257E-16 + Norm of gradient is: 0.1677577161E-15 + + Components of Laplacian in x/y/z are: + -0.4194392932E+00 0.4386417051E-01 -0.5762708891E+00 + Total: -0.9518460117E+00 + + Hessian matrix: + -0.4194392932E+00 -0.3574580481E+00 -0.6867323984E-01 + -0.3574580481E+00 0.4386417051E-01 0.1934374912E+00 + -0.6867323984E-01 0.1934374912E+00 -0.5762708891E+00 + Eigenvalues of Hessian: -0.6504818161E+00 -0.5872742459E+00 0.2859100502E+00 + Eigenvectors(columns) of Hessian: + -0.4882588078E+00 -0.7430586692E+00 -0.4576758140E+00 + -0.4582683437E+00 -0.2280068528E+00 0.8590710100E+00 + 0.7426933834E+00 -0.6291873244E+00 0.2291939115E+00 + Determinant of Hessian: 0.1092208465E+00 + Ellipticity of electron density: 0.107629 + eta index: 2.275127 + + ---------------- CP 53, Type (3,-1) ---------------- + Position (Bohr): -0.870154699106 1.627649600244 0.834356004405 + Position (Angstrom): -0.460466036727 0.861315075784 0.441522183311 + Density of all electrons: 0.6553240857E-01 + Density of Alpha electrons: 0.3276620429E-01 + Density of Beta electrons: 0.3276620429E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6890229136E-01 + G(r) in X,Y,Z: 0.1881710768E-01 0.2098109390E-01 0.2910408978E-01 + Hamiltonian kinetic energy K(r): 0.2398019774E-02 + Potential energy density V(r): -0.7130031114E-01 + Energy density E(r) or H(r): -0.2398019774E-02 + Laplacian of electron density: 0.2660170863E+00 + Electron localization function (ELF): 0.1645563751E+00 + Localized orbital locator (LOL): 0.3074198210E+00 + Local information entropy: 0.1981550768E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2610503293E+00 + Sign(lambda2)*rho: -0.6553240857E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5296761836E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5223171274E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1045134232E-01 + Wavefunction value for orbital 1 : -0.1209123668E-05 + Average local ionization energy (ALIE): 0.6298814902E+00 + Delta-g (under promolecular approximation): 0.1262738477E+00 + Delta-g (under Hirshfeld partition): 0.1625823613E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6368354533E+02 + ESP from electrons: -0.5149956815E+02 + Total ESP: 0.1218397718E+02 a.u. ( 0.3315429E+03 eV, 0.7645568E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5898059818E-16 -0.1023486851E-15 -0.1110223025E-15 + Norm of gradient is: 0.1621108138E-15 + + Components of Laplacian in x/y/z are: + 0.4990047705E-01 0.6641616532E-01 0.1497004440E+00 + Total: 0.2660170863E+00 + + Hessian matrix: + 0.4990047705E-01 -0.1489696549E+00 -0.1794371640E+00 + -0.1489696549E+00 0.6641616532E-01 0.1980554850E+00 + -0.1794371640E+00 0.1980554850E+00 0.1497004440E+00 + Eigenvalues of Hessian: -0.9495441672E-01 -0.8632512849E-01 0.4472966316E+00 + Eigenvectors(columns) of Hessian: + -0.2330416503E+00 0.8303784718E+00 -0.5061256591E+00 + -0.8323435341E+00 0.9882202870E-01 0.5453791781E+00 + 0.5028874929E+00 0.5483664835E+00 0.6681305032E+00 + Determinant of Hessian: 0.3666469119E-02 + Ellipticity of electron density: 0.099963 + eta index: 0.212285 + + ---------------- CP 54, Type (3,-1) ---------------- + Position (Bohr): 2.262774460629 0.461066400621 -2.254153007220 + Position (Angstrom): 1.197408677978 0.243985831922 -1.192846401309 + Density of all electrons: 0.5097807016E-01 + Density of Alpha electrons: 0.2548903508E-01 + Density of Beta electrons: 0.2548903508E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4553635672E-01 + G(r) in X,Y,Z: 0.2118277265E-01 0.5008158848E-02 0.1934542522E-01 + Hamiltonian kinetic energy K(r): 0.2002173950E-02 + Potential energy density V(r): -0.4753853067E-01 + Energy density E(r) or H(r): -0.2002173950E-02 + Laplacian of electron density: 0.1741367311E+00 + Electron localization function (ELF): 0.1633287708E+00 + Localized orbital locator (LOL): 0.3064830065E+00 + Local information entropy: 0.1587848787E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2393562722E+00 + Sign(lambda2)*rho: -0.5097807016E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4415764841E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1109331288E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4294109016E-02 + Wavefunction value for orbital 1 : 0.1348987490E-05 + Average local ionization energy (ALIE): 0.5645438157E+00 + Delta-g (under promolecular approximation): 0.7503651781E-01 + Delta-g (under Hirshfeld partition): 0.1123452564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6210734980E+02 + ESP from electrons: -0.5044838254E+02 + Total ESP: 0.1165896726E+02 a.u. ( 0.3172566E+03 eV, 0.7316119E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2602085214E-16 0.2168404345E-17 0.2428612866E-16 + Norm of gradient is: 0.3565953966E-16 + + Components of Laplacian in x/y/z are: + 0.1296417730E+00 -0.5653835365E-01 0.1010333118E+00 + Total: 0.1741367311E+00 + + Hessian matrix: + 0.1296417730E+00 0.8695997764E-02 -0.1777190118E+00 + 0.8695997764E-02 -0.5653835365E-01 -0.7460205804E-02 + -0.1777190118E+00 -0.7460205804E-02 0.1010333118E+00 + Eigenvalues of Hessian: -0.6298446306E-01 -0.5688408980E-01 0.2940052839E+00 + Eigenvectors(columns) of Hessian: + 0.6781813136E+00 -0.2222066428E-01 -0.7345586076E+00 + -0.6803182865E-01 -0.9971488810E+00 -0.3264627786E-01 + 0.7317388716E+00 -0.7211346093E-01 0.6777594504E+00 + Determinant of Hessian: 0.1053366204E-02 + Ellipticity of electron density: 0.107242 + eta index: 0.214229 + + ---------------- CP 55, Type (3,-1) ---------------- + Connected atoms: 28(O ) -- 56(H ) + Position (Bohr): 2.531430381959 1.861580607392 2.552183710372 + Position (Angstrom): 1.339575269120 0.985106033691 1.350557457567 + Density of all electrons: 0.3230990339E-01 + Density of Alpha electrons: 0.1615495170E-01 + Density of Beta electrons: 0.1615495170E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2597325359E-01 + G(r) in X,Y,Z: 0.2595469191E-02 0.1167435291E-01 0.1170343149E-01 + Hamiltonian kinetic energy K(r): -0.9199583024E-03 + Potential energy density V(r): -0.2505329529E-01 + Energy density E(r) or H(r): 0.9199583024E-03 + Laplacian of electron density: 0.1075728476E+00 + Electron localization function (ELF): 0.1159677157E+00 + Localized orbital locator (LOL): 0.2659622777E+00 + Local information entropy: 0.1059762766E-02 + Reduced density gradient (RDG): 0.5628821612E-15 + Reduced density gradient with promolecular approximation: 0.2842960919E+00 + Sign(lambda2)*rho: -0.3230990339E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3984515298E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3587147923E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2114655266E-02 + Wavefunction value for orbital 1 : 0.1298262029E-05 + Average local ionization energy (ALIE): 0.5038876358E+00 + Delta-g (under promolecular approximation): 0.6778331493E-01 + Delta-g (under Hirshfeld partition): 0.6451673633E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5039567799E+02 + ESP from electrons: -0.4347978212E+02 + Total ESP: 0.6915895873E+01 a.u. ( 0.1881911E+03 eV, 0.4339794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1214306433E-16 -0.2862293735E-16 0.1767249541E-16 + Norm of gradient is: 0.3576371972E-16 + + Components of Laplacian in x/y/z are: + -0.3510654722E-01 0.6614229954E-01 0.7653709527E-01 + Total: 0.1075728476E+00 + + Hessian matrix: + -0.3510654722E-01 0.2534902885E-01 -0.2185041537E-01 + 0.2534902885E-01 0.6614229954E-01 -0.1120536947E+00 + -0.2185041537E-01 -0.1120536947E+00 0.7653709527E-01 + Eigenvalues of Hessian: -0.4368610992E-01 -0.3721815509E-01 0.1884771126E+00 + Eigenvectors(columns) of Hessian: + 0.6568578732E+00 0.7394706988E+00 -0.1473798498E+00 + -0.6074118432E+00 0.4031288745E+00 -0.6844983297E+00 + -0.4467533852E+00 0.5391383832E+00 0.7139616352E+00 + Determinant of Hessian: 0.3064480310E-03 + Ellipticity of electron density: 0.173785 + eta index: 0.231785 + + ---------------- CP 56, Type (3,-1) ---------------- + Position (Bohr): 1.747278729452 1.977375393671 0.265731537199 + Position (Angstrom): 0.924620084721 1.046381995731 0.140619073704 + Density of all electrons: 0.6514843051E-01 + Density of Alpha electrons: 0.3257421526E-01 + Density of Beta electrons: 0.3257421526E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7483700411E-01 + G(r) in X,Y,Z: 0.2365465918E-01 0.3743095656E-01 0.1375138837E-01 + Hamiltonian kinetic energy K(r): 0.1889521211E-02 + Potential energy density V(r): -0.7672652532E-01 + Energy density E(r) or H(r): -0.1889521211E-02 + Laplacian of electron density: 0.2917899316E+00 + Electron localization function (ELF): 0.1406959836E+00 + Localized orbital locator (LOL): 0.2881005629E+00 + Local information entropy: 0.1971327287E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2752168984E+00 + Sign(lambda2)*rho: -0.6514843051E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5506688781E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4142904627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8755305546E-02 + Wavefunction value for orbital 1 : -0.4444147580E-05 + Average local ionization energy (ALIE): 0.6603648106E+00 + Delta-g (under promolecular approximation): 0.1290144582E+00 + Delta-g (under Hirshfeld partition): 0.1614046026E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6380641828E+02 + ESP from electrons: -0.5150487579E+02 + Total ESP: 0.1230154249E+02 a.u. ( 0.3347420E+03 eV, 0.7719341E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6418476861E-16 0.9454242944E-16 0.1561251128E-16 + Norm of gradient is: 0.1153330221E-15 + + Components of Laplacian in x/y/z are: + 0.8960905891E-01 0.2162933245E+00 -0.1411245184E-01 + Total: 0.2917899316E+00 + + Hessian matrix: + 0.8960905891E-01 0.2255820562E+00 0.1132411190E+00 + 0.2255820562E+00 0.2162933245E+00 0.1437043304E+00 + 0.1132411190E+00 0.1437043304E+00 -0.1411245184E-01 + Eigenvalues of Hessian: -0.8685664248E-01 -0.7947455150E-01 0.4581211256E+00 + Eigenvectors(columns) of Hessian: + -0.5902173178E+00 0.5764909584E+00 0.5650678655E+00 + 0.5750497896E-01 -0.6681915035E+00 0.7417636363E+00 + 0.8051935762E+00 0.4702959596E+00 0.3612270965E+00 + Determinant of Hessian: 0.3162360976E-02 + Ellipticity of electron density: 0.092886 + eta index: 0.189593 + + ---------------- CP 57, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 10(C ) + Position (Bohr): 7.017248469594 -0.668874879841 -7.162888523945 + Position (Angstrom): 3.713367973353 -0.353953343357 -3.790437371111 + Density of all electrons: 0.3237073395E+00 + Density of Alpha electrons: 0.1618536697E+00 + Density of Beta electrons: 0.1618536697E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1113015353E+00 + G(r) in X,Y,Z: 0.5462894426E-01 0.1659441066E-01 0.4007818038E-01 + Hamiltonian kinetic energy K(r): 0.3236001916E+00 + Potential energy density V(r): -0.4349017269E+00 + Energy density E(r) or H(r): -0.3236001916E+00 + Laplacian of electron density: -0.8491946253E+00 + Electron localization function (ELF): 0.9393808664E+00 + Localized orbital locator (LOL): 0.7974439731E+00 + Local information entropy: 0.7914780865E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3237073395E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299323829E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8460942936E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6724267490E-02 + Wavefunction value for orbital 1 : 0.3898196157E-06 + Average local ionization energy (ALIE): 0.5693261478E+00 + Delta-g (under promolecular approximation): 0.4085573183E+00 + Delta-g (under Hirshfeld partition): 0.5754634038E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061154314E+02 + ESP from electrons: -0.3661654019E+02 + Total ESP: 0.3995002953E+01 a.u. ( 0.1087096E+03 eV, 0.2506904E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1682681772E-15 0.6591949209E-16 0.2081668171E-15 + Norm of gradient is: 0.2756682474E-15 + + Components of Laplacian in x/y/z are: + -0.5576328128E+00 0.4258470168E-01 -0.3341465142E+00 + Total: -0.8491946253E+00 + + Hessian matrix: + -0.5576328128E+00 0.1722742333E+00 -0.4590480265E-01 + 0.1722742333E+00 0.4258470168E-01 -0.4264167648E+00 + -0.4590480265E-01 -0.4264167648E+00 -0.3341465142E+00 + Eigenvalues of Hessian: -0.6564368281E+00 -0.5448030558E+00 0.3520452586E+00 + Eigenvectors(columns) of Hessian: + 0.6212923880E+00 -0.7617439760E+00 -0.1836896393E+00 + -0.5139392206E+00 -0.2191854749E+00 -0.8293516776E+00 + -0.5914915436E+00 -0.6096751943E+00 0.5276683724E+00 + Determinant of Hessian: 0.1259015198E+00 + Ellipticity of electron density: 0.204907 + eta index: 1.864638 + + ---------------- CP 58, Type (3,-1) ---------------- + Position (Bohr): -0.694669072746 1.934205121258 -2.126766820204 + Position (Angstrom): -0.367603042416 1.023537271382 -1.125436534157 + Density of all electrons: 0.6085375623E-01 + Density of Alpha electrons: 0.3042687812E-01 + Density of Beta electrons: 0.3042687812E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4944000764E-01 + G(r) in X,Y,Z: 0.1123974550E-01 0.1989664017E-01 0.1830362198E-01 + Hamiltonian kinetic energy K(r): 0.6353837799E-02 + Potential energy density V(r): -0.5579384544E-01 + Energy density E(r) or H(r): -0.6353837799E-02 + Laplacian of electron density: 0.1723446794E+00 + Electron localization function (ELF): 0.2300782941E+00 + Localized orbital locator (LOL): 0.3534902583E+00 + Local information entropy: 0.1856410552E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1139620665E+00 + Sign(lambda2)*rho: -0.6085375623E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5047268624E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2395937355E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4637267355E-02 + Wavefunction value for orbital 1 : 0.6193224214E-05 + Average local ionization energy (ALIE): 0.5571711672E+00 + Delta-g (under promolecular approximation): 0.1036100393E+00 + Delta-g (under Hirshfeld partition): 0.1424140005E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6143169123E+02 + ESP from electrons: -0.4966605988E+02 + Total ESP: 0.1176563135E+02 a.u. ( 0.3201591E+03 eV, 0.7383051E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.5204170428E-17 -0.5204170428E-17 + Norm of gradient is: 0.1884392033E-16 + + Components of Laplacian in x/y/z are: + -0.8120919185E-02 0.1045154213E+00 0.7595017720E-01 + Total: 0.1723446794E+00 + + Hessian matrix: + -0.8120919185E-02 -0.1155564844E+00 0.1063237657E+00 + -0.1155564844E+00 0.1045154213E+00 -0.1745439005E+00 + 0.1063237657E+00 -0.1745439005E+00 0.7595017720E-01 + Eigenvalues of Hessian: -0.8489674522E-01 -0.7959918866E-01 0.3368406132E+00 + Eigenvectors(columns) of Hessian: + 0.1881454251E-01 0.9099451680E+00 -0.4143015862E+00 + 0.6837181791E+00 0.2906319744E+00 0.6693747135E+00 + 0.7295035741E+00 -0.2958595051E+00 -0.6166779456E+00 + Determinant of Hessian: 0.2276271867E-02 + Ellipticity of electron density: 0.066553 + eta index: 0.252038 + + ---------------- CP 59, Type (3,+1) ---------------- + Position (Bohr): 5.588016318733 0.440374190868 -5.791978074802 + Position (Angstrom): 2.957050890028 0.233035986077 -3.064982803235 + Density of all electrons: 0.2246434422E-01 + Density of Alpha electrons: 0.1123217211E-01 + Density of Beta electrons: 0.1123217211E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3564282906E-01 + G(r) in X,Y,Z: 0.8375259081E-02 0.1684991102E-01 0.1041765895E-01 + Hamiltonian kinetic energy K(r): -0.9886868345E-02 + Potential energy density V(r): -0.2575596071E-01 + Energy density E(r) or H(r): 0.9886868345E-02 + Laplacian of electron density: 0.1821187896E+00 + Electron localization function (ELF): 0.2032407407E-01 + Localized orbital locator (LOL): 0.1259307621E+00 + Local information entropy: 0.7664107245E-03 + Reduced density gradient (RDG): 0.9075781678E-15 + Reduced density gradient with promolecular approximation: 0.7986262952E-02 + Sign(lambda2)*rho: 0.2246434422E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5782473366E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2410759417E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1798038279E-02 + Wavefunction value for orbital 1 : 0.4346192738E-06 + Average local ionization energy (ALIE): 0.6829985163E+00 + Delta-g (under promolecular approximation): 0.9482810542E-01 + Delta-g (under Hirshfeld partition): 0.4654215046E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4336011958E+02 + ESP from electrons: -0.3931935376E+02 + Total ESP: 0.4040765818E+01 a.u. ( 0.1099548E+03 eV, 0.2535621E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1127570259E-16 0.3295974604E-16 0.9540979118E-17 + Norm of gradient is: 0.3611809257E-16 + + Components of Laplacian in x/y/z are: + 0.3069968937E-01 0.1021632259E+00 0.4925587430E-01 + Total: 0.1821187896E+00 + + Hessian matrix: + 0.3069968937E-01 -0.2541087568E-01 -0.5273139621E-01 + -0.2541087568E-01 0.1021632259E+00 -0.1271612224E-01 + -0.5273139621E-01 -0.1271612224E-01 0.4925587430E-01 + Eigenvalues of Hessian: -0.1984434208E-01 0.9114259615E-01 0.1108205355E+00 + Eigenvectors(columns) of Hessian: + -0.7551138390E+00 -0.5342309279E+00 0.3800005339E+00 + -0.2215774980E+00 -0.3375504152E+00 -0.9148568902E+00 + -0.6170141834E+00 0.7750206661E+00 -0.1365154375E+00 + Determinant of Hessian: -0.2004372079E-03 + Ellipticity of electron density: -1.217729 + eta index: 0.179067 + + ---------------- CP 60, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 26(O ) + Position (Bohr): -1.966949449257 4.202943429513 2.590109445318 + Position (Angstrom): -1.040864823545 2.224101881613 1.370626892207 + Density of all electrons: 0.3360701384E+00 + Density of Alpha electrons: 0.1680350692E+00 + Density of Beta electrons: 0.1680350692E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4986987039E+00 + G(r) in X,Y,Z: 0.1316977382E+00 0.2295842229E+00 0.1374167429E+00 + Hamiltonian kinetic energy K(r): 0.5612385977E+00 + Potential energy density V(r): -0.1059937302E+01 + Energy density E(r) or H(r): -0.5612385977E+00 + Laplacian of electron density: -0.2501595751E+00 + Electron localization function (ELF): 0.4665911973E+00 + Localized orbital locator (LOL): 0.4832819197E+00 + Local information entropy: 0.8171419097E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3360701384E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3294297486E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7111711608E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3745909737E-02 + Wavefunction value for orbital 1 : -0.7774006216E-05 + Average local ionization energy (ALIE): 0.1072133779E+01 + Delta-g (under promolecular approximation): 0.3476852999E+00 + Delta-g (under Hirshfeld partition): 0.4528981680E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5242099661E+02 + ESP from electrons: -0.4534444137E+02 + Total ESP: 0.7076555235E+01 a.u. ( 0.1925629E+03 eV, 0.4440609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 0.1576516695E-13 0.4257011410E-14 + Norm of gradient is: 0.1632998656E-13 + + Components of Laplacian in x/y/z are: + -0.7681748918E+00 0.1139178479E+01 -0.6211631619E+00 + Total: -0.2501595751E+00 + + Hessian matrix: + -0.7681748918E+00 -0.9915720509E-02 0.1819008943E-02 + -0.9915720509E-02 0.1139178479E+01 0.5191597754E+00 + 0.1819008943E-02 0.5191597754E+00 -0.6211631619E+00 + Eigenvalues of Hessian: -0.7706606759E+00 -0.7604213788E+00 0.1280922480E+01 + Eigenvectors(columns) of Hessian: + 0.8724399520E+00 0.4887012023E+00 -0.4434523363E-02 + 0.1324118861E+00 -0.2276307533E+00 0.9647027172E+00 + -0.4704419438E+00 0.8422323759E+00 0.2633040115E+00 + Determinant of Hessian: 0.7506549707E+00 + Ellipticity of electron density: 0.013465 + eta index: 0.601645 + + ---------------- CP 61, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 34(H ) + Position (Bohr): -5.044002861553 5.120350856150 4.482569865967 + Position (Angstrom): -2.669171366063 2.709572984902 2.372073819350 + Density of all electrons: 0.2789194095E+00 + Density of Alpha electrons: 0.1394597047E+00 + Density of Beta electrons: 0.1394597047E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4071262491E-01 + G(r) in X,Y,Z: 0.1403881690E-01 0.8899268979E-02 0.1777453904E-01 + Hamiltonian kinetic energy K(r): 0.3016496820E+00 + Potential energy density V(r): -0.3423623069E+00 + Energy density E(r) or H(r): -0.3016496820E+00 + Laplacian of electron density: -0.1043748228E+01 + Electron localization function (ELF): 0.9860099312E+00 + Localized orbital locator (LOL): 0.8935859543E+00 + Local information entropy: 0.6970189231E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789194095E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1812221408E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7896807252E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9805385533E-02 + Wavefunction value for orbital 1 : -0.1153169394E-04 + Average local ionization energy (ALIE): 0.4455613787E+00 + Delta-g (under promolecular approximation): 0.2957060266E+00 + Delta-g (under Hirshfeld partition): 0.5124679160E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3755059965E+02 + ESP from electrons: -0.3355333498E+02 + Total ESP: 0.3997264674E+01 a.u. ( 0.1087711E+03 eV, 0.2508324E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1561251128E-16 0.1439820485E-15 0.4423544864E-16 + Norm of gradient is: 0.1514310263E-15 + + Components of Laplacian in x/y/z are: + -0.3373460210E+00 -0.1275485301E+00 -0.5788536773E+00 + Total: -0.1043748228E+01 + + Hessian matrix: + -0.3373460210E+00 0.4491909104E+00 -0.2010024292E+00 + 0.4491909104E+00 -0.1275485301E+00 -0.2563718336E+00 + -0.2010024292E+00 -0.2563718336E+00 -0.5788536773E+00 + Eigenvalues of Hessian: -0.6955692632E+00 -0.6920246063E+00 0.3438456410E+00 + Eigenvectors(columns) of Hessian: + 0.3934515591E+00 -0.7087096829E+00 -0.5855992282E+00 + -0.6182437009E+00 0.2674648735E+00 -0.7390786614E+00 + -0.6804194272E+00 -0.6528346857E+00 0.3329208258E+00 + Determinant of Hessian: 0.1655104588E+00 + Ellipticity of electron density: 0.005122 + eta index: 2.022911 + + ---------------- CP 62, Type (3,+1) ---------------- + Position (Bohr): 0.397273331562 3.838711809643 1.671167897565 + Position (Angstrom): 0.210227993562 2.031358808887 0.884343966984 + Density of all electrons: 0.1507516306E-01 + Density of Alpha electrons: 0.7537581532E-02 + Density of Beta electrons: 0.7537581532E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1697934634E-01 + G(r) in X,Y,Z: 0.8666883413E-02 0.6203725651E-02 0.2108737277E-02 + Hamiltonian kinetic energy K(r): -0.2596565204E-02 + Potential energy density V(r): -0.1438278114E-01 + Energy density E(r) or H(r): 0.2596565204E-02 + Laplacian of electron density: 0.7830364619E-01 + Electron localization function (ELF): 0.2360210470E-01 + Localized orbital locator (LOL): 0.1346240021E+00 + Local information entropy: 0.5361027078E-03 + Reduced density gradient (RDG): 0.7087584729E-15 + Reduced density gradient with promolecular approximation: 0.3197668979E+00 + Sign(lambda2)*rho: 0.1507516306E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2779641406E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8105516473E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1481675768E-02 + Wavefunction value for orbital 1 : 0.2998748037E-06 + Average local ionization energy (ALIE): 0.5254441913E+00 + Delta-g (under promolecular approximation): 0.3820379637E-01 + Delta-g (under Hirshfeld partition): 0.3003603929E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5223479073E+02 + ESP from electrons: -0.4553209073E+02 + Total ESP: 0.6702700001E+01 a.u. ( 0.1823897E+03 eV, 0.4206011E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-17 -0.1214306433E-16 -0.2358139725E-17 + Norm of gradient is: 0.1249096073E-16 + + Components of Laplacian in x/y/z are: + 0.5412720131E-01 0.2850454271E-01 -0.4328097837E-02 + Total: 0.7830364619E-01 + + Hessian matrix: + 0.5412720131E-01 0.5839063249E-02 -0.1816540757E-01 + 0.5839063249E-02 0.2850454271E-01 0.5490497916E-02 + -0.1816540757E-01 0.5490497916E-02 -0.4328097837E-02 + Eigenvalues of Hessian: -0.1072798039E-01 0.2916923390E-01 0.5986239267E-01 + Eigenvectors(columns) of Hessian: + 0.2800858426E+00 -0.8021879883E-01 -0.9566174079E+00 + -0.1738115702E+00 0.9757949442E+00 -0.1327168598E+00 + 0.9441088173E+00 0.2034432872E+00 0.2593633937E+00 + Determinant of Hessian: -0.1873255712E-04 + Ellipticity of electron density: -1.367784 + eta index: 0.179211 + + ---------------- CP 63, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 13(N ) + Position (Bohr): 4.245679251533 1.849587782189 -4.667507128828 + Position (Angstrom): 2.246716704715 0.978759703899 -2.469938404303 + Density of all electrons: 0.3422932705E+00 + Density of Alpha electrons: 0.1711466353E+00 + Density of Beta electrons: 0.1711466353E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3477901194E+00 + G(r) in X,Y,Z: 0.1123593798E+00 0.1193296619E+00 0.1161010778E+00 + Hamiltonian kinetic energy K(r): 0.5755151316E+00 + Potential energy density V(r): -0.9233052511E+00 + Energy density E(r) or H(r): -0.5755151316E+00 + Laplacian of electron density: -0.9109000487E+00 + Electron localization function (ELF): 0.6565852923E+00 + Localized orbital locator (LOL): 0.5803196364E+00 + Local information entropy: 0.8299977152E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3422932705E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3117176517E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2134663705E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1102443239E-01 + Wavefunction value for orbital 1 : -0.5262594748E-06 + Average local ionization energy (ALIE): 0.8384269467E+00 + Delta-g (under promolecular approximation): 0.3194667436E+00 + Delta-g (under Hirshfeld partition): 0.4511090982E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5073751077E+02 + ESP from electrons: -0.4410204494E+02 + Total ESP: 0.6635465831E+01 a.u. ( 0.1805602E+03 eV, 0.4163821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4597017211E-16 -0.1734723476E-15 0.1630640067E-15 + Norm of gradient is: 0.2424784164E-15 + + Components of Laplacian in x/y/z are: + -0.6587061035E+00 0.1195879996E+00 -0.3717819448E+00 + Total: -0.9109000487E+00 + + Hessian matrix: + -0.6587061035E+00 0.2121186382E+00 -0.9675269719E-01 + 0.2121186382E+00 0.1195879996E+00 -0.5323486436E+00 + -0.9675269719E-01 -0.5323486436E+00 -0.3717819448E+00 + Eigenvalues of Hessian: -0.7408908997E+00 -0.6759981926E+00 0.5059890436E+00 + Eigenvectors(columns) of Hessian: + -0.6502801166E+00 -0.7343638564E+00 -0.1945391898E+00 + 0.5091326931E+00 -0.2312153779E+00 -0.8290496667E+00 + 0.5638436581E+00 -0.6381607755E+00 0.5242434108E+00 + Determinant of Hessian: 0.2534200126E+00 + Ellipticity of electron density: 0.095995 + eta index: 1.464243 + + ---------------- CP 64, Type (3,-1) ---------------- + Connected atoms: 19(H ) -- 10(C ) + Position (Bohr): 8.067684297440 0.382816415334 -8.846295277268 + Position (Angstrom): 4.269234674965 0.202577722954 -4.681257861649 + Density of all electrons: 0.2843572431E+00 + Density of Alpha electrons: 0.1421786216E+00 + Density of Beta electrons: 0.1421786216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3858846373E-01 + G(r) in X,Y,Z: 0.1158901510E-01 0.1863657429E-01 0.8362874329E-02 + Hamiltonian kinetic energy K(r): 0.3092862196E+00 + Potential energy density V(r): -0.3478746833E+00 + Energy density E(r) or H(r): -0.3092862196E+00 + Laplacian of electron density: -0.1082791023E+01 + Electron localization function (ELF): 0.9881887700E+00 + Localized orbital locator (LOL): 0.9014704354E+00 + Local information entropy: 0.7086187443E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843572431E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833084472E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1643950241E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7193204770E-02 + Wavefunction value for orbital 1 : 0.8716303707E-06 + Average local ionization energy (ALIE): 0.4903666975E+00 + Delta-g (under promolecular approximation): 0.2913541975E+00 + Delta-g (under Hirshfeld partition): 0.5161290702E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3368859985E+02 + ESP from electrons: -0.3028539204E+02 + Total ESP: 0.3403207809E+01 a.u. ( 0.9260599E+02 eV, 0.2135547E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5620504062E-15 0.1474514955E-16 0.4544975507E-15 + Norm of gradient is: 0.7229703328E-15 + + Components of Laplacian in x/y/z are: + -0.2948210624E+00 -0.7199548375E+00 -0.6801512341E-01 + Total: -0.1082791023E+01 + + Hessian matrix: + -0.2948210624E+00 -0.8727720927E-02 -0.5252199209E+00 + -0.8727720927E-02 -0.7199548375E+00 0.1125662945E-01 + -0.5252199209E+00 0.1125662945E-01 -0.6801512341E-01 + Eigenvalues of Hessian: -0.7201965786E+00 -0.7186880051E+00 0.3560935603E+00 + Eigenvectors(columns) of Hessian: + 0.1380586159E+00 -0.7658577545E+00 -0.6280141069E+00 + -0.9821006213E+00 -0.1878915813E+00 0.1323341614E-01 + 0.1281334780E+00 -0.6149460575E+00 0.7780894282E+00 + Determinant of Hessian: 0.1843128312E+00 + Ellipticity of electron density: 0.002099 + eta index: 2.022493 + + ---------------- CP 65, Type (3,+1) ---------------- + Position (Bohr): 1.492683775770 2.812895216688 -3.939396660069 + Position (Angstrom): 0.789894237222 1.488520045329 -2.084638937216 + Density of all electrons: 0.6582559622E-02 + Density of Alpha electrons: 0.3291279811E-02 + Density of Beta electrons: 0.3291279811E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5058209989E-02 + G(r) in X,Y,Z: 0.3251777272E-02 0.1194554610E-02 0.6118781063E-03 + Hamiltonian kinetic energy K(r): -0.1248492201E-02 + Potential energy density V(r): -0.3809717787E-02 + Energy density E(r) or H(r): 0.1248492201E-02 + Laplacian of electron density: 0.2522680876E-01 + Electron localization function (ELF): 0.1686643016E-01 + Localized orbital locator (LOL): 0.1160135407E+00 + Local information entropy: 0.2538514624E-03 + Reduced density gradient (RDG): 0.7724272070E-15 + Reduced density gradient with promolecular approximation: 0.3739057475E+00 + Sign(lambda2)*rho: 0.6582559622E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1261791224E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3518252682E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3963052188E-03 + Wavefunction value for orbital 1 : -0.1975222940E-05 + Average local ionization energy (ALIE): 0.4292118206E+00 + Delta-g (under promolecular approximation): 0.1351509459E-01 + Delta-g (under Hirshfeld partition): 0.1135640192E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4871229327E+02 + ESP from electrons: -0.4210478642E+02 + Total ESP: 0.6607506859E+01 a.u. ( 0.1797994E+03 eV, 0.4146277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4987329993E-17 0.2168404345E-17 0.1572093150E-17 + Norm of gradient is: 0.5660999447E-17 + + Components of Laplacian in x/y/z are: + 0.2331193062E-01 0.3092954184E-02 -0.1178076042E-02 + Total: 0.2522680876E-01 + + Hessian matrix: + 0.2331193062E-01 -0.1079284585E-02 -0.7504395523E-02 + -0.1079284585E-02 0.3092954184E-02 -0.1850006937E-02 + -0.7504395523E-02 -0.1850006937E-02 -0.1178076042E-02 + Eigenvalues of Hessian: -0.3909545229E-02 0.3694840381E-02 0.2544151361E-01 + Eigenvectors(columns) of Hessian: + 0.2652584881E+00 -0.5441083165E-01 -0.9626408447E+00 + 0.2842878563E+00 0.9584344271E+00 0.2416327211E-01 + 0.9213133828E+00 -0.2800766151E+00 0.2697012057E+00 + Determinant of Hessian: -0.3675063679E-06 + Ellipticity of electron density: -2.058109 + eta index: 0.153668 + + ---------------- CP 66, Type (3,+1) ---------------- + Position (Bohr): -1.599852378228 4.290996309829 -0.075794733967 + Position (Angstrom): -0.846605419367 2.270697459230 -0.040108845922 + Density of all electrons: 0.1151529168E-01 + Density of Alpha electrons: 0.5757645841E-02 + Density of Beta electrons: 0.5757645841E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1074491516E-01 + G(r) in X,Y,Z: 0.9690314327E-03 0.3222567875E-02 0.6553315856E-02 + Hamiltonian kinetic energy K(r): -0.1828874195E-02 + Potential energy density V(r): -0.8916040969E-02 + Energy density E(r) or H(r): 0.1828874195E-02 + Laplacian of electron density: 0.5029515744E-01 + Electron localization function (ELF): 0.2398624580E-01 + Localized orbital locator (LOL): 0.1356302949E+00 + Local information entropy: 0.4207454054E-03 + Reduced density gradient (RDG): 0.1069325294E-14 + Reduced density gradient with promolecular approximation: 0.2144199317E+00 + Sign(lambda2)*rho: 0.1151529168E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2057996156E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8947333188E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8738463505E-03 + Wavefunction value for orbital 1 : 0.5944986872E-06 + Average local ionization energy (ALIE): 0.5187863961E+00 + Delta-g (under promolecular approximation): 0.3191939802E-01 + Delta-g (under Hirshfeld partition): 0.2404958374E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5017586899E+02 + ESP from electrons: -0.4384935380E+02 + Total ESP: 0.6326515187E+01 a.u. ( 0.1721532E+03 eV, 0.3969952E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2276824562E-17 -0.1062518129E-16 0.1344410694E-16 + Norm of gradient is: 0.1728648081E-16 + + Components of Laplacian in x/y/z are: + -0.7271923712E-02 0.1174058145E-01 0.4582649970E-01 + Total: 0.5029515744E-01 + + Hessian matrix: + -0.7271923712E-02 0.2709346003E-02 -0.6349888856E-02 + 0.2709346003E-02 0.1174058145E-01 -0.1657481891E-01 + -0.6349888856E-02 -0.1657481891E-01 0.4582649970E-01 + Eigenvalues of Hessian: -0.8059089346E-02 0.5010982262E-02 0.5334326452E-01 + Eigenvectors(columns) of Hessian: + 0.9935364742E+00 0.9120611168E-02 -0.1131463163E+00 + -0.5110259411E-01 0.9259839157E+00 -0.3740886429E+00 + 0.1013597520E+00 0.3774527815E+00 0.9204648817E+00 + Determinant of Hessian: -0.2154211928E-05 + Ellipticity of electron density: -2.608285 + eta index: 0.151080 + + ---------------- CP 67, Type (3,+3) ---------------- + Position (Bohr): -0.036341964144 4.144450885979 -0.087619097997 + Position (Angstrom): -0.019231339225 2.193148960567 -0.046366029900 + Density of all electrons: 0.7499846549E-02 + Density of Alpha electrons: 0.3749923275E-02 + Density of Beta electrons: 0.3749923275E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7288257526E-02 + G(r) in X,Y,Z: 0.2358800403E-02 0.2479265085E-02 0.2450192038E-02 + Hamiltonian kinetic energy K(r): -0.1122090632E-02 + Potential energy density V(r): -0.6166166894E-02 + Energy density E(r) or H(r): 0.1122090632E-02 + Laplacian of electron density: 0.3364139263E-01 + Electron localization function (ELF): 0.1261899693E-01 + Localized orbital locator (LOL): 0.1016928385E+00 + Local information entropy: 0.2856809370E-03 + Reduced density gradient (RDG): 0.3140520188E-15 + Reduced density gradient with promolecular approximation: 0.2571265989E+00 + Sign(lambda2)*rho: 0.7499846549E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1628631652E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4476070150E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6457782030E-03 + Wavefunction value for orbital 1 : -0.9524863030E-05 + Average local ionization energy (ALIE): 0.5185323543E+00 + Delta-g (under promolecular approximation): 0.2111235746E-01 + Delta-g (under Hirshfeld partition): 0.1395940895E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5302669743E+02 + ESP from electrons: -0.4575110309E+02 + Total ESP: 0.7275594346E+01 a.u. ( 0.1979790E+03 eV, 0.4565508E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4336808690E-18 0.2602085214E-17 -0.1734723476E-17 + Norm of gradient is: 0.3157244383E-17 + + Components of Laplacian in x/y/z are: + 0.1110263384E-01 0.1058624321E-01 0.1195251558E-01 + Total: 0.3364139263E-01 + + Hessian matrix: + 0.1110263384E-01 -0.1148451719E-02 0.4716180242E-02 + -0.1148451719E-02 0.1058624321E-01 -0.2607997976E-02 + 0.4716180242E-02 -0.2607997976E-02 0.1195251558E-01 + Eigenvalues of Hessian: 0.6540129647E-02 0.9748459055E-02 0.1735280393E-01 + Eigenvectors(columns) of Hessian: + -0.6596994449E+00 0.4506684339E+00 0.6014105130E+00 + 0.2658432461E+00 0.8884471227E+00 -0.3741511441E+00 + 0.7029395500E+00 0.8694637908E-01 0.7059152330E+00 + Determinant of Hessian: 0.1106348596E-05 + Ellipticity of electron density: -0.329111 + eta index: 0.376892 + + ---------------- CP 68, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 27(C ) + Position (Bohr): -3.174047236051 5.569160628221 3.456074757944 + Position (Angstrom): -1.679633463648 2.947072888313 1.828876001081 + Density of all electrons: 0.2535772181E+00 + Density of Alpha electrons: 0.1267886091E+00 + Density of Beta electrons: 0.1267886091E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6078919753E-01 + G(r) in X,Y,Z: 0.1349714988E-01 0.2331038234E-01 0.2398166531E-01 + Hamiltonian kinetic energy K(r): 0.2079119523E+00 + Potential energy density V(r): -0.2687011499E+00 + Energy density E(r) or H(r): -0.2079119523E+00 + Laplacian of electron density: -0.5884910192E+00 + Electron localization function (ELF): 0.9583622329E+00 + Localized orbital locator (LOL): 0.8275373556E+00 + Local information entropy: 0.6424404326E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2535772181E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806627019E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4091339262E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6430583976E-02 + Wavefunction value for orbital 1 : -0.5029369952E-05 + Average local ionization energy (ALIE): 0.5022176852E+00 + Delta-g (under promolecular approximation): 0.3102121754E+00 + Delta-g (under Hirshfeld partition): 0.4721584664E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4303906592E+02 + ESP from electrons: -0.3862810885E+02 + Total ESP: 0.4410957078E+01 a.u. ( 0.1200282E+03 eV, 0.2767920E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6938893904E-17 0.1040834086E-15 -0.2558717127E-16 + Norm of gradient is: 0.1074067387E-15 + + Components of Laplacian in x/y/z are: + 0.6254720124E-01 -0.3487478490E+00 -0.3022903715E+00 + Total: -0.5884910192E+00 + + Hessian matrix: + 0.6254720124E-01 -0.2589798487E+00 -0.2795268094E+00 + -0.2589798487E+00 -0.3487478490E+00 0.1333166713E+00 + -0.2795268094E+00 0.1333166713E+00 -0.3022903715E+00 + Eigenvalues of Hessian: -0.4738823205E+00 -0.4521099476E+00 0.3375012489E+00 + Eigenvectors(columns) of Hessian: + -0.4575731212E+00 0.3647850800E+00 -0.8108999224E+00 + -0.8874111789E+00 -0.2447136169E+00 0.3906618041E+00 + -0.5593065549E-01 0.8983579972E+00 0.4356887314E+00 + Determinant of Hessian: 0.7230860007E-01 + Ellipticity of electron density: 0.048157 + eta index: 1.404091 + + ---------------- CP 69, Type (3,-1) ---------------- + Connected atoms: 10(C ) -- 11(C ) + Position (Bohr): 6.652450479287 1.543450584592 -7.492109464164 + Position (Angstrom): 3.520325190300 0.816758875521 -3.964653590026 + Density of all electrons: 0.2976078332E+00 + Density of Alpha electrons: 0.1488039166E+00 + Density of Beta electrons: 0.1488039166E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9332964161E-01 + G(r) in X,Y,Z: 0.3978740918E-01 0.1287976599E-01 0.4066246644E-01 + Hamiltonian kinetic energy K(r): 0.2740494052E+00 + Potential energy density V(r): -0.3673790468E+00 + Energy density E(r) or H(r): -0.2740494052E+00 + Laplacian of electron density: -0.7228790543E+00 + Electron localization function (ELF): 0.9433516208E+00 + Localized orbital locator (LOL): 0.8031967173E+00 + Local information entropy: 0.7367281395E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2976078332E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2131412869E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6775764418E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5674461117E-02 + Wavefunction value for orbital 1 : 0.3177704396E-06 + Average local ionization energy (ALIE): 0.5500241607E+00 + Delta-g (under promolecular approximation): 0.3828209084E+00 + Delta-g (under Hirshfeld partition): 0.5404673912E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3974026536E+02 + ESP from electrons: -0.3584883025E+02 + Total ESP: 0.3891435113E+01 a.u. ( 0.1058913E+03 eV, 0.2441914E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-16 0.6765421556E-16 -0.1318389842E-15 + Norm of gradient is: 0.1491963042E-15 + + Components of Laplacian in x/y/z are: + -0.3414287893E+00 0.1043659018E+00 -0.4858161668E+00 + Total: -0.7228790543E+00 + + Hessian matrix: + -0.3414287893E+00 -0.3496457564E+00 -0.7219688057E-01 + -0.3496457564E+00 0.1043659018E+00 0.2242436252E+00 + -0.7219688057E-01 0.2242436252E+00 -0.4858161668E+00 + Eigenvalues of Hessian: -0.5848967069E+00 -0.4975696273E+00 0.3595872799E+00 + Eigenvectors(columns) of Hessian: + -0.4672535710E+00 -0.7597826989E+00 -0.4521109940E+00 + -0.4788287671E+00 -0.2124092363E+00 0.8518247051E+00 + 0.7432342243E+00 -0.6145018851E+00 0.2645568388E+00 + Determinant of Hessian: 0.1046495485E+00 + Ellipticity of electron density: 0.175507 + eta index: 1.626578 + + ---------------- CP 70, Type (3,+1) ---------------- + Position (Bohr): 0.610099026711 4.216783934294 -0.781418247806 + Position (Angstrom): 0.322850501330 2.231425961330 -0.413508728923 + Density of all electrons: 0.8390695226E-02 + Density of Alpha electrons: 0.4195347613E-02 + Density of Beta electrons: 0.4195347613E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7156470583E-02 + G(r) in X,Y,Z: 0.2807009164E-02 0.2046285228E-02 0.2303176191E-02 + Hamiltonian kinetic energy K(r): -0.9528546013E-03 + Potential energy density V(r): -0.6203615982E-02 + Energy density E(r) or H(r): 0.9528546013E-03 + Laplacian of electron density: 0.3243730074E-01 + Electron localization function (ELF): 0.1890446191E-01 + Localized orbital locator (LOL): 0.1220413502E+00 + Local information entropy: 0.3162025216E-03 + Reduced density gradient (RDG): 0.5362163087E-15 + Reduced density gradient with promolecular approximation: 0.2454290772E+00 + Sign(lambda2)*rho: 0.8390695226E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1552051378E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3828954316E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5958966586E-03 + Wavefunction value for orbital 1 : -0.7324990699E-05 + Average local ionization energy (ALIE): 0.5061441663E+00 + Delta-g (under promolecular approximation): 0.2123508589E-01 + Delta-g (under Hirshfeld partition): 0.1595423795E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5254240343E+02 + ESP from electrons: -0.4529079336E+02 + Total ESP: 0.7251610065E+01 a.u. ( 0.1973263E+03 eV, 0.4550458E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5204170428E-17 0.2168404345E-18 0.5421010862E-19 + Norm of gradient is: 0.5208968070E-17 + + Components of Laplacian in x/y/z are: + 0.1524791188E-01 0.7066915053E-02 0.1012247381E-01 + Total: 0.3243730074E-01 + + Hessian matrix: + 0.1524791188E-01 -0.6245932406E-02 0.1697385280E-01 + -0.6245932406E-02 0.7066915053E-02 -0.3677710991E-02 + 0.1697385280E-01 -0.3677710991E-02 0.1012247381E-01 + Eigenvalues of Hessian: -0.4642536810E-02 0.5175935953E-02 0.3190390159E-01 + Eigenvectors(columns) of Hessian: + -0.6664252754E+00 0.1260824544E+00 0.7348337002E+00 + -0.1246012400E+00 0.9529019844E+00 -0.2765001612E+00 + 0.7350863101E+00 0.2758278863E+00 0.6193279372E+00 + Determinant of Hessian: -0.7666339481E-06 + Ellipticity of electron density: -1.896946 + eta index: 0.145516 + + ---------------- CP 71, Type (3,-1) ---------------- + Connected atoms: 51(N ) -- 52(N ) + Position (Bohr): -1.486324210716 4.203995581690 -3.000957419380 + Position (Angstrom): -0.786528900324 2.224658656567 -1.588038277226 + Density of all electrons: 0.5307254512E+00 + Density of Alpha electrons: 0.2653627256E+00 + Density of Beta electrons: 0.2653627256E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4869502475E+00 + G(r) in X,Y,Z: 0.2406995393E+00 0.5642384111E-01 0.1898268671E+00 + Hamiltonian kinetic energy K(r): 0.8092705788E+00 + Potential energy density V(r): -0.1296220826E+01 + Energy density E(r) or H(r): -0.8092705788E+00 + Laplacian of electron density: -0.1289281325E+01 + Electron localization function (ELF): 0.8079784739E+00 + Localized orbital locator (LOL): 0.6722732072E+00 + Local information entropy: 0.1202576049E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5307254512E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4201671339E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1079022022E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1908866044E-01 + Wavefunction value for orbital 1 : -0.7299403275E-07 + Average local ionization energy (ALIE): 0.8889115661E+00 + Delta-g (under promolecular approximation): 0.7885088486E+00 + Delta-g (under Hirshfeld partition): 0.1058668822E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5292075100E+02 + ESP from electrons: -0.4544410097E+02 + Total ESP: 0.7476650031E+01 a.u. ( 0.2034500E+03 eV, 0.4691673E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1994931997E-16 0.1283695372E-14 0.1422473250E-15 + Norm of gradient is: 0.1291706656E-14 + + Components of Laplacian in x/y/z are: + -0.9933914928E+00 0.4472556795E+00 -0.7431455119E+00 + Total: -0.1289281325E+01 + + Hessian matrix: + -0.9933914928E+00 0.1686481544E+00 0.6368590667E-01 + 0.1686481544E+00 0.4472556795E+00 0.7021144537E+00 + 0.6368590667E-01 0.7021144537E+00 -0.7431455119E+00 + Eigenvalues of Hessian: -0.1071240935E+01 -0.1008666572E+01 0.7906261820E+00 + Eigenvectors(columns) of Hessian: + 0.2122200599E+00 0.9720632091E+00 -0.1002784310E+00 + -0.4294442099E+00 0.5924586321E-03 -0.9030931954E+00 + 0.8778042588E+00 -0.2347184836E+00 -0.4175726484E+00 + Determinant of Hessian: 0.8542912935E+00 + Ellipticity of electron density: 0.062037 + eta index: 1.354927 + + ---------------- CP 72, Type (3,-1) ---------------- + Connected atoms: 21(H ) -- 51(N ) + Position (Bohr): 1.385811963444 3.601036055974 -4.045894591238 + Position (Angstrom): 0.733340109651 1.905586216461 -2.140995215399 + Density of all electrons: 0.6957696530E-02 + Density of Alpha electrons: 0.3478848265E-02 + Density of Beta electrons: 0.3478848265E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5182169373E-02 + G(r) in X,Y,Z: 0.4047898077E-02 0.6038727428E-03 0.5303985536E-03 + Hamiltonian kinetic energy K(r): -0.1134323263E-02 + Potential energy density V(r): -0.4047846110E-02 + Energy density E(r) or H(r): 0.1134323263E-02 + Laplacian of electron density: 0.2526597055E-01 + Electron localization function (ELF): 0.1928416925E-01 + Localized orbital locator (LOL): 0.1231890453E+00 + Local information entropy: 0.2669211291E-03 + Reduced density gradient (RDG): 0.2066232270E-15 + Reduced density gradient with promolecular approximation: 0.2598450212E+00 + Sign(lambda2)*rho: -0.6957696530E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1224780647E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1094244654E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3596260112E-03 + Wavefunction value for orbital 1 : -0.4899012387E-05 + Average local ionization energy (ALIE): 0.4173657488E+00 + Delta-g (under promolecular approximation): 0.1564646363E-01 + Delta-g (under Hirshfeld partition): 0.1278938517E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4614427991E+02 + ESP from electrons: -0.4029404457E+02 + Total ESP: 0.5850235347E+01 a.u. ( 0.1591930E+03 eV, 0.3671081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2059984128E-17 -0.2439454888E-18 0.4336808690E-18 + Norm of gradient is: 0.2119227006E-17 + + Components of Laplacian in x/y/z are: + 0.3026276243E-01 -0.2293951269E-02 -0.2702840614E-02 + Total: 0.2526597055E-01 + + Hessian matrix: + 0.3026276243E-01 0.4513714587E-02 -0.9497294875E-02 + 0.4513714587E-02 -0.2293951269E-02 -0.1015786433E-02 + -0.9497294875E-02 -0.1015786433E-02 -0.2702840614E-02 + Eigenvalues of Hessian: -0.5257475558E-02 -0.2878412314E-02 0.3340185842E-01 + Eigenvectors(columns) of Hessian: + 0.2666380909E+00 0.1037571523E+00 0.9581954821E+00 + -0.7681078648E-01 -0.9887383926E+00 0.1284386784E+00 + 0.9607310922E+00 -0.1078463926E+00 -0.2556656489E+00 + Determinant of Hessian: 0.5054764155E-06 + Ellipticity of electron density: 0.826519 + eta index: 0.157401 + + ---------------- CP 73, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 12(C ) + Position (Bohr): 5.237159380197 2.622160077270 -6.135389495095 + Position (Angstrom): 2.771385393867 1.387587356231 -3.246708300818 + Density of all electrons: 0.3173931872E+00 + Density of Alpha electrons: 0.1586965936E+00 + Density of Beta electrons: 0.1586965936E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1056785914E+00 + G(r) in X,Y,Z: 0.3846842358E-01 0.4024684261E-01 0.2696332526E-01 + Hamiltonian kinetic energy K(r): 0.3104831831E+00 + Potential energy density V(r): -0.4161617745E+00 + Energy density E(r) or H(r): -0.3104831831E+00 + Laplacian of electron density: -0.8192183666E+00 + Electron localization function (ELF): 0.9415095319E+00 + Localized orbital locator (LOL): 0.8004972310E+00 + Local information entropy: 0.7783049959E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3173931872E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2240191376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6367468627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7685723940E-02 + Wavefunction value for orbital 1 : 0.9398033233E-06 + Average local ionization energy (ALIE): 0.5634370287E+00 + Delta-g (under promolecular approximation): 0.3953597538E+00 + Delta-g (under Hirshfeld partition): 0.5678786554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4357055713E+02 + ESP from electrons: -0.3895554110E+02 + Total ESP: 0.4615016033E+01 a.u. ( 0.1255810E+03 eV, 0.2895969E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1110223025E-15 -0.8673617380E-17 0.1283695372E-15 + Norm of gradient is: 0.1699409349E-15 + + Components of Laplacian in x/y/z are: + -0.1821732685E+00 -0.6398994397E+00 0.2854341658E-02 + Total: -0.8192183666E+00 + + Hessian matrix: + -0.1821732685E+00 0.4424907163E-01 -0.4373444862E+00 + 0.4424907163E-01 -0.6398994397E+00 -0.1699213504E-01 + -0.4373444862E+00 -0.1699213504E-01 0.2854341658E-02 + Eigenvalues of Hessian: -0.6466744930E+00 -0.5315958477E+00 0.3590519741E+00 + Eigenvectors(columns) of Hessian: + -0.1884871896E+00 0.7533645125E+00 -0.6300115005E+00 + 0.9768310994E+00 0.2100284924E+00 -0.4109787803E-01 + -0.1013586828E+00 0.6231612502E+00 0.7754975652E+00 + Determinant of Hessian: 0.1234311087E+00 + Ellipticity of electron density: 0.216478 + eta index: 1.801061 + + ---------------- CP 74, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 28(O ) + Position (Bohr): 2.651451007562 4.980746311184 1.211847861088 + Position (Angstrom): 1.403087449027 2.635697441167 0.641282271169 + Density of all electrons: 0.3304018180E+00 + Density of Alpha electrons: 0.1652009090E+00 + Density of Beta electrons: 0.1652009090E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4846082776E+00 + G(r) in X,Y,Z: 0.1324963336E+00 0.2230233048E+00 0.1290886392E+00 + Hamiltonian kinetic energy K(r): 0.5471622609E+00 + Potential energy density V(r): -0.1031770538E+01 + Energy density E(r) or H(r): -0.5471622609E+00 + Laplacian of electron density: -0.2502159332E+00 + Electron localization function (ELF): 0.4667455462E+00 + Localized orbital locator (LOL): 0.4833594980E+00 + Local information entropy: 0.8053959232E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3304018180E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3267591549E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1099157933E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3450165568E-02 + Wavefunction value for orbital 1 : 0.1486834175E-06 + Average local ionization energy (ALIE): 0.1075090769E+01 + Delta-g (under promolecular approximation): 0.3402740435E+00 + Delta-g (under Hirshfeld partition): 0.4403530687E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5216242797E+02 + ESP from electrons: -0.4501955063E+02 + Total ESP: 0.7142877336E+01 a.u. ( 0.1943676E+03 eV, 0.4482227E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2471980953E-14 0.1278144257E-13 0.2095545959E-14 + Norm of gradient is: 0.1318587414E-13 + + Components of Laplacian in x/y/z are: + -0.6793550898E+00 0.1129633740E+01 -0.7004945836E+00 + Total: -0.2502159332E+00 + + Hessian matrix: + -0.6793550898E+00 -0.3603201255E+00 -0.5640792562E-01 + -0.3603201255E+00 0.1129633740E+01 0.2998716813E+00 + -0.5640792562E-01 0.2998716813E+00 -0.7004945836E+00 + Eigenvalues of Hessian: -0.7494904429E+00 -0.7473045411E+00 0.1246579051E+01 + Eigenvectors(columns) of Hessian: + 0.7013582692E+00 0.6880976360E+00 -0.1860597257E+00 + 0.2415073484E+00 0.1619515497E-01 0.9702638392E+00 + -0.6706495201E+00 0.7254373579E+00 0.1548220296E+00 + Determinant of Hessian: 0.6982059489E+00 + Ellipticity of electron density: 0.002925 + eta index: 0.601238 + + ---------------- CP 75, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 33(H ) + Position (Bohr): -3.948120037331 6.856425836281 5.037567081349 + Position (Angstrom): -2.089255149665 3.628264300806 2.665765697845 + Density of all electrons: 0.2738441627E+00 + Density of Alpha electrons: 0.1369220814E+00 + Density of Beta electrons: 0.1369220814E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4551404050E-01 + G(r) in X,Y,Z: 0.1917356608E-01 0.1553173811E-01 0.1080873631E-01 + Hamiltonian kinetic energy K(r): 0.2915153194E+00 + Potential energy density V(r): -0.3370293599E+00 + Energy density E(r) or H(r): -0.2915153194E+00 + Laplacian of electron density: -0.9840051158E+00 + Electron localization function (ELF): 0.9814978519E+00 + Localized orbital locator (LOL): 0.8792998061E+00 + Local information entropy: 0.6861579190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2738441627E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1824190837E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1477711232E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8348473855E-02 + Wavefunction value for orbital 1 : -0.3575386369E-06 + Average local ionization energy (ALIE): 0.4593050194E+00 + Delta-g (under promolecular approximation): 0.2795932345E+00 + Delta-g (under Hirshfeld partition): 0.4891760546E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3577622858E+02 + ESP from electrons: -0.3202856555E+02 + Total ESP: 0.3747663030E+01 a.u. ( 0.1019791E+03 eV, 0.2351696E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9367506770E-16 0.2775557562E-16 0.9887923813E-16 + Norm of gradient is: 0.1390053741E-15 + + Components of Laplacian in x/y/z are: + -0.6063500615E+00 -0.3175620307E+00 -0.6009302357E-01 + Total: -0.9840051158E+00 + + Hessian matrix: + -0.6063500615E+00 0.1449456944E+00 0.1932810395E+00 + 0.1449456944E+00 -0.3175620307E+00 0.4562752001E+00 + 0.1932810395E+00 0.4562752001E+00 -0.6009302357E-01 + Eigenvalues of Hessian: -0.6678242066E+00 -0.6626945583E+00 0.3465136491E+00 + Eigenvectors(columns) of Hessian: + -0.9482082665E+00 -0.2012478683E+00 0.2457648852E+00 + -0.2053760080E-01 0.8109208286E+00 0.5847953631E+00 + 0.3169846846E+00 -0.5494603765E+00 0.7730549815E+00 + Determinant of Hessian: 0.1533542821E+00 + Ellipticity of electron density: 0.007741 + eta index: 1.927267 + + ---------------- CP 76, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 25(C ) + Position (Bohr): -0.945398734600 5.824536721534 2.450514315956 + Position (Angstrom): -0.500283465567 3.082212097104 1.296756330995 + Density of all electrons: 0.2913114264E+00 + Density of Alpha electrons: 0.1456557132E+00 + Density of Beta electrons: 0.1456557132E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8435261797E-01 + G(r) in X,Y,Z: 0.1988188931E-01 0.2202367822E-01 0.4244705044E-01 + Hamiltonian kinetic energy K(r): 0.2627092544E+00 + Potential energy density V(r): -0.3470618724E+00 + Energy density E(r) or H(r): -0.2627092544E+00 + Laplacian of electron density: -0.7134265458E+00 + Electron localization function (ELF): 0.9499571680E+00 + Localized orbital locator (LOL): 0.8133440848E+00 + Local information entropy: 0.7233983878E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2913114264E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2038316187E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4076534304E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8885491966E-02 + Wavefunction value for orbital 1 : -0.2268832213E-05 + Average local ionization energy (ALIE): 0.5460846139E+00 + Delta-g (under promolecular approximation): 0.3663609928E+00 + Delta-g (under Hirshfeld partition): 0.5334929554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4744275938E+02 + ESP from electrons: -0.4226238190E+02 + Total ESP: 0.5180377473E+01 a.u. ( 0.1409652E+03 eV, 0.3250739E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 -0.4163336342E-16 0.1214306433E-16 + Norm of gradient is: 0.8778797778E-16 + + Components of Laplacian in x/y/z are: + -0.4897699550E-01 -0.2153886092E+00 -0.4490609411E+00 + Total: -0.7134265458E+00 + + Hessian matrix: + -0.4897699550E-01 0.4269932376E+00 -0.1508573300E+00 + 0.4269932376E+00 -0.2153886092E+00 -0.1625687106E+00 + -0.1508573300E+00 -0.1625687106E+00 -0.4490609411E+00 + Eigenvalues of Hessian: -0.5788418629E+00 -0.4970316790E+00 0.3624469961E+00 + Eigenvectors(columns) of Hessian: + 0.5189753057E+00 0.4286232518E+00 -0.7395584764E+00 + -0.7729537370E+00 -0.1340986742E+00 -0.6201290721E+00 + -0.3649755506E+00 0.8934761629E+00 0.2617120438E+00 + Determinant of Hessian: 0.1042769950E+00 + Ellipticity of electron density: 0.164598 + eta index: 1.597039 + + ---------------- CP 77, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 35(H ) + Position (Bohr): -4.954501302306 6.812327938765 3.203312648151 + Position (Angstrom): -2.621809180569 3.604928698392 1.695120052799 + Density of all electrons: 0.2711380084E+00 + Density of Alpha electrons: 0.1355690042E+00 + Density of Beta electrons: 0.1355690042E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490927058E-01 + G(r) in X,Y,Z: 0.1635898248E-01 0.1604570126E-01 0.1250458684E-01 + Hamiltonian kinetic energy K(r): 0.2876437427E+00 + Potential energy density V(r): -0.3325530133E+00 + Energy density E(r) or H(r): -0.2876437427E+00 + Laplacian of electron density: -0.9709378885E+00 + Electron localization function (ELF): 0.9813820587E+00 + Localized orbital locator (LOL): 0.8789623827E+00 + Local information entropy: 0.6803528706E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2711380084E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1811786311E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9432029698E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8573546358E-02 + Wavefunction value for orbital 1 : -0.1203350723E-04 + Average local ionization energy (ALIE): 0.4601234004E+00 + Delta-g (under promolecular approximation): 0.2814741264E+00 + Delta-g (under Hirshfeld partition): 0.4878330024E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3644272024E+02 + ESP from electrons: -0.3256064989E+02 + Total ESP: 0.3882070351E+01 a.u. ( 0.1056365E+03 eV, 0.2436038E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3313321839E-15 0.2220446049E-15 -0.1127570259E-15 + Norm of gradient is: 0.4144863925E-15 + + Components of Laplacian in x/y/z are: + -0.3738872983E+00 -0.3536935154E+00 -0.2433570747E+00 + Total: -0.9709378885E+00 + + Hessian matrix: + -0.3738872983E+00 -0.2915501596E+00 0.3437610171E+00 + -0.2915501596E+00 -0.3536935154E+00 -0.3534079521E+00 + 0.3437610171E+00 -0.3534079521E+00 -0.2433570747E+00 + Eigenvalues of Hessian: -0.6586584750E+00 -0.6549702911E+00 0.3426908777E+00 + Eigenvectors(columns) of Hessian: + 0.6893876288E+00 -0.4911678119E+00 0.5324461267E+00 + -0.1597346627E+00 -0.8200045422E+00 -0.5496156733E+00 + -0.7065617700E+00 -0.2938481433E+00 0.6437575117E+00 + Determinant of Hessian: 0.1478374386E+00 + Ellipticity of electron density: 0.005631 + eta index: 1.922019 + + ---------------- CP 78, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 21(H ) + Position (Bohr): 3.791490934219 3.675968934189 -4.738382711228 + Position (Angstrom): 2.006370597734 1.945238987960 -2.507444147318 + Density of all electrons: 0.2849331780E+00 + Density of Alpha electrons: 0.1424665890E+00 + Density of Beta electrons: 0.1424665890E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3625398855E-01 + G(r) in X,Y,Z: 0.1392153326E-01 0.7011527244E-02 0.1532092805E-01 + Hamiltonian kinetic energy K(r): 0.3087757335E+00 + Potential energy density V(r): -0.3450297221E+00 + Energy density E(r) or H(r): -0.3087757335E+00 + Laplacian of electron density: -0.1090086980E+01 + Electron localization function (ELF): 0.9896292599E+00 + Localized orbital locator (LOL): 0.9071604663E+00 + Local information entropy: 0.7098450918E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2849331780E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806817713E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6155838995E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1222623849E-01 + Wavefunction value for orbital 1 : -0.1521110293E-05 + Average local ionization energy (ALIE): 0.4827486141E+00 + Delta-g (under promolecular approximation): 0.2932166543E+00 + Delta-g (under Hirshfeld partition): 0.5224425008E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4467001476E+02 + ESP from electrons: -0.3932803692E+02 + Total ESP: 0.5341977843E+01 a.u. ( 0.1453626E+03 eV, 0.3352145E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4640385298E-16 0.7806255642E-16 -0.1457167720E-15 + Norm of gradient is: 0.1716987418E-15 + + Components of Laplacian in x/y/z are: + -0.4878650343E+00 0.3621249035E-01 -0.6384344361E+00 + Total: -0.1090086980E+01 + + Hessian matrix: + -0.4878650343E+00 -0.4257416059E+00 -0.1384721078E+00 + -0.4257416059E+00 0.3621249035E-01 0.2654454478E+00 + -0.1384721078E+00 0.2654454478E+00 -0.6384344361E+00 + Eigenvalues of Hessian: -0.7350878871E+00 -0.7184890271E+00 0.3634899342E+00 + Eigenvectors(columns) of Hessian: + -0.4734535670E+00 -0.7478319986E+00 -0.4653912566E+00 + -0.5087865841E+00 -0.1991113843E+00 0.8375505170E+00 + 0.7190117744E+00 -0.6333261075E+00 0.2862168930E+00 + Determinant of Hessian: 0.1919781469E+00 + Ellipticity of electron density: 0.023102 + eta index: 2.022306 + + ---------------- CP 79, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 24(C ) + Position (Bohr): 1.239909669060 6.213889813114 1.721980813749 + Position (Angstrom): 0.656131940445 3.288248880162 0.911233004248 + Density of all electrons: 0.2864716561E+00 + Density of Alpha electrons: 0.1432358281E+00 + Density of Beta electrons: 0.1432358281E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8369957177E-01 + G(r) in X,Y,Z: 0.1150049686E-01 0.2810362457E-01 0.4409545034E-01 + Hamiltonian kinetic energy K(r): 0.2546919132E+00 + Potential energy density V(r): -0.3383914850E+00 + Energy density E(r) or H(r): -0.2546919132E+00 + Laplacian of electron density: -0.6839693657E+00 + Electron localization function (ELF): 0.9480061448E+00 + Localized orbital locator (LOL): 0.8102656450E+00 + Local information entropy: 0.7131189322E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2864716561E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2008041441E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3716963674E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8289197512E-02 + Wavefunction value for orbital 1 : -0.1662722668E-05 + Average local ionization energy (ALIE): 0.5429684708E+00 + Delta-g (under promolecular approximation): 0.3573732231E+00 + Delta-g (under Hirshfeld partition): 0.5258679915E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4738514776E+02 + ESP from electrons: -0.4218992495E+02 + Total ESP: 0.5195222815E+01 a.u. ( 0.1413692E+03 eV, 0.3260054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2949029909E-16 -0.2220446049E-15 -0.4770489559E-16 + Norm of gradient is: 0.2290179936E-15 + + Components of Laplacian in x/y/z are: + 0.1977088605E+00 -0.4643850805E+00 -0.4172931458E+00 + Total: -0.6839693657E+00 + + Hessian matrix: + 0.1977088605E+00 -0.2774156144E+00 -0.2047127115E+00 + -0.2774156144E+00 -0.4643850805E+00 0.7536087553E-01 + -0.2047127115E+00 0.7536087553E-01 -0.4172931458E+00 + Eigenvalues of Hessian: -0.5652623794E+00 -0.4785196846E+00 0.3598126982E+00 + Eigenvectors(columns) of Hessian: + -0.3394740945E+00 0.2572892499E+00 -0.9047428259E+00 + -0.9405686698E+00 -0.8326453435E-01 0.3292378998E+00 + 0.9376382165E-02 0.9627404942E+00 0.2702643599E+00 + Determinant of Hessian: 0.9732544006E-01 + Ellipticity of electron density: 0.181273 + eta index: 1.570991 + + ---------------- CP 80, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 20(H ) + Position (Bohr): 6.262355240496 3.767949176523 -7.773306607630 + Position (Angstrom): 3.313895679850 1.993912836057 -4.113456710120 + Density of all electrons: 0.2848264446E+00 + Density of Alpha electrons: 0.1424132223E+00 + Density of Beta electrons: 0.1424132223E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4003918506E-01 + G(r) in X,Y,Z: 0.1845012678E-01 0.6801173999E-02 0.1478788428E-01 + Hamiltonian kinetic energy K(r): 0.3109818097E+00 + Potential energy density V(r): -0.3510209948E+00 + Energy density E(r) or H(r): -0.3109818097E+00 + Laplacian of electron density: -0.1083770499E+01 + Electron localization function (ELF): 0.9873644740E+00 + Localized orbital locator (LOL): 0.8983946414E+00 + Local information entropy: 0.7096178544E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2848264446E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1843195415E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3860914938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8083179991E-02 + Wavefunction value for orbital 1 : 0.3729804081E-06 + Average local ionization energy (ALIE): 0.4895354521E+00 + Delta-g (under promolecular approximation): 0.2922243745E+00 + Delta-g (under Hirshfeld partition): 0.5157889730E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3563185701E+02 + ESP from electrons: -0.3187633316E+02 + Total ESP: 0.3755523848E+01 a.u. ( 0.1021930E+03 eV, 0.2356629E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6071532166E-17 -0.2029626467E-15 -0.1014813233E-15 + Norm of gradient is: 0.2270003490E-15 + + Components of Laplacian in x/y/z are: + -0.6873122459E+00 0.5714295021E-01 -0.4536012029E+00 + Total: -0.1083770499E+01 + + Hessian matrix: + -0.6873122459E+00 0.1533049409E+00 -0.8494009157E-01 + 0.1533049409E+00 0.5714295021E-01 -0.4531232757E+00 + -0.8494009157E-01 -0.4531232757E+00 -0.4536012029E+00 + Eigenvalues of Hessian: -0.7216302383E+00 -0.7135972941E+00 0.3514570338E+00 + Eigenvectors(columns) of Hessian: + 0.6292469244E+00 -0.7591985180E+00 -0.1663307499E+00 + -0.4796784145E+00 -0.2109747837E+00 -0.8517031521E+00 + -0.6115201769E+00 -0.6157168594E+00 0.4969263752E+00 + Determinant of Hessian: 0.1809839894E+00 + Ellipticity of electron density: 0.011257 + eta index: 2.053253 + + ---------------- CP 81, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 53(N ) + Position (Bohr): -0.533749473779 6.914913414325 0.325066587800 + Position (Angstrom): -0.282448057855 3.659214594228 0.172017830290 + Density of all electrons: 0.6666266357E-01 + Density of Alpha electrons: 0.3333133178E-01 + Density of Beta electrons: 0.3333133178E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4526928271E-01 + G(r) in X,Y,Z: 0.9146839497E-02 0.6483485168E-02 0.2963895805E-01 + Hamiltonian kinetic energy K(r): 0.1194596143E-01 + Potential energy density V(r): -0.5721524414E-01 + Energy density E(r) or H(r): -0.1194596143E-01 + Laplacian of electron density: 0.1332932851E+00 + Electron localization function (ELF): 0.3256910871E+00 + Localized orbital locator (LOL): 0.4100766263E+00 + Local information entropy: 0.2011596864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.7452595718E-01 + Sign(lambda2)*rho: -0.6666266357E-01 + Sign(lambda2)*rho with promolecular approximation: -0.7125504600E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1738174998E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1527725147E-02 + Wavefunction value for orbital 1 : -0.3446433061E-05 + Average local ionization energy (ALIE): 0.4548887459E+00 + Delta-g (under promolecular approximation): 0.1301286571E+00 + Delta-g (under Hirshfeld partition): 0.1435009889E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4405049036E+02 + ESP from electrons: -0.3968679257E+02 + Total ESP: 0.4363697782E+01 a.u. ( 0.1187423E+03 eV, 0.2738264E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2428612866E-16 0.5204170428E-17 -0.3382710778E-16 + Norm of gradient is: 0.4196632765E-16 + + Components of Laplacian in x/y/z are: + -0.3810468777E-01 -0.6966238866E-01 0.2410603616E+00 + Total: 0.1332932851E+00 + + Hessian matrix: + -0.3810468777E-01 -0.2146010152E-01 0.1059437113E+00 + -0.2146010152E-01 -0.6966238866E-01 -0.6395028578E-01 + 0.1059437113E+00 -0.6395028578E-01 0.2410603616E+00 + Eigenvalues of Hessian: -0.8233563195E-01 -0.7375692172E-01 0.2893858388E+00 + Eigenvectors(columns) of Hessian: + 0.5264218522E-01 -0.9481489468E+00 0.3134363971E+00 + 0.9827846569E+00 -0.6473011618E-02 -0.1846413232E+00 + 0.1770963535E+00 0.3177604047E+00 0.9314854839E+00 + Determinant of Hessian: 0.1757388908E-02 + Ellipticity of electron density: 0.116311 + eta index: 0.284519 + + ---------------- CP 82, Type (3,-1) ---------------- + Connected atoms: 52(N ) -- 53(N ) + Position (Bohr): -1.248705299815 6.385255069910 -1.960290422165 + Position (Angstrom): -0.660786387796 3.378931468799 -1.037341018161 + Density of all electrons: 0.5374090497E+00 + Density of Alpha electrons: 0.2687045249E+00 + Density of Beta electrons: 0.2687045249E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4900164823E+00 + G(r) in X,Y,Z: 0.2443482368E+00 0.5399626934E-01 0.1916719762E+00 + Hamiltonian kinetic energy K(r): 0.8184764559E+00 + Potential energy density V(r): -0.1308492938E+01 + Energy density E(r) or H(r): -0.8184764559E+00 + Laplacian of electron density: -0.1313839894E+01 + Electron localization function (ELF): 0.8124623093E+00 + Localized orbital locator (LOL): 0.6754775595E+00 + Local information entropy: 0.1215283703E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5374090497E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4211131690E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5280715487E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1538637277E-01 + Wavefunction value for orbital 1 : 0.2961018516E-06 + Average local ionization energy (ALIE): 0.8918976879E+00 + Delta-g (under promolecular approximation): 0.8061922921E+00 + Delta-g (under Hirshfeld partition): 0.1082553520E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4893603675E+02 + ESP from electrons: -0.4279444385E+02 + Total ESP: 0.6141592902E+01 a.u. ( 0.1671212E+03 eV, 0.3853911E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7979727989E-16 -0.1645818898E-15 -0.1040834086E-15 + Norm of gradient is: 0.2104475238E-15 + + Components of Laplacian in x/y/z are: + -0.1004076565E+01 0.4128031779E+00 -0.7225665069E+00 + Total: -0.1313839894E+01 + + Hessian matrix: + -0.1004076565E+01 0.1669092622E+00 0.6652526442E-01 + 0.1669092622E+00 0.4128031779E+00 0.7481237746E+00 + 0.6652526442E-01 0.7481237746E+00 -0.7225665069E+00 + Eigenvalues of Hessian: -0.1096837002E+01 -0.1019003786E+01 0.8020008938E+00 + Eigenvectors(columns) of Hessian: + 0.1898090402E+00 0.9768497330E+00 -0.9867688402E-01 + -0.4527273250E+00 -0.2101820854E-02 -0.8916465396E+00 + 0.8712120852E+00 -0.2139162956E+00 -0.4418476220E+00 + Determinant of Hessian: 0.8963812075E+00 + Ellipticity of electron density: 0.076382 + eta index: 1.367626 + + ---------------- CP 83, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 23(C ) + Position (Bohr): 3.531749144192 6.779992496418 1.010642065051 + Position (Angstrom): 1.868921161733 3.587817519198 0.534808749205 + Density of all electrons: 0.2534689662E+00 + Density of Alpha electrons: 0.1267344831E+00 + Density of Beta electrons: 0.1267344831E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6054398323E-01 + G(r) in X,Y,Z: 0.1741755015E-01 0.1626087170E-01 0.2686556138E-01 + Hamiltonian kinetic energy K(r): 0.2073340072E+00 + Potential energy density V(r): -0.2678779904E+00 + Energy density E(r) or H(r): -0.2073340072E+00 + Laplacian of electron density: -0.5871600958E+00 + Electron localization function (ELF): 0.9586271594E+00 + Localized orbital locator (LOL): 0.8280121430E+00 + Local information entropy: 0.6422053887E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2534689662E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1803777246E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2025119058E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6059313902E-02 + Wavefunction value for orbital 1 : 0.9855117744E-07 + Average local ionization energy (ALIE): 0.5127204226E+00 + Delta-g (under promolecular approximation): 0.3130438688E+00 + Delta-g (under Hirshfeld partition): 0.4732188728E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4310902303E+02 + ESP from electrons: -0.3859562487E+02 + Total ESP: 0.4513398164E+01 a.u. ( 0.1228158E+03 eV, 0.2832202E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.6245004514E-16 -0.6938893904E-17 + Norm of gradient is: 0.7177647666E-16 + + Components of Laplacian in x/y/z are: + -0.8424030853E-01 -0.9535856672E-01 -0.4075612205E+00 + Total: -0.5871600958E+00 + + Hessian matrix: + -0.8424030853E-01 0.3826001589E+00 -0.1256357659E+00 + 0.3826001589E+00 -0.9535856672E-01 -0.1324382102E+00 + -0.1256357659E+00 -0.1324382102E+00 -0.4075612205E+00 + Eigenvalues of Hessian: -0.4740693185E+00 -0.4506098296E+00 0.3375190522E+00 + Eigenvectors(columns) of Hessian: + 0.6337693117E+00 0.3485980635E+00 -0.6905185368E+00 + -0.7298675393E+00 -0.2615429039E-01 -0.6830880822E+00 + -0.2561832050E+00 0.9369073291E+00 0.2378546242E+00 + Determinant of Hessian: 0.7210091944E-01 + Ellipticity of electron density: 0.052062 + eta index: 1.404571 + + ---------------- CP 84, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 32(H ) + Position (Bohr): -0.059040479622 7.904059765519 2.458797110548 + Position (Angstrom): -0.031242876337 4.182648301528 1.301139397136 + Density of all electrons: 0.2850857570E+00 + Density of Alpha electrons: 0.1425428785E+00 + Density of Beta electrons: 0.1425428785E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4032412414E-01 + G(r) in X,Y,Z: 0.1821002054E-01 0.3849371010E-02 0.1826473259E-01 + Hamiltonian kinetic energy K(r): 0.3108728645E+00 + Potential energy density V(r): -0.3511969886E+00 + Energy density E(r) or H(r): -0.3108728645E+00 + Laplacian of electron density: -0.1082194961E+01 + Electron localization function (ELF): 0.9872246635E+00 + Localized orbital locator (LOL): 0.8978846490E+00 + Local information entropy: 0.7101699099E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2850857570E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1834850711E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2356278179E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1040342676E-01 + Wavefunction value for orbital 1 : 0.2390116578E-05 + Average local ionization energy (ALIE): 0.4794490634E+00 + Delta-g (under promolecular approximation): 0.2936880998E+00 + Delta-g (under Hirshfeld partition): 0.5188911152E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4032334368E+02 + ESP from electrons: -0.3602387702E+02 + Total ESP: 0.4299466668E+01 a.u. ( 0.1169944E+03 eV, 0.2697958E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 -0.2255140519E-16 0.3816391647E-16 + Norm of gradient is: 0.4463332596E-16 + + Components of Laplacian in x/y/z are: + -0.7143523103E+00 0.2665422623E+00 -0.6343849132E+00 + Total: -0.1082194961E+01 + + Hessian matrix: + -0.7143523103E+00 -0.7839656182E-01 -0.1986718966E-01 + -0.7839656182E-01 0.2665422623E+00 0.2819112925E+00 + -0.1986718966E-01 0.2819112925E+00 -0.6343849132E+00 + Eigenvalues of Hessian: -0.7215079276E+00 -0.7142893789E+00 0.3536023452E+00 + Eigenvectors(columns) of Hessian: + -0.9227443579E+00 0.3779500610E+00 -0.7547583313E-01 + -0.1716700995E+00 -0.2277177272E+00 0.9584748372E+00 + 0.3450684380E+00 0.8973841920E+00 0.2750079726E+00 + Determinant of Hessian: 0.1822344316E+00 + Ellipticity of electron density: 0.010106 + eta index: 2.040450 + + ---------------- CP 85, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 31(H ) + Position (Bohr): 5.497953882250 7.117586548778 0.148620532448 + Position (Angstrom): 2.909391901083 3.766464598243 0.078646598844 + Density of all electrons: 0.2775518603E+00 + Density of Alpha electrons: 0.1387759302E+00 + Density of Beta electrons: 0.1387759302E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4303995900E-01 + G(r) in X,Y,Z: 0.1001105921E-01 0.1536225083E-01 0.1766664896E-01 + Hamiltonian kinetic energy K(r): 0.2978438602E+00 + Potential energy density V(r): -0.3408838192E+00 + Energy density E(r) or H(r): -0.2978438602E+00 + Laplacian of electron density: -0.1019215605E+01 + Electron localization function (ELF): 0.9841370694E+00 + Localized orbital locator (LOL): 0.8873668515E+00 + Local information entropy: 0.6940956933E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2775518603E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1821325943E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3701049705E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9016876283E-02 + Wavefunction value for orbital 1 : -0.1097140825E-05 + Average local ionization energy (ALIE): 0.4645217357E+00 + Delta-g (under promolecular approximation): 0.2873970961E+00 + Delta-g (under Hirshfeld partition): 0.5024008499E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3773865205E+02 + ESP from electrons: -0.3359481772E+02 + Total ESP: 0.4143834339E+01 a.u. ( 0.1127595E+03 eV, 0.2600297E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1006139616E-15 -0.1092875790E-15 -0.1049507703E-15 + Norm of gradient is: 0.1818835022E-15 + + Components of Laplacian in x/y/z are: + -0.4211504593E-01 -0.4742806207E+00 -0.5028199383E+00 + Total: -0.1019215605E+01 + + Hessian matrix: + -0.4211504593E-01 -0.3677303148E+00 -0.3383873166E+00 + -0.3677303148E+00 -0.4742806207E+00 0.1952931559E+00 + -0.3383873166E+00 0.1952931559E+00 -0.5028199383E+00 + Eigenvalues of Hessian: -0.6852794482E+00 -0.6817112320E+00 0.3477750753E+00 + Eigenvectors(columns) of Hessian: + -0.3122173786E+00 0.5300051145E+00 -0.7884255749E+00 + -0.8785995783E+00 0.1545891394E+00 0.4518461895E+00 + 0.3613628225E+00 0.8337846104E+00 0.4173968543E+00 + Determinant of Hessian: 0.1624675421E+00 + Ellipticity of electron density: 0.005234 + eta index: 1.970467 + + ---------------- CP 86, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 29(H ) + Position (Bohr): 4.871005013914 8.344213240967 1.749356734261 + Position (Angstrom): 2.577624847557 4.415567490035 0.925719717511 + Density of all electrons: 0.2713487330E+00 + Density of Alpha electrons: 0.1356743665E+00 + Density of Beta electrons: 0.1356743665E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4537813664E-01 + G(r) in X,Y,Z: 0.1982421294E-01 0.1744603910E-01 0.8107884597E-02 + Hamiltonian kinetic energy K(r): 0.2873555864E+00 + Potential energy density V(r): -0.3327337230E+00 + Energy density E(r) or H(r): -0.2873555864E+00 + Laplacian of electron density: -0.9679097989E+00 + Electron localization function (ELF): 0.9810469976E+00 + Localized orbital locator (LOL): 0.8779918378E+00 + Local information entropy: 0.6808052520E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2713487330E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1814295835E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2771494353E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7844361498E-02 + Wavefunction value for orbital 1 : 0.1490974731E-05 + Average local ionization energy (ALIE): 0.4726516466E+00 + Delta-g (under promolecular approximation): 0.2794768083E+00 + Delta-g (under Hirshfeld partition): 0.4861597023E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3555057076E+02 + ESP from electrons: -0.3173421534E+02 + Total ESP: 0.3816355421E+01 a.u. ( 0.1038483E+03 eV, 0.2394801E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1370431546E-15 -0.1266348137E-15 0.3816391647E-16 + Norm of gradient is: 0.1904565221E-15 + + Components of Laplacian in x/y/z are: + -0.5602902702E+00 -0.4178746769E+00 0.1025514814E-01 + Total: -0.9679097989E+00 + + Hessian matrix: + -0.5602902702E+00 0.1506843457E+00 0.2559534601E+00 + 0.1506843457E+00 -0.4178746769E+00 0.3975777017E+00 + 0.2559534601E+00 0.3975777017E+00 0.1025514814E-01 + Eigenvalues of Hessian: -0.6586837768E+00 -0.6543863926E+00 0.3451603704E+00 + Eigenvectors(columns) of Hessian: + -0.8364963678E+00 -0.4506957747E+00 0.3116843680E+00 + -0.2667997378E+00 0.8318010004E+00 0.4867494178E+00 + 0.4786352750E+00 -0.3240068124E+00 0.8160440301E+00 + Determinant of Hessian: 0.1487757517E+00 + Ellipticity of electron density: 0.006567 + eta index: 1.908341 + + ---------------- CP 87, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 30(H ) + Position (Bohr): 3.998126280001 8.593768052006 -0.141103868093 + Position (Angstrom): 2.115717313689 4.547626208908 -0.074668951365 + Density of all electrons: 0.2739213871E+00 + Density of Alpha electrons: 0.1369606935E+00 + Density of Beta electrons: 0.1369606935E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4373171585E-01 + G(r) in X,Y,Z: 0.1718863609E-01 0.1282423548E-01 0.1371884428E-01 + Hamiltonian kinetic energy K(r): 0.2927394069E+00 + Potential energy density V(r): -0.3364711228E+00 + Energy density E(r) or H(r): -0.2927394069E+00 + Laplacian of electron density: -0.9960307643E+00 + Electron localization function (ELF): 0.9829097549E+00 + Localized orbital locator (LOL): 0.8835240168E+00 + Local information entropy: 0.6863234325E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2739213871E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1813512498E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2241338569E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8361516713E-02 + Wavefunction value for orbital 1 : 0.2363548308E-05 + Average local ionization energy (ALIE): 0.4700615363E+00 + Delta-g (under promolecular approximation): 0.2857418512E+00 + Delta-g (under Hirshfeld partition): 0.4959122358E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3687873748E+02 + ESP from electrons: -0.3291372084E+02 + Total ESP: 0.3965016649E+01 a.u. ( 0.1078936E+03 eV, 0.2488088E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.1144917494E-15 -0.2636779683E-15 + Norm of gradient is: 0.2874620526E-15 + + Components of Laplacian in x/y/z are: + -0.5447060142E+00 -0.2013102224E+00 -0.2500145277E+00 + Total: -0.9960307643E+00 + + Hessian matrix: + -0.5447060142E+00 -0.2435794491E+00 0.2315006851E+00 + -0.2435794491E+00 -0.2013102224E+00 -0.4397271909E+00 + 0.2315006851E+00 -0.4397271909E+00 -0.2500145277E+00 + Eigenvalues of Hessian: -0.6721277011E+00 -0.6659815422E+00 0.3420784790E+00 + Eigenvectors(columns) of Hessian: + -0.9288718087E+00 0.1078460908E+00 -0.3543534727E+00 + -0.1763266426E+00 0.7125751523E+00 0.6790769967E+00 + 0.3257392793E+00 0.6932574363E+00 -0.6428748314E+00 + Determinant of Hessian: 0.1531227570E+00 + Ellipticity of electron density: 0.009229 + eta index: 1.964835 + + ---------------- CP 88, Type (3,+3) ---------------- + Position (Bohr): -1.597537168017 -0.277364587154 3.509396150240 + Position (Angstrom): -0.845380262885 -0.146775018633 1.857092466738 + Density of all electrons: 0.5256400613E-02 + Density of Alpha electrons: 0.2628200306E-02 + Density of Beta electrons: 0.2628200306E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5248862378E-02 + G(r) in X,Y,Z: 0.1930933115E-02 0.1797942725E-02 0.1519986538E-02 + Hamiltonian kinetic energy K(r): -0.1566930351E-02 + Potential energy density V(r): -0.3681932027E-02 + Energy density E(r) or H(r): 0.1566930351E-02 + Laplacian of electron density: 0.2726317092E-01 + Electron localization function (ELF): 0.7471220103E-02 + Localized orbital locator (LOL): 0.7997435802E-01 + Local information entropy: 0.2069938117E-03 + Reduced density gradient (RDG): 0.5494071895E-15 + Reduced density gradient with promolecular approximation: 0.2333530716E+00 + Sign(lambda2)*rho: 0.5256400613E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9944117282E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1822067257E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5612026871E-03 + Wavefunction value for orbital 1 : -0.2808699268E-04 + Average local ionization energy (ALIE): 0.4346639178E+00 + Delta-g (under promolecular approximation): 0.1564143318E-01 + Delta-g (under Hirshfeld partition): 0.9575603195E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4874119339E+02 + ESP from electrons: -0.4270978257E+02 + Total ESP: 0.6031410816E+01 a.u. ( 0.1641230E+03 eV, 0.3784771E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1084202172E-18 0.2168404345E-18 0.2818925648E-17 + Norm of gradient is: 0.2829331463E-17 + + Components of Laplacian in x/y/z are: + 0.1084123108E-01 0.9609297008E-02 0.6812642827E-02 + Total: 0.2726317092E-01 + + Hessian matrix: + 0.1084123108E-01 0.4185669325E-02 0.2951250945E-02 + 0.4185669325E-02 0.9609297008E-02 -0.1028023066E-02 + 0.2951250945E-02 -0.1028023066E-02 0.6812642827E-02 + Eigenvalues of Hessian: 0.3568323948E-02 0.8897826653E-02 0.1479702031E-01 + Eigenvectors(columns) of Hessian: + -0.5566348722E+00 -0.2842559033E+00 -0.7806127083E+00 + 0.4987435766E+00 0.6371236743E+00 -0.5876463805E+00 + 0.6643887896E+00 -0.7164300420E+00 -0.2128744491E+00 + Determinant of Hessian: 0.4698102474E-06 + Ellipticity of electron density: -0.598967 + eta index: 0.241152 + + ---------------- CP 89, Type (3,+1) ---------------- + Position (Bohr): 0.648664471040 0.301647405095 -0.301957920474 + Position (Angstrom): 0.343258455597 0.159624932504 -0.159789250166 + Density of all electrons: 0.1246047491E+02 + Density of Alpha electrons: 0.6230237455E+01 + Density of Beta electrons: 0.6230237455E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2268952799E+03 + G(r) in X,Y,Z: 0.8221433553E+02 0.1029334616E+03 0.4174748277E+02 + Hamiltonian kinetic energy K(r): 0.2516420631E+03 + Potential energy density V(r): -0.4785373430E+03 + Energy density E(r) or H(r): -0.2516420631E+03 + Laplacian of electron density: -0.9898713280E+02 + Electron localization function (ELF): 0.4180083474E+00 + Localized orbital locator (LOL): 0.4587248158E+00 + Local information entropy: 0.1398570584E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246047491E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630583593E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6691542935E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1014456692E+02 + Wavefunction value for orbital 1 : 0.4390065703E-05 + Average local ionization energy (ALIE): 0.6930140787E+01 + Delta-g (under promolecular approximation): 0.1783532022E-02 + Delta-g (under Hirshfeld partition): 0.3239660692E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1761019021E+03 + ESP from electrons: -0.7995138779E+02 + Total ESP: 0.9615051429E+02 a.u. ( 0.2616389E+04 eV, 0.6033541E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 -0.5329070518E-14 0.5329070518E-14 + Norm of gradient is: 0.1035785128E-13 + + Components of Laplacian in x/y/z are: + -0.5863716593E+01 0.1814050310E+03 -0.2745284472E+03 + Total: -0.9898713280E+02 + + Hessian matrix: + -0.5863716593E+01 0.1114786195E+02 -0.3793489232E+03 + 0.1114786195E+02 0.1814050310E+03 -0.3665184232E+01 + -0.3793489232E+03 -0.3665184232E+01 -0.2745284472E+03 + Eigenvalues of Hessian: -0.5426435365E+03 0.1798928068E+03 0.2637635969E+03 + Eigenvectors(columns) of Hessian: + 0.5771948157E+00 0.1075241894E+00 0.8094965679E+00 + -0.4753169586E-02 -0.9908341792E+00 0.1350001361E+00 + 0.8165926476E+00 -0.8176905313E-01 -0.5713932708E+00 + Determinant of Hessian: -0.2574798746E+08 + Ellipticity of electron density: -4.016483 + eta index: 2.057310 + + ---------------- CP 90, Type (3,-3) ---------------- + Corresponding nucleus: 78(Sm) + Position (Bohr): 0.392118247881 0.303679007423 -0.664049995106 + Position (Angstrom): 0.207500040758 0.160700010158 -0.351400124310 + Density of all electrons: 0.2997320783E+03 + Density of Alpha electrons: 0.1498660391E+03 + Density of Beta electrons: 0.1498660391E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4648680654E+03 + G(r) in X,Y,Z: 0.1547108012E+03 0.1550679540E+03 0.1550893102E+03 + Hamiltonian kinetic energy K(r): 0.7498425416E+07 + Potential energy density V(r): -0.7498890284E+07 + Energy density E(r) or H(r): -0.7498425416E+07 + Laplacian of electron density: -0.2999184219E+08 + Electron localization function (ELF): 0.9998545607E+00 + Localized orbital locator (LOL): 0.9880830297E+00 + Local information entropy: -0.8958094515E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2997320783E+03 + Sign(lambda2)*rho with promolecular approximation: -0.7671681998E+06 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1999356292E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2879611225E+07 + Wavefunction value for orbital 1 : 0.3886442605E-04 + Average local ionization energy (ALIE): 0.3072915252E+01 + Delta-g (under promolecular approximation): 0.1334786415E-02 + Delta-g (under Hirshfeld partition): 0.7653724426E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2539781728E+09 + ESP from electrons: -0.8325745774E+02 + Total ESP: 0.2539780896E+09 a.u. ( 0.6911095E+10 eV, 0.1593738E+12 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2208688787E-09 -0.2660325293E-09 -0.4036380119E-09 + Norm of gradient is: 0.5314884880E-09 + + Components of Laplacian in x/y/z are: + -0.9997241300E+07 -0.9997304698E+07 -0.9997296196E+07 + Total: -0.2999184219E+08 + + Hessian matrix: + -0.9997241300E+07 0.1245778890E+02 0.8581954452E+01 + 0.1245778890E+02 -0.9997304698E+07 -0.2609402775E+02 + 0.8581954452E+01 -0.2609402775E+02 -0.9997296196E+07 + Eigenvalues of Hessian: -0.9997329455E+07 -0.9997274072E+07 -0.9997238666E+07 + Eigenvectors(columns) of Hessian: + -0.1683619178E+00 -0.4129143919E-01 0.9848600315E+00 + 0.7539663378E+00 0.6382071709E+00 0.1556482203E+00 + 0.6349716735E+00 -0.7687565441E+00 0.7631742804E-01 + Determinant of Hessian: -0.9991844411E+21 + Ellipticity of electron density: 0.000006 + eta index: -1.000009 + + ---------------- CP 91, Type (3,+3) ---------------- + Position (Bohr): 0.455670577303 -2.862977395174 1.720775828895 + Position (Angstrom): 0.241130485188 -1.515022392856 0.910595353724 + Density of all electrons: 0.4370228030E-02 + Density of Alpha electrons: 0.2185114015E-02 + Density of Beta electrons: 0.2185114015E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3847652852E-02 + G(r) in X,Y,Z: 0.1500159765E-02 0.1513327518E-02 0.8341655689E-03 + Hamiltonian kinetic energy K(r): -0.1233497505E-02 + Potential energy density V(r): -0.2614155346E-02 + Energy density E(r) or H(r): 0.1233497505E-02 + Laplacian of electron density: 0.2032460143E-01 + Electron localization function (ELF): 0.7502979540E-02 + Localized orbital locator (LOL): 0.8018277372E-01 + Local information entropy: 0.1750203640E-03 + Reduced density gradient (RDG): 0.6211845309E-15 + Reduced density gradient with promolecular approximation: 0.4298092050E+00 + Sign(lambda2)*rho: 0.4370228030E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9394106155E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7886757559E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4797565003E-03 + Wavefunction value for orbital 1 : 0.2179637615E-04 + Average local ionization energy (ALIE): 0.4301655141E+00 + Delta-g (under promolecular approximation): 0.1028304224E-01 + Delta-g (under Hirshfeld partition): 0.6941564845E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5098856071E+02 + ESP from electrons: -0.4389281906E+02 + Total ESP: 0.7095741646E+01 a.u. ( 0.1930849E+03 eV, 0.4452649E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7589415207E-18 0.2168404345E-18 -0.2656295323E-17 + Norm of gradient is: 0.2771085861E-17 + + Components of Laplacian in x/y/z are: + 0.8967161848E-02 0.8936623950E-02 0.2420815630E-02 + Total: 0.2032460143E-01 + + Hessian matrix: + 0.8967161848E-02 -0.2898219420E-02 0.1669001356E-02 + -0.2898219420E-02 0.8936623950E-02 0.7022916943E-03 + 0.1669001356E-02 0.7022916943E-03 0.2420815630E-02 + Eigenvalues of Hessian: 0.1725824567E-02 0.6696046668E-02 0.1190273019E-01 + Eigenvectors(columns) of Hessian: + -0.2988740962E+00 0.6238693702E+00 -0.7221227621E+00 + -0.2107731798E+00 0.6948667202E+00 0.6875572033E+00 + 0.9307249547E+00 0.3576971485E+00 -0.7618273203E-01 + Determinant of Hessian: 0.1375503526E-06 + Ellipticity of electron density: -0.742262 + eta index: 0.144994 + + ---------------- CP 92, Type (3,+1) ---------------- + Position (Bohr): -2.732680623125 0.143895163933 3.603704028647 + Position (Angstrom): -1.446072310434 0.076146041513 1.906998046799 + Density of all electrons: 0.6669297719E-02 + Density of Alpha electrons: 0.3334648860E-02 + Density of Beta electrons: 0.3334648860E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5715765658E-02 + G(r) in X,Y,Z: 0.5577257187E-03 0.3111138265E-02 0.2046901674E-02 + Hamiltonian kinetic energy K(r): -0.1030130917E-02 + Potential energy density V(r): -0.4685634741E-02 + Energy density E(r) or H(r): 0.1030130917E-02 + Laplacian of electron density: 0.2698358630E-01 + Electron localization function (ELF): 0.1384675878E-01 + Localized orbital locator (LOL): 0.1061075494E+00 + Local information entropy: 0.2568801219E-03 + Reduced density gradient (RDG): 0.5775762067E-15 + Reduced density gradient with promolecular approximation: 0.4725080619E+00 + Sign(lambda2)*rho: 0.6669297719E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8890217152E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2152709157E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4745462791E-03 + Wavefunction value for orbital 1 : 0.1580439932E-04 + Average local ionization energy (ALIE): 0.3799596653E+00 + Delta-g (under promolecular approximation): 0.1336187250E-01 + Delta-g (under Hirshfeld partition): 0.1237716387E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4633387079E+02 + ESP from electrons: -0.4105335133E+02 + Total ESP: 0.5280519463E+01 a.u. ( 0.1436902E+03 eV, 0.3313579E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6234162492E-18 -0.4119968255E-17 0.8673617380E-18 + Norm of gradient is: 0.4256184046E-17 + + Components of Laplacian in x/y/z are: + -0.2722247712E-02 0.1999602703E-01 0.9709806981E-02 + Total: 0.2698358630E-01 + + Hessian matrix: + -0.2722247712E-02 0.6358744946E-02 -0.3101094268E-02 + 0.6358744946E-02 0.1999602703E-01 -0.5611256335E-02 + -0.3101094268E-02 -0.5611256335E-02 0.9709806981E-02 + Eigenvalues of Hessian: -0.4576808717E-02 0.7247059820E-02 0.2431333520E-01 + Eigenvectors(columns) of Hessian: + 0.9672366501E+00 -0.2096761264E-01 -0.2530091341E+00 + -0.2222868394E+00 0.4114952849E+00 -0.8838892417E+00 + 0.1226451129E+00 0.9111706699E+00 0.3933524966E+00 + Determinant of Hessian: -0.8064345865E-06 + Ellipticity of electron density: -1.631540 + eta index: 0.188243 + + ---------------- CP 93, Type (3,+1) ---------------- + Position (Bohr): 1.734840686391 1.130640728717 1.811730736465 + Position (Angstrom): 0.918038155786 0.598309307356 0.958726618030 + Density of all electrons: 0.2031924370E-01 + Density of Alpha electrons: 0.1015962185E-01 + Density of Beta electrons: 0.1015962185E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2017015790E-01 + G(r) in X,Y,Z: 0.3732644975E-02 0.6678432346E-02 0.9759080579E-02 + Hamiltonian kinetic energy K(r): -0.5227893032E-03 + Potential energy density V(r): -0.1964736860E-01 + Energy density E(r) or H(r): 0.5227893032E-03 + Laplacian of electron density: 0.8277178881E-01 + Electron localization function (ELF): 0.4429002955E-01 + Localized orbital locator (LOL): 0.1772120036E+00 + Local information entropy: 0.7006154549E-03 + Reduced density gradient (RDG): 0.2708895805E-15 + Reduced density gradient with promolecular approximation: 0.7351047212E-01 + Sign(lambda2)*rho: 0.2031924370E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2402931013E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1001063023E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2393940660E-02 + Wavefunction value for orbital 1 : 0.4635848577E-05 + Average local ionization energy (ALIE): 0.5674372403E+00 + Delta-g (under promolecular approximation): 0.4449780634E-01 + Delta-g (under Hirshfeld partition): 0.3970058972E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5761339809E+02 + ESP from electrons: -0.4788685748E+02 + Total ESP: 0.9726540606E+01 a.u. ( 0.2646726E+03 eV, 0.6103501E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-17 0.5095750211E-17 -0.1084202172E-17 + Norm of gradient is: 0.1011799402E-16 + + Components of Laplacian in x/y/z are: + 0.7892443564E-03 0.2251264263E-01 0.5946990182E-01 + Total: 0.8277178881E-01 + + Hessian matrix: + 0.7892443564E-03 0.1927707228E-01 0.2239392927E-01 + 0.1927707228E-01 0.2251264263E-01 -0.1529364731E-01 + 0.2239392927E-01 -0.1529364731E-01 0.5946990182E-01 + Eigenvalues of Hessian: -0.1972353446E-01 0.3369166247E-01 0.6880366080E-01 + Eigenvectors(columns) of Hessian: + -0.8111002107E+00 0.5275998151E+00 0.2524972939E+00 + 0.4873231626E+00 0.8483032080E+00 -0.2071178469E+00 + 0.3234696021E+00 0.4494554944E-01 0.9451705212E+00 + Determinant of Hessian: -0.4572131687E-04 + Ellipticity of electron density: -1.585413 + eta index: 0.286664 + + ---------------- CP 94, Type (3,-1) ---------------- + Position (Bohr): 0.559216252439 0.673162380473 -0.830574927205 + Position (Angstrom): 0.295924496757 0.356222190984 -0.439521323424 + Density of all electrons: 0.1392764161E+02 + Density of Alpha electrons: 0.6963820803E+01 + Density of Beta electrons: 0.6963820803E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1894152223E+03 + G(r) in X,Y,Z: 0.8432217207E+02 0.3822391157E+02 0.6686913870E+02 + Hamiltonian kinetic energy K(r): 0.3082836234E+03 + Potential energy density V(r): -0.4976988457E+03 + Energy density E(r) or H(r): -0.3082836234E+03 + Laplacian of electron density: -0.4754736041E+03 + Electron localization function (ELF): 0.5989724565E+00 + Localized orbital locator (LOL): 0.5499807218E+00 + Local information entropy: 0.1507074469E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1392764161E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654706347E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1596667717E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3136005823E+02 + Wavefunction value for orbital 1 : -0.1474424589E-05 + Average local ionization energy (ALIE): 0.6204026559E+01 + Delta-g (under promolecular approximation): 0.1959286865E-02 + Delta-g (under Hirshfeld partition): 0.4026116390E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777558213E+03 + ESP from electrons: -0.8006473859E+02 + Total ESP: 0.9769108269E+02 a.u. ( 0.2658310E+04 eV, 0.6130213E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4529709940E-13 0.1065814104E-13 -0.1509903313E-13 + Norm of gradient is: 0.4892242826E-13 + + Components of Laplacian in x/y/z are: + -0.5870929715E+01 -0.3332700346E+03 -0.1363326398E+03 + Total: -0.4754736041E+03 + + Hessian matrix: + -0.5870929715E+01 -0.2885314136E+03 -0.7901444397E+02 + -0.2885314136E+03 -0.3332700346E+03 0.2291093948E+03 + -0.7901444397E+02 0.2291093948E+03 -0.1363326398E+03 + Eigenvalues of Hessian: -0.5665074851E+03 -0.1649411379E+03 0.2559750189E+03 + Eigenvectors(columns) of Hessian: + 0.3805937284E+00 -0.5822727192E+00 -0.7184058006E+00 + 0.8433849128E+00 -0.1000669783E+00 0.5279095459E+00 + -0.3792760245E+00 -0.8068116759E+00 0.4529951621E+00 + Determinant of Hessian: 0.2391840540E+08 + Ellipticity of electron density: 2.434604 + eta index: 2.213136 + + ---------------- CP 95, Type (3,-1) ---------------- + Position (Bohr): 0.310854730513 0.351219760127 -0.617568338043 + Position (Angstrom): 0.164497239289 0.185857493078 -0.326803090668 + Density of all electrons: 0.1683103910E+01 + Density of Alpha electrons: 0.8415519548E+00 + Density of Beta electrons: 0.8415519548E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4301738046E+03 + G(r) in X,Y,Z: 0.1848809070E+03 0.1231879382E+03 0.1221049593E+03 + Hamiltonian kinetic energy K(r): 0.1079699834E+03 + Potential energy density V(r): -0.5381437880E+03 + Energy density E(r) or H(r): -0.1079699834E+03 + Laplacian of electron density: 0.1288815285E+04 + Electron localization function (ELF): 0.2526053894E-03 + Localized orbital locator (LOL): 0.1564685680E-01 + Local information entropy: 0.3109937693E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1683103910E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6357649413E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3558823973E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1322536109E+03 + Wavefunction value for orbital 1 : -0.2917450503E-05 + Average local ionization energy (ALIE): 0.4191655014E+01 + Delta-g (under promolecular approximation): 0.1372939365E-02 + Delta-g (under Hirshfeld partition): 0.7235069111E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6267820216E+03 + ESP from electrons: -0.8259042180E+02 + Total ESP: 0.5441915998E+03 a.u. ( 0.1480821E+05 eV, 0.3414857E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4263256415E-13 -0.1776356839E-14 -0.1865174681E-13 + Norm of gradient is: 0.4656800005E-13 + + Components of Laplacian in x/y/z are: + 0.1022073084E+04 0.1368595614E+03 0.1298826390E+03 + Total: 0.1288815285E+04 + + Hessian matrix: + 0.1022073084E+04 -0.7393290168E+03 -0.7141549686E+03 + -0.7393290168E+03 0.1368595614E+03 0.4814819209E+03 + -0.7141549686E+03 0.4814819209E+03 0.1298826390E+03 + Eigenvalues of Hessian: -0.3488448543E+03 -0.2286608470E+03 0.1866320986E+04 + Eigenvectors(columns) of Hessian: + -0.5110152015E-01 0.6326330797E+00 -0.7727638845E+00 + -0.7412491614E+00 0.4945248144E+00 0.4538665979E+00 + 0.6692819401E+00 0.5960038544E+00 0.4436677700E+00 + Determinant of Hessian: 0.1488711244E+09 + Ellipticity of electron density: 0.525599 + eta index: 0.186916 + + ---------------- CP 96, Type (3,+1) ---------------- + Position (Bohr): -1.630623807506 0.704905531552 4.413333732389 + Position (Angstrom): -0.862888958488 0.373019943137 2.335435635290 + Density of all electrons: 0.6974202606E-02 + Density of Alpha electrons: 0.3487101303E-02 + Density of Beta electrons: 0.3487101303E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5381787937E-02 + G(r) in X,Y,Z: 0.1698426016E-02 0.1550113515E-02 0.2133248407E-02 + Hamiltonian kinetic energy K(r): -0.9420986379E-03 + Potential energy density V(r): -0.4439689299E-02 + Energy density E(r) or H(r): 0.9420986379E-03 + Laplacian of electron density: 0.2529554630E-01 + Electron localization function (ELF): 0.1804723612E-01 + Localized orbital locator (LOL): 0.1195794241E+00 + Local information entropy: 0.2674944833E-03 + Reduced density gradient (RDG): 0.3757520473E-14 + Reduced density gradient with promolecular approximation: 0.4281823934E+00 + Sign(lambda2)*rho: 0.6974202606E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8928654967E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1633190980E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4231164119E-03 + Wavefunction value for orbital 1 : 0.3510550872E-04 + Average local ionization energy (ALIE): 0.3716531526E+00 + Delta-g (under promolecular approximation): 0.1392075286E-01 + Delta-g (under Hirshfeld partition): 0.1312372966E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4576458000E+02 + ESP from electrons: -0.4064839754E+02 + Total ESP: 0.5116182458E+01 a.u. ( 0.1392184E+03 eV, 0.3210456E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2217193443E-16 -0.1713039433E-16 0.1214306433E-16 + Norm of gradient is: 0.3053684819E-16 + + Components of Laplacian in x/y/z are: + 0.7470442687E-02 0.6540875980E-02 0.1128422763E-01 + Total: 0.2529554630E-01 + + Hessian matrix: + 0.7470442687E-02 -0.2923380166E-02 -0.3353996082E-03 + -0.2923380166E-02 0.6540875980E-02 -0.1291271660E-01 + -0.3353996082E-03 -0.1291271660E-01 0.1128422763E-01 + Eigenvalues of Hessian: -0.4717018209E-02 0.7792029703E-02 0.2222053481E-01 + Eigenvectors(columns) of Hessian: + 0.1994320465E+00 0.9736699346E+00 0.1104251663E+00 + 0.7605311755E+00 -0.8273805901E-01 -0.6440083421E+00 + 0.6179151963E+00 -0.2124176832E+00 0.7570069603E+00 + Determinant of Hessian: -0.8167190008E-06 + Ellipticity of electron density: -1.605365 + eta index: 0.212282 + + ---------------- CP 97, Type (3,+1) ---------------- + Position (Bohr): 0.323608786058 -2.950864838889 2.064596180066 + Position (Angstrom): 0.171246394830 -1.561530425195 1.092537248208 + Density of all electrons: 0.4408347476E-02 + Density of Alpha electrons: 0.2204173738E-02 + Density of Beta electrons: 0.2204173738E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3723389182E-02 + G(r) in X,Y,Z: 0.1533349110E-02 0.1596239355E-02 0.5938007168E-03 + Hamiltonian kinetic energy K(r): -0.1173490704E-02 + Potential energy density V(r): -0.2549898477E-02 + Energy density E(r) or H(r): 0.1173490704E-02 + Laplacian of electron density: 0.1958751954E-01 + Electron localization function (ELF): 0.8239926384E-02 + Localized orbital locator (LOL): 0.8374158277E-01 + Local information entropy: 0.1764082699E-03 + Reduced density gradient (RDG): 0.1154904530E-14 + Reduced density gradient with promolecular approximation: 0.4502909899E+00 + Sign(lambda2)*rho: 0.4408347476E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8683235610E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4947775495E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4310728469E-03 + Wavefunction value for orbital 1 : 0.1925485303E-04 + Average local ionization energy (ALIE): 0.4086052304E+00 + Delta-g (under promolecular approximation): 0.1005593371E-01 + Delta-g (under Hirshfeld partition): 0.7225574505E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4963091000E+02 + ESP from electrons: -0.4302131233E+02 + Total ESP: 0.6609597670E+01 a.u. ( 0.1798563E+03 eV, 0.4147589E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-17 -0.2385244779E-17 0.1138412281E-17 + Norm of gradient is: 0.5078708969E-17 + + Components of Laplacian in x/y/z are: + 0.9383616741E-02 0.9713396480E-02 0.4905063220E-03 + Total: 0.1958751954E-01 + + Hessian matrix: + 0.9383616741E-02 -0.3121874515E-02 0.3599125892E-02 + -0.3121874515E-02 0.9713396480E-02 0.1710456631E-02 + 0.3599125892E-02 0.1710456631E-02 0.4905063220E-03 + Eigenvalues of Hessian: -0.1442511507E-02 0.8203963010E-02 0.1282606804E-01 + Eigenvectors(columns) of Hessian: + -0.3679895970E+00 0.5716166451E+00 -0.7333744388E+00 + -0.2406838057E+00 0.7032808429E+00 0.6689300126E+00 + 0.8981397231E+00 0.4226706367E+00 -0.1212211644E+00 + Determinant of Hessian: -0.1517876787E-06 + Ellipticity of electron density: -1.175831 + eta index: 0.112467 + + ---------------- CP 98, Type (3,+1) ---------------- + Position (Bohr): 0.296322820461 0.354606613340 -0.665886919255 + Position (Angstrom): 0.156807283659 0.187649738615 -0.352372182708 + Density of all electrons: 0.1539654362E+01 + Density of Alpha electrons: 0.7698271808E+00 + Density of Beta electrons: 0.7698271808E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4409380632E+03 + G(r) in X,Y,Z: 0.1655199477E+03 0.1089312291E+03 0.1664868864E+03 + Hamiltonian kinetic energy K(r): 0.7648605881E+02 + Potential energy density V(r): -0.5174241220E+03 + Energy density E(r) or H(r): -0.7648605881E+02 + Laplacian of electron density: 0.1457808018E+04 + Electron localization function (ELF): 0.1786687078E-03 + Localized orbital locator (LOL): 0.1319155272E-01 + Local information entropy: 0.2894574140E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1539654362E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5816774698E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3726774271E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1431269833E+03 + Wavefunction value for orbital 1 : -0.2145702394E-05 + Average local ionization energy (ALIE): 0.4564856303E+01 + Delta-g (under promolecular approximation): 0.1380131745E-02 + Delta-g (under Hirshfeld partition): 0.6861436716E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6076687403E+03 + ESP from electrons: -0.8256289719E+02 + Total ESP: 0.5251058431E+03 a.u. ( 0.1428886E+05 eV, 0.3295092E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1243449788E-13 -0.3108624469E-13 -0.5329070518E-14 + Norm of gradient is: 0.3390236480E-13 + + Components of Laplacian in x/y/z are: + 0.1087497468E+04 0.9158106629E+02 0.2787294830E+03 + Total: 0.1457808018E+04 + + Hessian matrix: + 0.1087497468E+04 -0.7277895545E+03 -0.6002101923E+00 + -0.7277895545E+03 0.9158106629E+02 -0.1681877722E+02 + -0.6002101923E+00 -0.1681877722E+02 0.2787294830E+03 + Eigenvalues of Hessian: -0.2927017380E+03 0.2790866194E+03 0.1471423136E+04 + Eigenvectors(columns) of Hessian: + 0.4662783371E+00 -0.1779571705E-01 -0.8844590577E+00 + 0.8842406050E+00 -0.2059144501E-01 0.4665774801E+00 + 0.2651537087E-01 0.9996295838E+00 -0.6134350871E-02 + Determinant of Hessian: -0.1201992884E+09 + Ellipticity of electron density: -2.048785 + eta index: 0.198924 + + ---------------- CP 99, Type (3,+1) ---------------- + Position (Bohr): 0.380872219928 -0.009637577355 -0.977545045439 + Position (Angstrom): 0.201548899052 -0.005099986305 -0.517294560677 + Density of all electrons: 0.1255976297E+02 + Density of Alpha electrons: 0.6279881485E+01 + Density of Beta electrons: 0.6279881485E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1918607015E+03 + G(r) in X,Y,Z: 0.7789051677E+02 0.5700722602E+02 0.5696295869E+02 + Hamiltonian kinetic energy K(r): 0.2553495698E+03 + Potential energy density V(r): -0.4472102713E+03 + Energy density E(r) or H(r): -0.2553495698E+03 + Laplacian of electron density: -0.2539554733E+03 + Electron localization function (ELF): 0.5077340847E+00 + Localized orbital locator (LOL): 0.5038672867E+00 + Local information entropy: 0.1406103042E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1255976297E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1632360056E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1679271136E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1926208075E+02 + Wavefunction value for orbital 1 : -0.3101626748E-05 + Average local ionization energy (ALIE): 0.6885954415E+01 + Delta-g (under promolecular approximation): 0.1886168515E-02 + Delta-g (under Hirshfeld partition): 0.3463355904E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760694644E+03 + ESP from electrons: -0.7974279516E+02 + Total ESP: 0.9632666923E+02 a.u. ( 0.2621182E+04 eV, 0.6044595E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2087219286E-13 0.3019806627E-13 0.8881784197E-14 + Norm of gradient is: 0.3776847537E-13 + + Components of Laplacian in x/y/z are: + 0.7983738799E+02 -0.1667012568E+03 -0.1670916045E+03 + Total: -0.2539554733E+03 + + Hessian matrix: + 0.7983738799E+02 -0.1036850366E+02 -0.1182524804E+02 + -0.1036850366E+02 -0.1667012568E+03 -0.3773197583E+03 + -0.1182524804E+02 -0.3773197583E+03 -0.1670916045E+03 + Eigenvalues of Hessian: -0.5446106520E+03 0.8022371953E+02 0.2104314592E+03 + Eigenvectors(columns) of Hessian: + -0.2512410701E-01 0.9996533142E+00 -0.7875959251E-02 + -0.7066765814E+00 -0.2333220659E-01 -0.7071519055E+00 + -0.7070905095E+00 -0.1220080419E-01 0.7070177875E+00 + Determinant of Hessian: -0.9193896114E+07 + Ellipticity of electron density: -7.788649 + eta index: 2.588067 + + ---------------- CP 100, Type (3,-1) ---------------- + Position (Bohr): 0.468635418715 0.354984438528 -0.713957384257 + Position (Angstrom): 0.247991183806 0.187849675094 -0.377809977304 + Density of all electrons: 0.1704296365E+01 + Density of Alpha electrons: 0.8521481824E+00 + Density of Beta electrons: 0.8521481824E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4333952147E+03 + G(r) in X,Y,Z: 0.1768968618E+03 0.1292253287E+03 0.1272730242E+03 + Hamiltonian kinetic energy K(r): 0.1112875807E+03 + Potential energy density V(r): -0.5446827953E+03 + Energy density E(r) or H(r): -0.1112875807E+03 + Laplacian of electron density: 0.1288430536E+04 + Electron localization function (ELF): 0.2594617208E-03 + Localized orbital locator (LOL): 0.1585449161E-01 + Local information entropy: 0.3141369266E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1704296365E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6394504290E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7635381996E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1108599252E+03 + Wavefunction value for orbital 1 : 0.9279142215E-05 + Average local ionization energy (ALIE): 0.4148233186E+01 + Delta-g (under promolecular approximation): 0.1475406341E-02 + Delta-g (under Hirshfeld partition): 0.7500732706E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6280431299E+03 + ESP from electrons: -0.8260173715E+02 + Total ESP: 0.5454413927E+03 a.u. ( 0.1484222E+05 eV, 0.3422699E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1065814104E-13 -0.7105427358E-14 0.1776356839E-14 + Norm of gradient is: 0.1293207299E-13 + + Components of Laplacian in x/y/z are: + 0.8940879011E+03 0.2136079919E+03 0.1807346430E+03 + Total: 0.1288430536E+04 + + Hessian matrix: + 0.8940879011E+03 0.7690844903E+03 -0.7484787656E+03 + 0.7690844903E+03 0.2136079919E+03 -0.5659860310E+03 + -0.7484787656E+03 -0.5659860310E+03 0.1807346430E+03 + Eigenvalues of Hessian: -0.3690574556E+03 -0.2464195126E+03 0.1903907504E+04 + Eigenvectors(columns) of Hessian: + -0.4093896143E-02 0.6852695762E+00 -0.7282780018E+00 + -0.6939741470E+00 -0.5263073374E+00 -0.4913252180E+00 + -0.7199882800E+00 0.5033946707E+00 0.4777140172E+00 + Determinant of Hessian: 0.1731469808E+09 + Ellipticity of electron density: 0.497680 + eta index: 0.193842 + + ---------------- CP 101, Type (3,-1) ---------------- + Position (Bohr): 0.776529292030 0.289255345357 -0.456143397732 + Position (Angstrom): 0.410921604941 0.153067336895 -0.241380690984 + Density of all electrons: 0.1430963309E+02 + Density of Alpha electrons: 0.7154816545E+01 + Density of Beta electrons: 0.7154816545E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1751164843E+03 + G(r) in X,Y,Z: 0.1530855815E+02 0.1140684022E+03 0.4573952400E+02 + Hamiltonian kinetic energy K(r): 0.3235124510E+03 + Potential energy density V(r): -0.4986289353E+03 + Energy density E(r) or H(r): -0.3235124510E+03 + Laplacian of electron density: -0.5935838668E+03 + Electron localization function (ELF): 0.6566402218E+00 + Localized orbital locator (LOL): 0.5803423141E+00 + Local information entropy: 0.1534380434E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430963309E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659771730E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691521910E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4993734508E+02 + Wavefunction value for orbital 1 : -0.4347257738E-05 + Average local ionization energy (ALIE): 0.6019276371E+01 + Delta-g (under promolecular approximation): 0.1758907829E-02 + Delta-g (under Hirshfeld partition): 0.3741590272E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1781681195E+03 + ESP from electrons: -0.8011409067E+02 + Total ESP: 0.9805402888E+02 a.u. ( 0.2668186E+04 eV, 0.6152988E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1054711873E-13 0.5329070518E-14 -0.1776356839E-14 + Norm of gradient is: 0.1194973430E-13 + + Components of Laplacian in x/y/z are: + -0.4887671559E+03 0.1862737305E+03 -0.2910904414E+03 + Total: -0.5935838668E+03 + + Hessian matrix: + -0.4887671559E+03 0.2322931470E+02 -0.1515012825E+03 + 0.2322931470E+02 0.1862737305E+03 0.9909608079E+01 + -0.1515012825E+03 0.9909608079E+01 -0.2910904414E+03 + Eigenvalues of Hessian: -0.5716543338E+03 -0.2090514027E+03 0.1871218697E+03 + Eigenvectors(columns) of Hessian: + 0.8789356405E+00 -0.4758671812E+00 0.3197758202E-01 + -0.3315872561E-01 0.5915625268E-02 0.9994325912E+00 + 0.4757863373E+00 0.8794972605E+00 0.1057969541E-01 + Determinant of Hessian: 0.2236202530E+08 + Ellipticity of electron density: 1.734516 + eta index: 3.054984 + + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + + ---------------- CP 103, Type (3,-3) ---------------- + Corresponding nucleus: 3(C ) + Position (Bohr): 2.643160634122 -5.469807747751 0.746438519151 + Position (Angstrom): 1.398700372333 -2.894497608131 0.394998253675 + Density of all electrons: 0.1124118619E+03 + Density of Alpha electrons: 0.5620593097E+02 + Density of Beta electrons: 0.5620593097E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5750114052E+01 + G(r) in X,Y,Z: 0.1793649188E+01 0.2011802399E+01 0.1944662466E+01 + Hamiltonian kinetic energy K(r): 0.6474835300E+05 + Potential energy density V(r): -0.6475410312E+05 + Energy density E(r) or H(r): -0.6474835300E+05 + Laplacian of electron density: -0.2589704116E+06 + Electron localization function (ELF): 0.9999994150E+00 + Localized orbital locator (LOL): 0.9992357146E+00 + Local information entropy: 0.3658400876E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124118619E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213903191E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1121258068E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3367001151E+04 + Wavefunction value for orbital 1 : -0.4356252046E-04 + Average local ionization energy (ALIE): 0.9517399985E+01 + Delta-g (under promolecular approximation): 0.5137155344E-01 + Delta-g (under Hirshfeld partition): 0.6140295761E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1059617060E+07 + ESP from electrons: -0.5174126028E+02 + Total ESP: 0.1059565318E+07 a.u. ( 0.2883224E+08 eV, 0.6648878E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6168843214E-11 -0.3206013233E-10 -0.2886579864E-14 + Norm of gradient is: 0.3264822690E-10 + + Components of Laplacian in x/y/z are: + -0.8632377307E+05 -0.8632329152E+05 -0.8632334698E+05 + Total: -0.2589704116E+06 + + Hessian matrix: + -0.8632377307E+05 -0.4627509211E+00 -0.7608976583E+00 + -0.4627509211E+00 -0.8632329152E+05 0.2172113439E+00 + -0.7608976583E+00 0.2172113439E+00 -0.8632334698E+05 + Eigenvalues of Hessian: -0.8632440710E+05 -0.8632350404E+05 -0.8632250042E+05 + Eigenvectors(columns) of Hessian: + -0.8120667026E+00 -0.1234004041E+00 0.5703683116E+00 + -0.2326453001E+00 -0.8279010725E+00 -0.5103488792E+00 + -0.5351857948E+00 0.5471308385E+00 -0.6436023700E+00 + Determinant of Hessian: -0.6432601930E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000022 + + ---------------- CP 104, Type (3,-3) ---------------- + Corresponding nucleus: 4(C ) + Position (Bohr): 3.595582298560 -7.865419326346 0.371897928053 + Position (Angstrom): 1.902700212324 -4.162200661699 0.196799908308 + Density of all electrons: 0.1124380540E+03 + Density of Alpha electrons: 0.5621902698E+02 + Density of Beta electrons: 0.5621902698E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778242898E+01 + G(r) in X,Y,Z: 0.1783335218E+01 0.2057647545E+01 0.1937260135E+01 + Hamiltonian kinetic energy K(r): 0.6476411023E+05 + Potential energy density V(r): -0.6476988848E+05 + Energy density E(r) or H(r): -0.6476411023E+05 + Laplacian of electron density: -0.2590333280E+06 + Electron localization function (ELF): 0.9999994097E+00 + Localized orbital locator (LOL): 0.9992322766E+00 + Local information entropy: 0.3658304189E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124380540E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213962040E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3749114752E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2381299539E+04 + Wavefunction value for orbital 1 : 0.1071048166E-04 + Average local ionization energy (ALIE): 0.9497446436E+01 + Delta-g (under promolecular approximation): 0.3747964002E-01 + Delta-g (under Hirshfeld partition): 0.4631984143E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4676523931E+07 + ESP from electrons: -0.4641549708E+02 + Total ESP: 0.4676477516E+07 a.u. ( 0.1272534E+09 eV, 0.2934536E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1847409725E-10 0.6507017147E-11 0.9512390875E-12 + Norm of gradient is: 0.1960965061E-10 + + Components of Laplacian in x/y/z are: + -0.8634485016E+05 -0.8634407745E+05 -0.8634440035E+05 + Total: -0.2590333280E+06 + + Hessian matrix: + -0.8634485016E+05 -0.2319427470E+00 -0.5124930176E+00 + -0.2319427470E+00 -0.8634407745E+05 -0.1589322597E+00 + -0.5124930176E+00 -0.1589322597E+00 -0.8634440035E+05 + Eigenvalues of Hessian: -0.8634525219E+05 -0.8634406623E+05 -0.8634400953E+05 + Eigenvectors(columns) of Hessian: + -0.8135580189E+00 -0.5656043654E+00 0.1349631495E+00 + -0.2327247306E+00 0.1040135063E+00 -0.9669645238E+00 + -0.5328813654E+00 0.8180910050E+00 0.2162511457E+00 + Determinant of Hessian: -0.6437291437E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000014 + + ---------------- CP 105, Type (3,-3) ---------------- + Corresponding nucleus: 5(C ) + Position (Bohr): 5.118512695743 -8.269065028904 -1.774263698007 + Position (Angstrom): 2.708600272305 -4.375800768771 -0.938899915118 + Density of all electrons: 0.1124494665E+03 + Density of Alpha electrons: 0.5622473326E+02 + Density of Beta electrons: 0.5622473326E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5748373130E+01 + G(r) in X,Y,Z: 0.1744977573E+01 0.2058805651E+01 0.1944589906E+01 + Hamiltonian kinetic energy K(r): 0.6477146166E+05 + Potential energy density V(r): -0.6477721003E+05 + Energy density E(r) or H(r): -0.6477146166E+05 + Laplacian of electron density: -0.2590628531E+06 + Electron localization function (ELF): 0.9999994160E+00 + Localized orbital locator (LOL): 0.9992363713E+00 + Local information entropy: 0.3658261990E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124494665E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213964733E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2835114323E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2085418799E+04 + Wavefunction value for orbital 1 : -0.1008988803E-04 + Average local ionization energy (ALIE): 0.9505928676E+01 + Delta-g (under promolecular approximation): 0.3624926101E-01 + Delta-g (under Hirshfeld partition): 0.4451655749E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3989245150E+07 + ESP from electrons: -0.4482089263E+02 + Total ESP: 0.3989200329E+07 a.u. ( 0.1085517E+09 eV, 0.2503263E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2914726793E-10 0.2462630100E-10 -0.6999373303E-11 + Norm of gradient is: 0.3879444748E-10 + + Components of Laplacian in x/y/z are: + -0.8635479152E+05 -0.8635384109E+05 -0.8635422052E+05 + Total: -0.2590628531E+06 + + Hessian matrix: + -0.8635479152E+05 -0.2848449584E+00 -0.6530130059E+00 + -0.2848449584E+00 -0.8635384109E+05 -0.1872144002E+00 + -0.6530130059E+00 -0.1872144002E+00 -0.8635422052E+05 + Eigenvalues of Hessian: -0.8635529844E+05 -0.8635379334E+05 -0.8635376135E+05 + Eigenvectors(columns) of Hessian: + -0.8147849616E+00 -0.5516350109E+00 0.1783936127E+00 + -0.2277430222E+00 0.2156962084E-01 -0.9734823405E+00 + -0.5331590590E+00 0.8338066719E+00 0.1432056273E+00 + Determinant of Hessian: -0.6439492897E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 106, Type (3,-3) ---------------- + Corresponding nucleus: 16(H ) + Position (Bohr): 5.850854638684 -10.075923523537 -2.151413851508 + Position (Angstrom): 3.096138939098 -5.331949107457 -1.138479181439 + Density of all electrons: 0.3928450825E+00 + Density of Alpha electrons: 0.1964225413E+00 + Density of Beta electrons: 0.1964225413E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7885036017E-02 + G(r) in X,Y,Z: 0.3055609253E-02 0.1875292357E-02 0.2954134407E-02 + Hamiltonian kinetic energy K(r): 0.3196098140E+01 + Potential energy density V(r): -0.3203983176E+01 + Energy density E(r) or H(r): -0.3196098140E+01 + Laplacian of electron density: -0.1275285242E+02 + Electron localization function (ELF): 0.9998297478E+00 + Localized orbital locator (LOL): 0.9871350102E+00 + Local information entropy: 0.9329701781E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3928450825E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852492967E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2218771544E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8565182623E-01 + Wavefunction value for orbital 1 : -0.5443922813E-05 + Average local ionization energy (ALIE): 0.4608194632E+00 + Delta-g (under promolecular approximation): 0.1215841884E+00 + Delta-g (under Hirshfeld partition): 0.2461131689E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4683976168E+02 + ESP from electrons: -0.2825238505E+02 + Total ESP: 0.1858737663E+02 a.u. ( 0.5057882E+03 eV, 0.1166376E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1864827737E-14 0.3076315244E-14 0.4996003611E-15 + Norm of gradient is: 0.3631927655E-14 + + Components of Laplacian in x/y/z are: + -0.4372005479E+01 -0.3946207911E+01 -0.4434639027E+01 + Total: -0.1275285242E+02 + + Hessian matrix: + -0.4372005479E+01 -0.2042010342E+00 -0.3993498501E-01 + -0.2042010342E+00 -0.3946207911E+01 0.1057234564E+00 + -0.3993498501E-01 0.1057234564E+00 -0.4434639027E+01 + Eigenvalues of Hessian: -0.4457720049E+01 -0.4452586001E+01 -0.3842546367E+01 + Eigenvectors(columns) of Hessian: + -0.4461885420E+00 -0.8167923074E+00 -0.3657404975E+00 + -0.3484956503E+00 -0.2178407470E+00 0.9116447722E+00 + 0.8242976202E+00 -0.5342244243E+00 0.1874505211E+00 + Determinant of Hessian: -0.7626832772E+02 + Ellipticity of electron density: 0.001153 + eta index: -1.160095 + + ---------------- CP 107, Type (3,-3) ---------------- + Corresponding nucleus: 6(C ) + Position (Bohr): 5.623447754448 -6.289195872618 -3.344438865553 + Position (Angstrom): 2.975800398357 -3.328099130695 -1.769800830909 + Density of all electrons: 0.1124158044E+03 + Density of Alpha electrons: 0.5620790219E+02 + Density of Beta electrons: 0.5620790219E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5799667514E+01 + G(r) in X,Y,Z: 0.1801847099E+01 0.2035777818E+01 0.1962042596E+01 + Hamiltonian kinetic energy K(r): 0.6474993049E+05 + Potential energy density V(r): -0.6475573016E+05 + Energy density E(r) or H(r): -0.6474993049E+05 + Laplacian of electron density: -0.2589765233E+06 + Electron localization function (ELF): 0.9999994049E+00 + Localized orbital locator (LOL): 0.9992291782E+00 + Local information entropy: 0.3658386337E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124158044E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213949813E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1186223967E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2270837101E+04 + Wavefunction value for orbital 1 : -0.2045858356E-04 + Average local ionization energy (ALIE): 0.9505137416E+01 + Delta-g (under promolecular approximation): 0.3689187271E-01 + Delta-g (under Hirshfeld partition): 0.4512578199E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2504126063E+07 + ESP from electrons: -0.4722583456E+02 + Total ESP: 0.2504078838E+07 a.u. ( 0.6813945E+08 eV, 0.1571335E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2003452959E-11 0.3752276267E-10 0.1512504011E-10 + Norm of gradient is: 0.4050602894E-10 + + Components of Laplacian in x/y/z are: + -0.8632583970E+05 -0.8632529721E+05 -0.8632538639E+05 + Total: -0.2589765233E+06 + + Hessian matrix: + -0.8632583970E+05 -0.9469318580E-01 -0.4750728792E+00 + -0.9469318580E-01 -0.8632529721E+05 -0.2220313468E+00 + -0.4750728792E+00 -0.2220313468E+00 -0.8632538639E+05 + Eigenvalues of Hessian: -0.8632618472E+05 -0.8632532706E+05 -0.8632501153E+05 + Eigenvectors(columns) of Hessian: + -0.8094219293E+00 0.4344126907E+00 -0.3951224550E+00 + -0.2223350544E+00 -0.8494794413E+00 -0.4784890828E+00 + -0.5435101323E+00 -0.2994499840E+00 0.7841724576E+00 + Determinant of Hessian: -0.6433057373E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 108, Type (3,-3) ---------------- + Corresponding nucleus: 17(H ) + Position (Bohr): 6.746180313950 -6.571178679304 -4.952247567759 + Position (Angstrom): 3.569924882785 -3.477318005859 -2.620616555608 + Density of all electrons: 0.3967195607E+00 + Density of Alpha electrons: 0.1983597803E+00 + Density of Beta electrons: 0.1983597803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8655835411E-02 + G(r) in X,Y,Z: 0.3163971390E-02 0.2997917934E-02 0.2493946086E-02 + Hamiltonian kinetic energy K(r): 0.3240349990E+01 + Potential energy density V(r): -0.3249005825E+01 + Energy density E(r) or H(r): -0.3240349990E+01 + Laplacian of electron density: -0.1292677662E+02 + Electron localization function (ELF): 0.9998014886E+00 + Localized orbital locator (LOL): 0.9861207980E+00 + Local information entropy: 0.9407610035E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3967195607E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2863331066E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8468701257E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9667769696E-01 + Wavefunction value for orbital 1 : 0.4367773294E-06 + Average local ionization energy (ALIE): 0.4669670319E+00 + Delta-g (under promolecular approximation): 0.1230759500E+00 + Delta-g (under Hirshfeld partition): 0.2496368118E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5070540467E+02 + ESP from electrons: -0.3149861626E+02 + Total ESP: 0.1920678841E+02 a.u. ( 0.5226433E+03 eV, 0.1205245E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1550842788E-14 0.3321995456E-15 0.4198030812E-15 + Norm of gradient is: 0.1640641495E-14 + + Components of Laplacian in x/y/z are: + -0.4316311715E+01 -0.4500108030E+01 -0.4110356873E+01 + Total: -0.1292677662E+02 + + Hessian matrix: + -0.4316311715E+01 -0.5106133574E-01 -0.2777634787E+00 + -0.5106133574E-01 -0.4500108030E+01 0.7551815888E-01 + -0.2777634787E+00 0.7551815888E-01 -0.4110356873E+01 + Eigenvalues of Hessian: -0.4514331158E+01 -0.4509268286E+01 -0.3903177174E+01 + Eigenvectors(columns) of Hessian: + 0.1175911777E+00 -0.8171257491E+00 -0.5643383959E+00 + -0.9584170096E+00 -0.2421778764E+00 0.1509526809E+00 + 0.2600175967E+00 -0.5231208142E+00 0.8116251987E+00 + Determinant of Hessian: -0.7945436386E+02 + Ellipticity of electron density: 0.001123 + eta index: -1.156579 + + ---------------- CP 109, Type (3,-3) ---------------- + Corresponding nucleus: 7(C ) + Position (Bohr): 4.613574630504 -3.850127201759 -2.853860739946 + Position (Angstrom): 2.441398555263 -2.037399574249 -1.510198066670 + Density of all electrons: 0.1123867528E+03 + Density of Alpha electrons: 0.5619337641E+02 + Density of Beta electrons: 0.5619337641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5760889011E+01 + G(r) in X,Y,Z: 0.1795735842E+01 0.2098320500E+01 0.1866832670E+01 + Hamiltonian kinetic energy K(r): 0.6473308797E+05 + Potential energy density V(r): -0.6473884886E+05 + Energy density E(r) or H(r): -0.6473308797E+05 + Laplacian of electron density: -0.2589093083E+06 + Electron localization function (ELF): 0.9999994123E+00 + Localized orbital locator (LOL): 0.9992339986E+00 + Local information entropy: 0.3658493359E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123867528E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213916627E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8632710075E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3097177467E+04 + Wavefunction value for orbital 1 : -0.1367905087E-04 + Average local ionization energy (ALIE): 0.9542744651E+01 + Delta-g (under promolecular approximation): 0.4540728978E-01 + Delta-g (under Hirshfeld partition): 0.5405706151E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1287855390E+07 + ESP from electrons: -0.5324988881E+02 + Total ESP: 0.1287802140E+07 a.u. ( 0.3504288E+08 eV, 0.8081087E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2073385907E-10 -0.4939604281E-11 0.3850253449E-11 + Norm of gradient is: 0.2165911019E-10 + + Components of Laplacian in x/y/z are: + -0.8630341509E+05 -0.8630259037E+05 -0.8630330286E+05 + Total: -0.2589093083E+06 + + Hessian matrix: + -0.8630341509E+05 -0.1786559108E+00 -0.1599143206E+00 + -0.1786559108E+00 -0.8630259037E+05 -0.1334219220E+00 + -0.1599143206E+00 -0.1334219220E+00 -0.8630330286E+05 + Eigenvalues of Hessian: -0.8630357873E+05 -0.8630318954E+05 -0.8630254005E+05 + Eigenvectors(columns) of Hessian: + 0.7940117364E+00 0.5822672404E+00 0.1746717583E+00 + 0.2200253890E+00 -0.7413062688E-02 -0.9754659782E+00 + 0.5666870306E+00 -0.8129636568E+00 0.1339996348E+00 + Determinant of Hessian: -0.6428049750E+15 + Ellipticity of electron density: 0.000005 + eta index: -1.000012 + + ---------------- CP 110, Type (3,+1) ---------------- + Position (Bohr): 0.352500184649 0.350006694180 -0.754765541936 + Position (Angstrom): 0.186535064555 0.185215566223 -0.399404724367 + Density of all electrons: 0.1527048632E+01 + Density of Alpha electrons: 0.7635243161E+00 + Density of Beta electrons: 0.7635243161E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4422810197E+03 + G(r) in X,Y,Z: 0.1400634277E+03 0.1263096922E+03 0.1759078998E+03 + Hamiltonian kinetic energy K(r): 0.7103466920E+02 + Potential energy density V(r): -0.5133156889E+03 + Energy density E(r) or H(r): -0.7103466920E+02 + Laplacian of electron density: 0.1484985402E+04 + Electron localization function (ELF): 0.1727859400E-03 + Localized orbital locator (LOL): 0.1297536918E-01 + Local information entropy: 0.2875423717E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1527048632E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5705973222E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3208741610E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1307832987E+03 + Wavefunction value for orbital 1 : 0.3313397374E-05 + Average local ionization energy (ALIE): 0.4636247893E+01 + Delta-g (under promolecular approximation): 0.1438164687E-02 + Delta-g (under Hirshfeld partition): 0.6946451463E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6035465127E+03 + ESP from electrons: -0.8256066089E+02 + Total ESP: 0.5209858518E+03 a.u. ( 0.1417675E+05 eV, 0.3269238E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1154631946E-13 -0.8881784197E-14 -0.8881784197E-14 + Norm of gradient is: 0.1706135030E-13 + + Components of Laplacian in x/y/z are: + 0.2483757186E+03 0.1741433799E+03 0.1062466304E+04 + Total: 0.1484985402E+04 + + Hessian matrix: + 0.2483757186E+03 -0.4417694907E+03 0.2701959041E+03 + -0.4417694907E+03 0.1741433799E+03 -0.4305317089E+03 + 0.2701959041E+03 -0.4305317089E+03 0.1062466304E+04 + Eigenvalues of Hessian: -0.2492460276E+03 0.3370235170E+03 0.1397207913E+04 + Eigenvectors(columns) of Hessian: + 0.6191299818E+00 -0.6987996721E+00 0.3582695688E+00 + 0.7749785996E+00 0.4700230936E+00 -0.4224765811E+00 + 0.1268315253E+00 0.5392191667E+00 0.8325601807E+00 + Determinant of Hessian: -0.1173679416E+09 + Ellipticity of electron density: -1.739551 + eta index: 0.178389 + + ---------------- CP 111, Type (3,-3) ---------------- + Corresponding nucleus: 8(C ) + Position (Bohr): 5.103959103511 -1.708308012549 -4.394368127235 + Position (Angstrom): 2.700898842959 -0.903997669444 -2.325399469251 + Density of all electrons: 0.1123994349E+03 + Density of Alpha electrons: 0.5619971743E+02 + Density of Beta electrons: 0.5619971743E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5744508179E+01 + G(r) in X,Y,Z: 0.1833701377E+01 0.1949774207E+01 0.1961032595E+01 + Hamiltonian kinetic energy K(r): 0.6474150924E+05 + Potential energy density V(r): -0.6474725375E+05 + Energy density E(r) or H(r): -0.6474150924E+05 + Laplacian of electron density: -0.2589430589E+06 + Electron localization function (ELF): 0.9999994159E+00 + Localized orbital locator (LOL): 0.9992363185E+00 + Local information entropy: 0.3658446673E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123994349E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213911082E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5968284927E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2965612751E+04 + Wavefunction value for orbital 1 : 0.1524055772E-04 + Average local ionization energy (ALIE): 0.9547038608E+01 + Delta-g (under promolecular approximation): 0.4526591216E-01 + Delta-g (under Hirshfeld partition): 0.5389931019E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1190287892E+07 + ESP from electrons: -0.5298178361E+02 + Total ESP: 0.1190234910E+07 a.u. ( 0.3238794E+08 eV, 0.7468843E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1652386561E-10 -0.4822808819E-12 0.3785793901E-10 + Norm of gradient is: 0.4130973584E-10 + + Components of Laplacian in x/y/z are: + -0.8631454037E+05 -0.8631434256E+05 -0.8631417598E+05 + Total: -0.2589430589E+06 + + Hessian matrix: + -0.8631454037E+05 0.3982417717E-01 -0.4934589024E+00 + 0.3982417717E-01 -0.8631434256E+05 -0.2884161952E+00 + -0.4934589024E+00 -0.2884161952E+00 -0.8631417598E+05 + Eigenvalues of Hessian: -0.8631491822E+05 -0.8631441951E+05 -0.8631372118E+05 + Eigenvectors(columns) of Hessian: + -0.7592071039E+00 -0.4301659899E+00 -0.4884278806E+00 + -0.2487993721E+00 0.8852676231E+00 -0.3929377914E+00 + -0.6014178629E+00 0.1768006126E+00 0.7791264965E+00 + Determinant of Hessian: -0.6430563898E+15 + Ellipticity of electron density: 0.000006 + eta index: -1.000014 + + ---------------- CP 112, Type (3,-3) ---------------- + Corresponding nucleus: 9(C ) + Position (Bohr): 6.786762293895 -1.740817573838 -6.485917042226 + Position (Angstrom): 3.591399941745 -0.921200988414 -3.432199490553 + Density of all electrons: 0.1124144246E+03 + Density of Alpha electrons: 0.5620721231E+02 + Density of Beta electrons: 0.5620721231E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5802364940E+01 + G(r) in X,Y,Z: 0.1821718664E+01 0.2075030786E+01 0.1905615490E+01 + Hamiltonian kinetic energy K(r): 0.6474903328E+05 + Potential energy density V(r): -0.6475483564E+05 + Energy density E(r) or H(r): -0.6474903328E+05 + Laplacian of electron density: -0.2589729237E+06 + Electron localization function (ELF): 0.9999994043E+00 + Localized orbital locator (LOL): 0.9992288042E+00 + Local information entropy: 0.3658391426E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124144246E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213953638E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3998831179E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2158478847E+04 + Wavefunction value for orbital 1 : -0.9810805179E-05 + Average local ionization energy (ALIE): 0.9509953242E+01 + Delta-g (under promolecular approximation): 0.3689901878E-01 + Delta-g (under Hirshfeld partition): 0.4513079842E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2839038035E+07 + ESP from electrons: -0.4678760163E+02 + Total ESP: 0.2838991247E+07 a.u. ( 0.7725288E+08 eV, 0.1781495E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3597855347E-10 0.8152256648E-11 0.6310507672E-12 + Norm of gradient is: 0.3689598655E-10 + + Components of Laplacian in x/y/z are: + -0.8632461717E+05 -0.8632388321E+05 -0.8632442327E+05 + Total: -0.2589729237E+06 + + Hessian matrix: + -0.8632461717E+05 -0.1851736309E+00 -0.3930728279E+00 + -0.1851736309E+00 -0.8632388321E+05 -0.1902668675E+00 + -0.3930728279E+00 -0.1902668675E+00 -0.8632442327E+05 + Eigenvalues of Hessian: -0.8632498783E+05 -0.8632411931E+05 -0.8632381653E+05 + Eigenvectors(columns) of Hessian: + 0.7598836711E+00 0.6407542968E+00 0.1095935103E+00 + 0.2319824599E+00 -0.1098038233E+00 -0.9665025911E+00 + 0.6072569017E+00 -0.7598533092E+00 0.2320818903E+00 + Determinant of Hessian: -0.6432789127E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 113, Type (3,-3) ---------------- + Corresponding nucleus: 19(H ) + Position (Bohr): 8.502270313863 0.374567227274 -9.385707252145 + Position (Angstrom): 4.499207691033 0.198212440625 -4.966702386042 + Density of all electrons: 0.3927677185E+00 + Density of Alpha electrons: 0.1963838592E+00 + Density of Beta electrons: 0.1963838592E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7875114356E-02 + G(r) in X,Y,Z: 0.2696778826E-02 0.2842827014E-02 0.2335508516E-02 + Hamiltonian kinetic energy K(r): 0.3195177323E+01 + Potential energy density V(r): -0.3203052437E+01 + Energy density E(r) or H(r): -0.3195177323E+01 + Laplacian of electron density: -0.1274920883E+02 + Electron localization function (ELF): 0.9998300639E+00 + Localized orbital locator (LOL): 0.9871468259E+00 + Local information entropy: 0.9328144734E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3927677185E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852307043E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4733403946E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8007708438E-01 + Wavefunction value for orbital 1 : 0.2348403447E-05 + Average local ionization energy (ALIE): 0.4684394045E+00 + Delta-g (under promolecular approximation): 0.1215744327E+00 + Delta-g (under Hirshfeld partition): 0.2460978995E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4618338646E+02 + ESP from electrons: -0.2761504190E+02 + Total ESP: 0.1856834456E+02 a.u. ( 0.5052704E+03 eV, 0.1165182E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1816255479E-14 -0.9801187639E-16 -0.3013214678E-14 + Norm of gradient is: 0.3519638190E-14 + + Components of Laplacian in x/y/z are: + -0.4211779644E+01 -0.4456264300E+01 -0.4081164891E+01 + Total: -0.1274920883E+02 + + Hessian matrix: + -0.4211779644E+01 -0.3302328134E-02 -0.2981578561E+00 + -0.3302328134E-02 -0.4456264300E+01 0.5810712338E-02 + -0.2981578561E+00 0.5810712338E-02 -0.4081164891E+01 + Eigenvalues of Hessian: -0.4456570057E+01 -0.4451463682E+01 -0.3841175097E+01 + Eigenvectors(columns) of Hessian: + 0.1605676385E+00 -0.7624063617E+00 -0.6268608882E+00 + -0.9766629320E+00 -0.2145098751E+00 0.1072523891E-01 + 0.1426448412E+00 -0.6105096667E+00 0.7790573767E+00 + Determinant of Hessian: -0.7620222932E+02 + Ellipticity of electron density: 0.001147 + eta index: -1.160210 + + ---------------- CP 114, Type (3,-3) ---------------- + Corresponding nucleus: 18(H ) + Position (Bohr): 7.685963520271 -3.434169312814 -6.984660913644 + Position (Angstrom): 4.067236738759 -1.817284138723 -3.696123381385 + Density of all electrons: 0.3962144940E+00 + Density of Alpha electrons: 0.1981072470E+00 + Density of Beta electrons: 0.1981072470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8616745488E-02 + G(r) in X,Y,Z: 0.3143189210E-02 0.2335908306E-02 0.3137647972E-02 + Hamiltonian kinetic energy K(r): 0.3234355822E+01 + Potential energy density V(r): -0.3242972568E+01 + Energy density E(r) or H(r): -0.3234355822E+01 + Laplacian of electron density: -0.1290295631E+02 + Electron localization function (ELF): 0.9998024381E+00 + Localized orbital locator (LOL): 0.9861536491E+00 + Local information entropy: 0.9397461922E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3962144940E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2862396055E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2648792474E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9386798388E-01 + Wavefunction value for orbital 1 : -0.2232034685E-05 + Average local ionization energy (ALIE): 0.4711371580E+00 + Delta-g (under promolecular approximation): 0.1231005136E+00 + Delta-g (under Hirshfeld partition): 0.2497083238E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5034847032E+02 + ESP from electrons: -0.3121505467E+02 + Total ESP: 0.1913341565E+02 a.u. ( 0.5206467E+03 eV, 0.1200641E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3226585665E-15 -0.9506284648E-15 0.1495331636E-14 + Norm of gradient is: 0.1801060724E-14 + + Components of Laplacian in x/y/z are: + -0.4376650883E+01 -0.4061979542E+01 -0.4464325882E+01 + Total: -0.1290295631E+02 + + Hessian matrix: + -0.4376650883E+01 -0.2370290379E+00 -0.6981873594E-01 + -0.2370290379E+00 -0.4061979542E+01 0.1354585152E+00 + -0.6981873594E-01 0.1354585152E+00 -0.4464325882E+01 + Eigenvalues of Hessian: -0.4506930313E+01 -0.4501922605E+01 -0.3894103389E+01 + Eigenvectors(columns) of Hessian: + -0.4450565138E+00 -0.7708388256E+00 -0.4557764852E+00 + -0.4692764294E+00 -0.2327219308E+00 0.8518333967E+00 + 0.7626954388E+00 -0.5929991635E+00 0.2581620805E+00 + Determinant of Hessian: -0.7901077931E+02 + Ellipticity of electron density: 0.001112 + eta index: -1.157373 + + ---------------- CP 115, Type (3,-3) ---------------- + Corresponding nucleus: 10(C ) + Position (Bohr): 7.254848506577 0.400811620113 -7.840852782751 + Position (Angstrom): 3.839100498234 0.212100375229 -4.149200606677 + Density of all electrons: 0.1124502492E+03 + Density of Alpha electrons: 0.5622512460E+02 + Density of Beta electrons: 0.5622512460E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5743835273E+01 + G(r) in X,Y,Z: 0.1782800661E+01 0.2072015819E+01 0.1889018794E+01 + Hamiltonian kinetic energy K(r): 0.6477195897E+05 + Potential energy density V(r): -0.6477770281E+05 + Energy density E(r) or H(r): -0.6477195897E+05 + Laplacian of electron density: -0.2590648605E+06 + Electron localization function (ELF): 0.9999994169E+00 + Localized orbital locator (LOL): 0.9992369825E+00 + Local information entropy: 0.3658259095E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124502492E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213963133E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8630542417E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1928536566E+04 + Wavefunction value for orbital 1 : -0.8324357919E-05 + Average local ionization energy (ALIE): 0.9513686324E+01 + Delta-g (under promolecular approximation): 0.3622055549E-01 + Delta-g (under Hirshfeld partition): 0.4438151014E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3758884821E+07 + ESP from electrons: -0.4412147947E+02 + Total ESP: 0.3758840700E+07 a.u. ( 0.1022833E+09 eV, 0.2358710E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1418640205E-10 0.1983968545E-11 0.2423050649E-10 + Norm of gradient is: 0.2814795870E-10 + + Components of Laplacian in x/y/z are: + -0.8635532465E+05 -0.8635452642E+05 -0.8635500946E+05 + Total: -0.2590648605E+06 + + Hessian matrix: + -0.8635532465E+05 -0.2286697110E+00 -0.7189151065E+00 + -0.2286697110E+00 -0.8635452642E+05 -0.2217729944E+00 + -0.7189151065E+00 -0.2217729944E+00 -0.8635500946E+05 + Eigenvalues of Hessian: -0.8635597264E+05 -0.8635447548E+05 -0.8635441242E+05 + Eigenvectors(columns) of Hessian: + -0.7584670500E+00 0.4825251756E+00 -0.4380607138E+00 + -0.2143063084E+00 -0.8194518845E+00 -0.5315744681E+00 + -0.6154677411E+00 -0.3093025443E+00 0.7249354425E+00 + Determinant of Hessian: -0.6439642591E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 116, Type (3,-3) ---------------- + Corresponding nucleus: 11(C ) + Position (Bohr): 6.049014082723 2.669238643218 -7.135417878933 + Position (Angstrom): 3.201000401008 1.412500260453 -3.775900531801 + Density of all electrons: 0.1124286869E+03 + Density of Alpha electrons: 0.5621434347E+02 + Density of Beta electrons: 0.5621434347E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5781487716E+01 + G(r) in X,Y,Z: 0.1838695082E+01 0.2028342462E+01 0.1914450172E+01 + Hamiltonian kinetic energy K(r): 0.6475773004E+05 + Potential energy density V(r): -0.6476351153E+05 + Energy density E(r) or H(r): -0.6475773004E+05 + Laplacian of electron density: -0.2590077942E+06 + Electron localization function (ELF): 0.9999994089E+00 + Localized orbital locator (LOL): 0.9992317392E+00 + Local information entropy: 0.3658338792E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124286869E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213961575E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3651736993E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2118797635E+04 + Wavefunction value for orbital 1 : -0.1813001021E-04 + Average local ionization energy (ALIE): 0.9507251122E+01 + Delta-g (under promolecular approximation): 0.3637189860E-01 + Delta-g (under Hirshfeld partition): 0.4467572919E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4601753399E+07 + ESP from electrons: -0.4540346012E+02 + Total ESP: 0.4601707995E+07 a.u. ( 0.1252188E+09 eV, 0.2887618E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3409217353E-10 -0.1723132748E-10 -0.6337597114E-11 + Norm of gradient is: 0.3872157124E-10 + + Components of Laplacian in x/y/z are: + -0.8633618332E+05 -0.8633563651E+05 -0.8633597439E+05 + Total: -0.2590077942E+06 + + Hessian matrix: + -0.8633618332E+05 -0.1642418342E+00 -0.5137307054E+00 + -0.1642418342E+00 -0.8633563651E+05 -0.1427435916E+00 + -0.5137307054E+00 -0.1427435916E+00 -0.8633597439E+05 + Eigenvalues of Hessian: -0.8633664979E+05 -0.8633559097E+05 -0.8633555346E+05 + Eigenvectors(columns) of Hessian: + -0.7563127907E+00 0.2709452097E+00 -0.5954659150E+00 + -0.2098790871E+00 -0.9625834466E+00 -0.1714172602E+00 + -0.6196303183E+00 -0.4669223823E-02 0.7848799061E+00 + Determinant of Hessian: -0.6435387992E+15 + Ellipticity of electron density: 0.000012 + eta index: -1.000013 + + ---------------- CP 117, Type (3,-3) ---------------- + Corresponding nucleus: 12(C ) + Position (Bohr): 4.404571524890 2.585898310244 -5.117752681597 + Position (Angstrom): 2.330798874764 1.368398455494 -2.708198090139 + Density of all electrons: 0.1123961050E+03 + Density of Alpha electrons: 0.5619805249E+02 + Density of Beta electrons: 0.5619805249E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5749292600E+01 + G(r) in X,Y,Z: 0.1847971504E+01 0.1990895505E+01 0.1910425591E+01 + Hamiltonian kinetic energy K(r): 0.6473771933E+05 + Potential energy density V(r): -0.6474346862E+05 + Energy density E(r) or H(r): -0.6473771933E+05 + Laplacian of electron density: -0.2589278801E+06 + Electron localization function (ELF): 0.9999994149E+00 + Localized orbital locator (LOL): 0.9992356452E+00 + Local information entropy: 0.3658458937E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123961050E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213909937E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1929596638E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2849753785E+04 + Wavefunction value for orbital 1 : -0.2829136114E-05 + Average local ionization energy (ALIE): 0.9532477012E+01 + Delta-g (under promolecular approximation): 0.4937536405E-01 + Delta-g (under Hirshfeld partition): 0.5940050373E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1167445325E+07 + ESP from electrons: -0.5076600311E+02 + Total ESP: 0.1167394559E+07 a.u. ( 0.3176642E+08 eV, 0.7325518E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1264249816E-10 -0.2339128891E-11 -0.3108080460E-10 + Norm of gradient is: 0.3363511109E-10 + + Components of Laplacian in x/y/z are: + -0.8630944274E+05 -0.8630911579E+05 -0.8630932159E+05 + Total: -0.2589278801E+06 + + Hessian matrix: + -0.8630944274E+05 -0.3886534828E+00 -0.6418432470E+00 + -0.3886534828E+00 -0.8630911579E+05 0.1151903267E+00 + -0.6418432470E+00 0.1151903267E+00 -0.8630932159E+05 + Eigenvalues of Hessian: -0.8631007740E+05 -0.8630927897E+05 -0.8630852376E+05 + Eigenvectors(columns) of Hessian: + -0.7584179047E+00 0.1831409948E+00 0.6255091189E+00 + -0.2336445441E+00 0.8195317800E+00 -0.5232378891E+00 + -0.6084509092E+00 -0.5429797764E+00 -0.5787576812E+00 + Determinant of Hessian: -0.6429433119E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000018 + + ---------------- CP 118, Type (3,-1) ---------------- + Position (Bohr): 0.008045253333 0.316980102035 -0.872679549725 + Position (Angstrom): 0.004257364720 0.167738646307 -0.461802130136 + Density of all electrons: 0.1430377098E+02 + Density of Alpha electrons: 0.7151885492E+01 + Density of Beta electrons: 0.7151885492E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1742728456E+03 + G(r) in X,Y,Z: 0.1527999151E+02 0.1135053363E+03 0.4548751784E+02 + Hamiltonian kinetic energy K(r): 0.3233636578E+03 + Potential energy density V(r): -0.4976365034E+03 + Energy density E(r) or H(r): -0.3233636578E+03 + Laplacian of electron density: -0.5963632488E+03 + Electron localization function (ELF): 0.6585074753E+00 + Localized orbital locator (LOL): 0.5813517920E+00 + Local information entropy: 0.1533964209E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430377098E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659718375E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1444001757E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5111160142E+02 + Wavefunction value for orbital 1 : 0.5944372946E-05 + Average local ionization energy (ALIE): 0.6026005912E+01 + Delta-g (under promolecular approximation): 0.1684384742E-02 + Delta-g (under Hirshfeld partition): 0.3611209331E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1779342678E+03 + ESP from electrons: -0.7987681784E+02 + Total ESP: 0.9805744996E+02 a.u. ( 0.2668279E+04 eV, 0.6153203E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4551914401E-14 -0.2486899575E-13 -0.2664535259E-13 + Norm of gradient is: 0.3673093640E-13 + + Components of Laplacian in x/y/z are: + -0.4886397167E+03 0.1855048102E+03 -0.2932283423E+03 + Total: -0.5963632488E+03 + + Hessian matrix: + -0.4886397167E+03 0.1917495947E+02 -0.1507386163E+03 + 0.1917495947E+02 0.1855048102E+03 0.1350771949E+02 + -0.1507386163E+03 0.1350771949E+02 -0.2932283423E+03 + Eigenvalues of Hessian: -0.5712857099E+03 -0.2113180443E+03 0.1862405054E+03 + Eigenvectors(columns) of Hessian: + 0.8780840782E+00 -0.4779151860E+00 0.2377870091E-01 + -0.3077123392E-01 -0.6806314452E-02 0.9995032793E+00 + 0.4775159503E+00 0.8783796156E+00 0.2068255633E-01 + Determinant of Hessian: 0.2248350862E+08 + Ellipticity of electron density: 1.703440 + eta index: 3.067462 + + ---------------- CP 119, Type (3,+1) ---------------- + Position (Bohr): 0.836552540037 0.311065159735 -0.667291476287 + Position (Angstrom): 0.442684539910 0.164608593637 -0.353115442281 + Density of all electrons: 0.1232735377E+02 + Density of Alpha electrons: 0.6163676885E+01 + Density of Beta electrons: 0.6163676885E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2067310448E+03 + G(r) in X,Y,Z: 0.1475631874E+01 0.1017659425E+03 0.1034894704E+03 + Hamiltonian kinetic energy K(r): 0.2476772140E+03 + Potential energy density V(r): -0.4544082587E+03 + Energy density E(r) or H(r): -0.2476772140E+03 + Laplacian of electron density: -0.1637846768E+03 + Electron localization function (ELF): 0.4549678572E+00 + Localized orbital locator (LOL): 0.4774380944E+00 + Local information entropy: 0.1388426366E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1232735377E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1627373325E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6798352632E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1169572517E+02 + Wavefunction value for orbital 1 : -0.5990432391E-05 + Average local ionization energy (ALIE): 0.6976064093E+01 + Delta-g (under promolecular approximation): 0.1814588241E-02 + Delta-g (under Hirshfeld partition): 0.3301837282E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758430774E+03 + ESP from electrons: -0.7981361020E+02 + Total ESP: 0.9602946720E+02 a.u. ( 0.2613095E+04 eV, 0.6025945E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1687538997E-13 -0.4440892099E-15 -0.8881784197E-15 + Norm of gradient is: 0.1690458112E-13 + + Components of Laplacian in x/y/z are: + -0.5351948768E+03 0.1803779553E+03 0.1910322447E+03 + Total: -0.1637846768E+03 + + Hessian matrix: + -0.5351948768E+03 -0.1182864836E+02 0.5093258544E+01 + -0.1182864836E+02 0.1803779553E+03 0.1849950233E+02 + 0.5093258544E+01 0.1849950233E+02 0.1910322447E+03 + Eigenvalues of Hessian: -0.5354304945E+03 0.1666768948E+03 0.2049689229E+03 + Eigenvectors(columns) of Hessian: + -0.9998326591E+00 -0.1782003110E-01 -0.4135242715E-02 + -0.1671427874E-01 0.7979935801E+00 0.6024341284E+00 + 0.7435497763E-02 -0.6024024341E+00 0.7981578921E+00 + Determinant of Hessian: -0.1829222446E+08 + Ellipticity of electron density: -4.212386 + eta index: 2.612252 + + ---------------- CP 120, Type (3,-3) ---------------- + Corresponding nucleus: 13(N ) + Position (Bohr): 3.892281135092 0.528743946559 -3.774931584688 + Position (Angstrom): 2.059706475119 0.279799246922 -1.997607767335 + Density of all electrons: 0.1831431872E+03 + Density of Alpha electrons: 0.9157159362E+02 + Density of Beta electrons: 0.9157159362E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1864025507E+02 + G(r) in X,Y,Z: 0.6301171090E+01 0.5618432385E+01 0.6720651595E+01 + Hamiltonian kinetic energy K(r): 0.1450333422E+06 + Potential energy density V(r): -0.1450519825E+06 + Energy density E(r) or H(r): -0.1450333422E+06 + Laplacian of electron density: -0.5800588080E+06 + Electron localization function (ELF): 0.9999987918E+00 + Localized orbital locator (LOL): 0.9989020357E+00 + Local information entropy: 0.2721485035E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831431872E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931240653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2182862111E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8472930505E+04 + Wavefunction value for orbital 1 : 0.1388749740E-04 + Average local ionization energy (ALIE): 0.1328646845E+02 + Delta-g (under promolecular approximation): 0.5567458511E-01 + Delta-g (under Hirshfeld partition): 0.7440356286E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3658455508E+06 + ESP from electrons: -0.5873207976E+02 + Total ESP: 0.3657868187E+06 a.u. ( 0.9953566E+07 eV, 0.2295349E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1832989316E-10 0.1685873663E-11 -0.3743794164E-10 + Norm of gradient is: 0.4171842072E-10 + + Components of Laplacian in x/y/z are: + -0.1933523663E+06 -0.1933557947E+06 -0.1933506469E+06 + Total: -0.5800588080E+06 + + Hessian matrix: + -0.1933523663E+06 0.1122661989E+00 -0.3620514483E+01 + 0.1122661989E+00 -0.1933557947E+06 0.8343624190E-01 + -0.3620514483E+01 0.8343624190E-01 -0.1933506469E+06 + Eigenvalues of Hessian: -0.1933558273E+06 -0.1933551952E+06 -0.1933477854E+06 + Eigenvectors(columns) of Hessian: + 0.1785023631E+00 -0.7639643142E+00 -0.6200769573E+00 + -0.9738654040E+00 -0.2271253087E+00 -0.5187181977E-03 + 0.1404388882E+00 -0.6039640889E+00 0.7845408198E+00 + Determinant of Hessian: -0.7228568700E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000042 + + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + + ---------------- CP 122, Type (3,-1) ---------------- + Position (Bohr): 0.009050244506 0.090857739693 -0.666836531426 + Position (Angstrom): 0.004789183146 0.048079845280 -0.352874695828 + Density of all electrons: 0.1402687316E+02 + Density of Alpha electrons: 0.7013436580E+01 + Density of Beta electrons: 0.7013436580E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802976147E+03 + G(r) in X,Y,Z: 0.1584470600E+02 0.4602193472E+02 0.1184309739E+03 + Hamiltonian kinetic energy K(r): 0.3122425352E+03 + Potential energy density V(r): -0.4925401499E+03 + Energy density E(r) or H(r): -0.3122425352E+03 + Laplacian of electron density: -0.5277796823E+03 + Electron localization function (ELF): 0.6279695325E+00 + Localized orbital locator (LOL): 0.5650683990E+00 + Local information entropy: 0.1514203938E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1402687316E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655364510E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6849776981E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6240075865E+02 + Wavefunction value for orbital 1 : 0.8606833084E-05 + Average local ionization energy (ALIE): 0.6138138089E+01 + Delta-g (under promolecular approximation): 0.1489984502E-02 + Delta-g (under Hirshfeld partition): 0.3143931409E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776675329E+03 + ESP from electrons: -0.7989062827E+02 + Total ESP: 0.9777690467E+02 a.u. ( 0.2660645E+04 eV, 0.6135599E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 0.1065814104E-13 0.0000000000E+00 + Norm of gradient is: 0.1387379043E-13 + + Components of Laplacian in x/y/z are: + -0.4778127659E+03 -0.2775481276E+03 0.2275812112E+03 + Total: -0.5277796823E+03 + + Hessian matrix: + -0.4778127659E+03 -0.1610070126E+03 0.6208205528E+01 + -0.1610070126E+03 -0.2775481276E+03 -0.2136910596E+02 + 0.6208205528E+01 -0.2136910596E+02 0.2275812112E+03 + Eigenvalues of Hessian: -0.5673155251E+03 -0.1892053315E+03 0.2287411743E+03 + Eigenvectors(columns) of Hessian: + -0.8739126027E+00 -0.4856790226E+00 0.1981539554E-01 + -0.4860430166E+00 0.8725907896E+00 -0.4845100647E-01 + -0.6240905826E-02 0.5197307979E-01 0.9986289852E+00 + Determinant of Hessian: 0.2455287681E+08 + Ellipticity of electron density: 1.998412 + eta index: 2.480164 + + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + + ---------------- CP 124, Type (3,-3) ---------------- + Corresponding nucleus: 14(H ) + Position (Bohr): 1.512087239718 -5.094528312425 2.342053887623 + Position (Angstrom): 0.800162108156 -2.695908283236 1.239361544037 + Density of all electrons: 0.3885779265E+00 + Density of Alpha electrons: 0.1942889633E+00 + Density of Beta electrons: 0.1942889633E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7269300319E-02 + G(r) in X,Y,Z: 0.2815478511E-02 0.2389629957E-02 0.2064191851E-02 + Hamiltonian kinetic energy K(r): 0.3132599111E+01 + Potential energy density V(r): -0.3139868412E+01 + Energy density E(r) or H(r): -0.3132599111E+01 + Laplacian of electron density: -0.1250131924E+02 + Electron localization function (ELF): 0.9998498992E+00 + Localized orbital locator (LOL): 0.9879122487E+00 + Local information entropy: 0.9243737269E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3885779265E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2837877182E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4810744632E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1713028447E+00 + Wavefunction value for orbital 1 : 0.1402519546E-04 + Average local ionization energy (ALIE): 0.4376209578E+00 + Delta-g (under promolecular approximation): 0.1205656968E+00 + Delta-g (under Hirshfeld partition): 0.2463408564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5883227327E+02 + ESP from electrons: -0.3894654182E+02 + Total ESP: 0.1988573144E+02 a.u. ( 0.5411183E+03 eV, 0.1247850E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8023096076E-16 -0.1753805434E-14 0.3259111730E-15 + Norm of gradient is: 0.1785633949E-14 + + Components of Laplacian in x/y/z are: + -0.4173202978E+01 -0.4361963613E+01 -0.3966152653E+01 + Total: -0.1250131924E+02 + + Hessian matrix: + -0.4173202978E+01 -0.6864426521E-01 -0.2897976814E+00 + -0.6864426521E-01 -0.4361963613E+01 0.1010415784E+00 + -0.2897976814E+00 0.1010415784E+00 -0.3966152653E+01 + Eigenvalues of Hessian: -0.4386342590E+01 -0.4376941315E+01 -0.3738035339E+01 + Eigenvectors(columns) of Hessian: + 0.7512736043E-01 -0.8218190613E+00 -0.5647736805E+00 + -0.9565200213E+00 -0.2194626090E+00 0.1921083342E+00 + 0.2818249963E+00 -0.5257847408E+00 0.8025740326E+00 + Determinant of Hessian: -0.7176565869E+02 + Ellipticity of electron density: 0.002148 + eta index: -1.173435 + + ---------------- CP 125, Type (3,-3) ---------------- + Corresponding nucleus: 15(H ) + Position (Bohr): 3.187016511330 -9.332166186319 1.634728303894 + Position (Angstrom): 1.686496508567 -4.938369674160 0.865060964439 + Density of all electrons: 0.3912773605E+00 + Density of Alpha electrons: 0.1956386803E+00 + Density of Beta electrons: 0.1956386803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7976288948E-02 + G(r) in X,Y,Z: 0.3307076293E-02 0.2139351709E-02 0.2529860946E-02 + Hamiltonian kinetic energy K(r): 0.3169733167E+01 + Potential energy density V(r): -0.3177709456E+01 + Energy density E(r) or H(r): -0.3169733167E+01 + Laplacian of electron density: -0.1264702751E+02 + Electron localization function (ELF): 0.9998234530E+00 + Localized orbital locator (LOL): 0.9869021945E+00 + Local information entropy: 0.9298138659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3912773605E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850974155E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1060214759E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1006827646E+00 + Wavefunction value for orbital 1 : -0.1943471178E-04 + Average local ionization energy (ALIE): 0.4578255028E+00 + Delta-g (under promolecular approximation): 0.1232897332E+00 + Delta-g (under Hirshfeld partition): 0.2497633746E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4908284432E+02 + ESP from electrons: -0.3047157765E+02 + Total ESP: 0.1861126667E+02 a.u. ( 0.5064383E+03 eV, 0.1167876E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9673251783E-15 0.2877472566E-14 0.6440160905E-16 + Norm of gradient is: 0.3036398184E-14 + + Components of Laplacian in x/y/z are: + -0.4394782242E+01 -0.4082133911E+01 -0.4170111361E+01 + Total: -0.1264702751E+02 + + Hessian matrix: + -0.4394782242E+01 0.9676647315E-01 -0.7957255871E-01 + 0.9676647315E-01 -0.4082133911E+01 -0.2941969692E+00 + -0.7957255871E-01 -0.2941969692E+00 -0.4170111361E+01 + Eigenvalues of Hessian: -0.4425472335E+01 -0.4419372481E+01 -0.3802182697E+01 + Eigenvectors(columns) of Hessian: + 0.5435734661E+00 -0.8134896375E+00 -0.2067909491E+00 + -0.6292179289E+00 -0.2318663879E+00 -0.7418374324E+00 + -0.5555291935E+00 -0.5333597171E+00 0.6378986811E+00 + Determinant of Hessian: -0.7436236927E+02 + Ellipticity of electron density: 0.001380 + eta index: -1.163929 + + ---------------- CP 126, Type (3,-3) ---------------- + Corresponding nucleus: 20(H ) + Position (Bohr): 6.377216983894 4.355820763080 -8.117076338198 + Position (Angstrom): 3.374677896860 2.305001082600 -4.295371817335 + Density of all electrons: 0.3920430836E+00 + Density of Alpha electrons: 0.1960215418E+00 + Density of Beta electrons: 0.1960215418E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8143685497E-02 + G(r) in X,Y,Z: 0.3314281840E-02 0.1962577961E-02 0.2866825696E-02 + Hamiltonian kinetic energy K(r): 0.3180011897E+01 + Potential energy density V(r): -0.3188155583E+01 + Energy density E(r) or H(r): -0.3180011897E+01 + Laplacian of electron density: -0.1268747285E+02 + Electron localization function (ELF): 0.9998171709E+00 + Localized orbital locator (LOL): 0.9866739005E+00 + Local information entropy: 0.9313557884E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3920430836E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853239503E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9877712117E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9011419936E-01 + Wavefunction value for orbital 1 : 0.8164389373E-06 + Average local ionization energy (ALIE): 0.4690770934E+00 + Delta-g (under promolecular approximation): 0.1230917403E+00 + Delta-g (under Hirshfeld partition): 0.2489834333E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4806296765E+02 + ESP from electrons: -0.2929749895E+02 + Total ESP: 0.1876546870E+02 a.u. ( 0.5106344E+03 eV, 0.1177552E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1206500178E-14 -0.1268082861E-14 0.1755973839E-14 + Norm of gradient is: 0.2479338812E-14 + + Components of Laplacian in x/y/z are: + -0.4416264710E+01 -0.3989902141E+01 -0.4281305995E+01 + Total: -0.1268747285E+02 + + Hessian matrix: + -0.4416264710E+01 0.8839176802E-01 -0.4816832608E-01 + 0.8839176802E-01 -0.3989902141E+01 -0.2608606149E+00 + -0.4816832608E-01 -0.2608606149E+00 -0.4281305995E+01 + Eigenvalues of Hessian: -0.4437022330E+01 -0.4430612878E+01 -0.3819837639E+01 + Eigenvectors(columns) of Hessian: + 0.6311211759E+00 -0.7576374057E+00 -0.1663478968E+00 + -0.4801824328E+00 -0.2131797024E+00 -0.8508696996E+00 + -0.6091887167E+00 -0.6168792231E+00 0.4983463971E+00 + Determinant of Hessian: -0.7509315018E+02 + Ellipticity of electron density: 0.001447 + eta index: -1.161574 + + ---------------- CP 127, Type (3,-3) ---------------- + Corresponding nucleus: 21(H ) + Position (Bohr): 3.468579262406 4.253792771452 -4.540325742911 + Position (Angstrom): 1.835493099876 2.251010194556 -2.402636913225 + Density of all electrons: 0.3939627879E+00 + Density of Alpha electrons: 0.1969813939E+00 + Density of Beta electrons: 0.1969813939E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7540008733E-02 + G(r) in X,Y,Z: 0.2977125883E-02 0.1839418177E-02 0.2723464673E-02 + Hamiltonian kinetic energy K(r): 0.3206923076E+01 + Potential energy density V(r): -0.3214463084E+01 + Energy density E(r) or H(r): -0.3206923076E+01 + Laplacian of electron density: -0.1279753227E+02 + Electron localization function (ELF): 0.9998457684E+00 + Localized orbital locator (LOL): 0.9877484525E+00 + Local information entropy: 0.9352190821E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939627879E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2849092873E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7831459741E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1429682587E+00 + Wavefunction value for orbital 1 : -0.2364452475E-05 + Average local ionization energy (ALIE): 0.4582738412E+00 + Delta-g (under promolecular approximation): 0.1189648891E+00 + Delta-g (under Hirshfeld partition): 0.2419236967E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5854587199E+02 + ESP from electrons: -0.3776590356E+02 + Total ESP: 0.2077996844E+02 a.u. ( 0.5654517E+03 eV, 0.1303964E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1909280026E-15 -0.3816391647E-16 -0.4085273786E-15 + Norm of gradient is: 0.4525534286E-15 + + Components of Laplacian in x/y/z are: + -0.4333990496E+01 -0.4042574643E+01 -0.4420967129E+01 + Total: -0.1279753227E+02 + + Hessian matrix: + -0.4333990496E+01 -0.2411533581E+00 -0.7870683924E-01 + -0.2411533581E+00 -0.4042574643E+01 0.1498873123E+00 + -0.7870683924E-01 0.1498873123E+00 -0.4420967129E+01 + Eigenvalues of Hessian: -0.4475787423E+01 -0.4465891980E+01 -0.3855852865E+01 + Eigenvectors(columns) of Hessian: + -0.4572595771E+00 -0.7558465549E+00 -0.4686252923E+00 + -0.5072746014E+00 -0.2111398064E+00 0.8355192762E+00 + 0.7304698200E+00 -0.6197708992E+00 0.2868760613E+00 + Determinant of Hessian: -0.7707226446E+02 + Ellipticity of electron density: 0.002216 + eta index: -1.160778 + + ---------------- CP 128, Type (3,-1) ---------------- + Position (Bohr): 0.392548089556 0.200977239309 -0.665787388388 + Position (Angstrom): 0.207727503177 0.106352574952 -0.352319513242 + Density of all electrons: 0.1818273005E+01 + Density of Alpha electrons: 0.9091365025E+00 + Density of Beta electrons: 0.9091365025E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4868401291E+03 + G(r) in X,Y,Z: 0.8910434887E+02 0.2899108115E+03 0.1078249687E+03 + Hamiltonian kinetic energy K(r): 0.1330415480E+03 + Potential energy density V(r): -0.6198816771E+03 + Energy density E(r) or H(r): -0.1330415480E+03 + Laplacian of electron density: 0.1415194325E+04 + Electron localization function (ELF): 0.2551431438E-03 + Localized orbital locator (LOL): 0.1572404388E-01 + Local information entropy: 0.3308804747E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1818273005E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6753076019E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3220102907E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1410191259E+03 + Wavefunction value for orbital 1 : -0.6399572276E-05 + Average local ionization energy (ALIE): 0.3933641630E+01 + Delta-g (under promolecular approximation): 0.1231323338E-02 + Delta-g (under Hirshfeld partition): 0.7371893093E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6398840281E+03 + ESP from electrons: -0.8260672979E+02 + Total ESP: 0.5572772984E+03 a.u. ( 0.1516429E+05 eV, 0.3496971E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-14 -0.3375077995E-13 0.0000000000E+00 + Norm of gradient is: 0.3382374207E-13 + + Components of Laplacian in x/y/z are: + -0.4704989900E+03 0.2175658830E+04 -0.2899655154E+03 + Total: 0.1415194325E+04 + + Hessian matrix: + -0.4704989900E+03 -0.1340264702E+02 0.1577537793E+01 + -0.1340264702E+02 0.2175658830E+04 0.3953987841E+02 + 0.1577537793E+01 0.3953987841E+02 -0.2899655154E+03 + Eigenvalues of Hessian: -0.4705844274E+03 -0.2905815869E+03 0.2176360339E+04 + Eigenvectors(columns) of Hessian: + -0.9999376626E+00 0.9956637003E-02 0.5053337048E-02 + -0.5212010683E-02 -0.1597550130E-01 -0.9998587992E+00 + 0.9874501525E-02 0.9998228087E+00 -0.1602639953E-01 + Determinant of Hessian: 0.2976024112E+09 + Ellipticity of electron density: 0.619457 + eta index: 0.216225 + + ---------------- CP 129, Type (3,+1) ---------------- + Position (Bohr): 0.406863973136 0.619998131695 -0.975399234079 + Position (Angstrom): 0.215303142521 0.328088882095 -0.516159046207 + Density of all electrons: 0.1237551824E+02 + Density of Alpha electrons: 0.6187759122E+01 + Density of Beta electrons: 0.6187759122E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1970226797E+03 + G(r) in X,Y,Z: 0.8605275373E+02 0.5464120691E+02 0.5632871904E+02 + Hamiltonian kinetic energy K(r): 0.2490174808E+03 + Potential energy density V(r): -0.4460401605E+03 + Energy density E(r) or H(r): -0.2490174808E+03 + Laplacian of electron density: -0.2079792046E+03 + Electron localization function (ELF): 0.4821525762E+00 + Localized orbital locator (LOL): 0.4910734565E+00 + Local information entropy: 0.1392102623E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1237551824E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1629203166E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6499723864E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1350736305E+02 + Wavefunction value for orbital 1 : -0.3114557104E-05 + Average local ionization energy (ALIE): 0.6972079349E+01 + Delta-g (under promolecular approximation): 0.1928587100E-02 + Delta-g (under Hirshfeld partition): 0.3510501315E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758660101E+03 + ESP from electrons: -0.7975594871E+02 + Total ESP: 0.9611006140E+02 a.u. ( 0.2615288E+04 eV, 0.6031002E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1332267630E-14 0.2486899575E-13 0.1598721155E-13 + Norm of gradient is: 0.2959447280E-13 + + Components of Laplacian in x/y/z are: + 0.1321467018E+03 -0.1757925066E+03 -0.1643333998E+03 + Total: -0.2079792046E+03 + + Hessian matrix: + 0.1321467018E+03 -0.1888360290E+02 0.1222687704E+02 + -0.1888360290E+02 -0.1757925066E+03 0.3680046072E+03 + 0.1222687704E+02 0.3680046072E+03 -0.1643333998E+03 + Eigenvalues of Hessian: -0.5388357783E+03 0.1325562163E+03 0.1983003575E+03 + Eigenvectors(columns) of Hessian: + 0.3282268637E-01 0.9970705550E+00 0.6908675352E-01 + 0.7123472050E+00 0.2514834843E-01 -0.7013765181E+00 + -0.7010592919E+00 0.7223481726E-01 -0.7094349867E+00 + Determinant of Hessian: -0.1416380767E+08 + Ellipticity of electron density: -5.064960 + eta index: 2.717271 + + ---------------- CP 130, Type (3,-3) ---------------- + Corresponding nucleus: 22(C ) + Position (Bohr): 4.483942531303 7.719343220420 0.687294158305 + Position (Angstrom): 2.372800202564 4.084900515385 0.363700405762 + Density of all electrons: 0.1121781496E+03 + Density of Alpha electrons: 0.5608907481E+02 + Density of Beta electrons: 0.5608907481E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5768554871E+01 + G(r) in X,Y,Z: 0.1917803100E+01 0.1932854091E+01 0.1917897680E+01 + Hamiltonian kinetic energy K(r): 0.6459322259E+05 + Potential energy density V(r): -0.6459899114E+05 + Energy density E(r) or H(r): -0.6459322259E+05 + Laplacian of electron density: -0.2583498161E+06 + Electron localization function (ELF): 0.9999994071E+00 + Localized orbital locator (LOL): 0.9992306032E+00 + Local information entropy: 0.3659253828E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121781496E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213941272E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4059411464E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2296160140E+04 + Wavefunction value for orbital 1 : -0.8802784553E-06 + Average local ionization energy (ALIE): 0.9504410618E+01 + Delta-g (under promolecular approximation): 0.3992988548E-01 + Delta-g (under Hirshfeld partition): 0.4910027402E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4760080298E+07 + ESP from electrons: -0.4457414270E+02 + Total ESP: 0.4760035724E+07 a.u. ( 0.1295272E+09 eV, 0.2986970E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2845947089E-10 -0.1293906648E-10 0.3493802470E-11 + Norm of gradient is: 0.3145739310E-10 + + Components of Laplacian in x/y/z are: + -0.8611661982E+05 -0.8611657582E+05 -0.8611662049E+05 + Total: -0.2583498161E+06 + + Hessian matrix: + -0.8611661982E+05 -0.2661018397E+00 0.7324324780E-01 + -0.2661018397E+00 -0.8611657582E+05 0.1314223795E+00 + 0.7324324780E-01 0.1314223795E+00 -0.8611662049E+05 + Eigenvalues of Hessian: -0.8611693132E+05 -0.8611656250E+05 -0.8611632231E+05 + Eigenvectors(columns) of Hessian: + -0.6442487910E+00 0.4315681165E+00 0.6314209816E+00 + -0.6381125499E+00 0.1518009976E+00 -0.7548303324E+00 + 0.4216110398E+00 0.8892161818E+00 -0.1775914221E+00 + Determinant of Hessian: -0.6386467496E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000007 + + ---------------- CP 131, Type (3,-3) ---------------- + Corresponding nucleus: 23(C ) + Position (Bohr): 2.499730664901 5.776696638780 1.343027533887 + Position (Angstrom): 1.322800501261 3.056896215542 0.710699564548 + Density of all electrons: 0.1124629017E+03 + Density of Alpha electrons: 0.5623145087E+02 + Density of Beta electrons: 0.5623145087E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5477302358E+01 + G(r) in X,Y,Z: 0.2065315627E+01 0.1897196118E+01 0.1514790613E+01 + Hamiltonian kinetic energy K(r): 0.6478413384E+05 + Potential energy density V(r): -0.6478961114E+05 + Energy density E(r) or H(r): -0.6478413384E+05 + Laplacian of electron density: -0.2591146261E+06 + Electron localization function (ELF): 0.9999994700E+00 + Localized orbital locator (LOL): 0.9992724996E+00 + Local information entropy: 0.3658212259E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124629017E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213836956E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1140753231E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3203785153E+04 + Wavefunction value for orbital 1 : -0.2496544035E-05 + Average local ionization energy (ALIE): 0.9572492672E+01 + Delta-g (under promolecular approximation): 0.4875777268E-01 + Delta-g (under Hirshfeld partition): 0.5693414933E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8233139605E+06 + ESP from electrons: -0.5191258945E+02 + Total ESP: 0.8232620479E+06 a.u. ( 0.2240210E+08 eV, 0.5166052E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1368888336E-10 0.1223599000E-10 0.2003064381E-11 + Norm of gradient is: 0.1846935965E-10 + + Components of Laplacian in x/y/z are: + -0.8637070527E+05 -0.8637141384E+05 -0.8637250703E+05 + Total: -0.2591146261E+06 + + Hessian matrix: + -0.8637070527E+05 0.2478039645E+00 -0.5556577559E+00 + 0.2478039645E+00 -0.8637141384E+05 0.7588617566E-01 + -0.5556577559E+00 0.7588617566E-01 -0.8637250703E+05 + Eigenvalues of Hessian: -0.8637268050E+05 -0.8637145008E+05 -0.8637049556E+05 + Eigenvectors(columns) of Hessian: + 0.2821175113E+00 -0.1936900082E+00 -0.9396243348E+00 + -0.1122745838E+00 0.9660125331E+00 -0.2328394376E+00 + 0.9527875564E+00 0.1711840138E+00 0.2507825867E+00 + Determinant of Hessian: -0.6443354414E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000025 + + ---------------- CP 132, Type (3,-3) ---------------- + Corresponding nucleus: 24(C ) + Position (Bohr): 0.040251474805 6.661851564824 2.108933838966 + Position (Angstrom): 0.021300163172 3.525300030523 1.115999726883 + Density of all electrons: 0.1124407189E+03 + Density of Alpha electrons: 0.5622035945E+02 + Density of Beta electrons: 0.5622035945E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5699381987E+01 + G(r) in X,Y,Z: 0.1946501795E+01 0.2020269820E+01 0.1732610371E+01 + Hamiltonian kinetic energy K(r): 0.6476924556E+05 + Potential energy density V(r): -0.6477494495E+05 + Energy density E(r) or H(r): -0.6476924556E+05 + Laplacian of electron density: -0.2590541847E+06 + Electron localization function (ELF): 0.9999994257E+00 + Localized orbital locator (LOL): 0.9992427763E+00 + Local information entropy: 0.3658294339E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124407189E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213947035E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2090135431E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2950119860E+04 + Wavefunction value for orbital 1 : 0.2450981400E-04 + Average local ionization energy (ALIE): 0.9499563330E+01 + Delta-g (under promolecular approximation): 0.3664752989E-01 + Delta-g (under Hirshfeld partition): 0.4521937058E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9827025678E+07 + ESP from electrons: -0.5030042477E+02 + Total ESP: 0.9826975378E+07 a.u. ( 0.2674056E+09 eV, 0.6166525E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9238096399E-13 0.1396216476E-10 -0.1512684422E-10 + Norm of gradient is: 0.2058572309E-10 + + Components of Laplacian in x/y/z are: + -0.8635137879E+05 -0.8635100951E+05 -0.8635179642E+05 + Total: -0.2590541847E+06 + + Hessian matrix: + -0.8635137879E+05 0.5662162214E-01 -0.3207476044E+00 + 0.5662162214E-01 -0.8635100951E+05 0.1158313478E+00 + -0.3207476044E+00 0.1158313478E+00 -0.8635179642E+05 + Eigenvalues of Hessian: -0.8635198731E+05 -0.8635120501E+05 -0.8635099241E+05 + Eigenvectors(columns) of Hessian: + 0.4717776470E+00 -0.8808127443E+00 0.3993446217E-01 + -0.1306171233E+00 -0.2502519965E-01 0.9911169994E+00 + 0.8719891163E+00 0.4728029705E+00 0.1268555566E+00 + Determinant of Hessian: -0.6438846510E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000012 + + ---------------- CP 133, Type (3,-3) ---------------- + Corresponding nucleus: 25(C ) + Position (Bohr): -1.973062187496 4.992461037765 2.803973020220 + Position (Angstrom): -1.044099545317 2.641896607506 1.483798622287 + Density of all electrons: 0.1124774014E+03 + Density of Alpha electrons: 0.5623870070E+02 + Density of Beta electrons: 0.5623870070E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5495715971E+01 + G(r) in X,Y,Z: 0.2014980738E+01 0.1903318919E+01 0.1577416313E+01 + Hamiltonian kinetic energy K(r): 0.6479350074E+05 + Potential energy density V(r): -0.6479899646E+05 + Energy density E(r) or H(r): -0.6479350074E+05 + Laplacian of electron density: -0.2591520201E+06 + Electron localization function (ELF): 0.9999994666E+00 + Localized orbital locator (LOL): 0.9992702124E+00 + Local information entropy: 0.3658158523E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124774014E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213844743E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2056916219E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3405105920E+04 + Wavefunction value for orbital 1 : 0.2072448815E-04 + Average local ionization energy (ALIE): 0.9563811911E+01 + Delta-g (under promolecular approximation): 0.5029220617E-01 + Delta-g (under Hirshfeld partition): 0.5864483981E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8570100942E+06 + ESP from electrons: -0.5209579429E+02 + Total ESP: 0.8569579984E+06 a.u. ( 0.2331901E+08 eV, 0.5377497E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6843969835E-12 -0.3659161862E-10 0.5277833726E-11 + Norm of gradient is: 0.3697662074E-10 + + Components of Laplacian in x/y/z are: + -0.8638333909E+05 -0.8638388744E+05 -0.8638479358E+05 + Total: -0.2591520201E+06 + + Hessian matrix: + -0.8638333909E+05 0.1767027113E+00 -0.8420999021E+00 + 0.1767027113E+00 -0.8638388744E+05 0.2663576212E+00 + -0.8420999021E+00 0.2663576212E+00 -0.8638479358E+05 + Eigenvalues of Hessian: -0.8638525210E+05 -0.8638381712E+05 -0.8638295089E+05 + Eigenvectors(columns) of Hessian: + -0.4098842542E+00 0.4281011050E-01 0.9111323683E+00 + 0.2255769989E+00 0.9726272179E+00 0.5577914150E-01 + -0.8838042293E+00 0.2283934971E+00 -0.4083215581E+00 + Determinant of Hessian: -0.6446144422E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000027 + + ---------------- CP 134, Type (3,-1) ---------------- + Position (Bohr): 0.391532765704 0.406416681018 -0.662493322169 + Position (Angstrom): 0.207190216932 0.215066445725 -0.350576368467 + Density of all electrons: 0.1817124536E+01 + Density of Alpha electrons: 0.9085622678E+00 + Density of Beta electrons: 0.9085622678E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4863529577E+03 + G(r) in X,Y,Z: 0.8882517911E+02 0.2892527563E+03 0.1082750223E+03 + Hamiltonian kinetic energy K(r): 0.1326961326E+03 + Potential energy density V(r): -0.6190490903E+03 + Energy density E(r) or H(r): -0.1326961326E+03 + Laplacian of electron density: 0.1414627300E+04 + Electron localization function (ELF): 0.2551166875E-03 + Localized orbital locator (LOL): 0.1572324125E-01 + Local information entropy: 0.3307130799E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1817124536E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6746943671E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2278882989E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1293534962E+03 + Wavefunction value for orbital 1 : -0.5430846776E-05 + Average local ionization energy (ALIE): 0.3937882112E+01 + Delta-g (under promolecular approximation): 0.1514189757E-02 + Delta-g (under Hirshfeld partition): 0.7828926103E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6397009309E+03 + ESP from electrons: -0.8262019681E+02 + Total ESP: 0.5570807341E+03 a.u. ( 0.1515894E+05 eV, 0.3495737E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287858709E-13 0.5861977570E-13 -0.1065814104E-13 + Norm of gradient is: 0.6095680502E-13 + + Components of Laplacian in x/y/z are: + -0.4701946238E+03 0.2171402075E+04 -0.2865801506E+03 + Total: 0.1414627300E+04 + + Hessian matrix: + -0.4701946238E+03 -0.1501787066E+02 0.1118492242E+02 + -0.1501787066E+02 0.2171402075E+04 0.4157971557E+02 + 0.1118492242E+02 0.4157971557E+02 -0.2865801506E+03 + Eigenvalues of Hessian: -0.4709898590E+03 -0.2865712797E+03 0.2172188439E+04 + Eigenvectors(columns) of Hessian: + 0.9980519248E+00 -0.6213590742E-01 -0.5611095390E-02 + 0.6648502443E-02 0.1650162293E-01 0.9998417344E+00 + -0.6203348127E-01 -0.9979312729E+00 0.1688258726E-01 + Determinant of Hessian: 0.2931849800E+09 + Ellipticity of electron density: 0.643535 + eta index: 0.216827 + + ---------------- CP 135, Type (3,-3) ---------------- + Corresponding nucleus: 26(O ) + Position (Bohr): -1.971170048462 2.625790831898 2.167517872923 + Position (Angstrom): -1.043098268460 1.389508668838 1.147001062576 + Density of all electrons: 0.2788859231E+03 + Density of Alpha electrons: 0.1394429615E+03 + Density of Beta electrons: 0.1394429615E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5078765959E+02 + G(r) in X,Y,Z: 0.1947001373E+02 0.1513902552E+02 0.1617862034E+02 + Hamiltonian kinetic energy K(r): 0.2907698180E+06 + Potential energy density V(r): -0.2908206056E+06 + Energy density E(r) or H(r): -0.2907698180E+06 + Laplacian of electron density: -0.1162876121E+07 + Electron localization function (ELF): 0.9999977922E+00 + Localized orbital locator (LOL): 0.9985163420E+00 + Local information entropy: -0.1051071996E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2788859231E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923226235E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6676584744E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2352124139E+05 + Wavefunction value for orbital 1 : 0.3357040500E-04 + Average local ionization energy (ALIE): 0.1761479535E+02 + Delta-g (under promolecular approximation): 0.4665950977E-01 + Delta-g (under Hirshfeld partition): 0.6936180595E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4758517048E+06 + ESP from electrons: -0.6239809010E+02 + Total ESP: 0.4757893067E+06 a.u. ( 0.1294689E+08 eV, 0.2985625E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9600154005E-11 -0.1426636587E-10 -0.4971401069E-10 + Norm of gradient is: 0.5260394482E-10 + + Components of Laplacian in x/y/z are: + -0.3876149992E+06 -0.3876326861E+06 -0.3876284359E+06 + Total: -0.1162876121E+07 + + Hessian matrix: + -0.3876149992E+06 0.2157312080E+01 -0.5560538985E+01 + 0.2157312080E+01 -0.3876326861E+06 -0.2366246916E+01 + -0.5560538985E+01 -0.2366246916E+01 -0.3876284359E+06 + Eigenvalues of Hessian: -0.3876337480E+06 -0.3876297782E+06 -0.3876125950E+06 + Eigenvectors(columns) of Hessian: + -0.2235381405E-01 0.3732307355E+00 -0.9274692044E+00 + -0.9043400200E+00 -0.4030588270E+00 -0.1404019596E+00 + -0.4262269762E+00 0.8356089995E+00 0.3465373929E+00 + Determinant of Hessian: -0.5824204205E+17 + Ellipticity of electron density: 0.000010 + eta index: -1.000055 + + ---------------- CP 136, Type (3,+1) ---------------- + Position (Bohr): 0.128287015027 0.308868627189 -0.307136468137 + Position (Angstrom): 0.067886564807 0.163446238672 -0.162529619576 + Density of all electrons: 0.1243529471E+02 + Density of Alpha electrons: 0.6217647357E+01 + Density of Beta electrons: 0.6217647357E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2252440860E+03 + G(r) in X,Y,Z: 0.7801250112E+02 0.1041583297E+03 0.4307325511E+02 + Hamiltonian kinetic energy K(r): 0.2506155849E+03 + Potential energy density V(r): -0.4758596709E+03 + Energy density E(r) or H(r): -0.2506155849E+03 + Laplacian of electron density: -0.1014859958E+03 + Electron localization function (ELF): 0.4199229638E+00 + Localized orbital locator (LOL): 0.4597014063E+00 + Local information entropy: 0.1396655748E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1243529471E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630134874E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2805174878E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1778534306E+02 + Wavefunction value for orbital 1 : 0.1953232183E-04 + Average local ionization energy (ALIE): 0.6941324954E+01 + Delta-g (under promolecular approximation): 0.1743480056E-02 + Delta-g (under Hirshfeld partition): 0.3126794552E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760002562E+03 + ESP from electrons: -0.7987273838E+02 + Total ESP: 0.9612751779E+02 a.u. ( 0.2615763E+04 eV, 0.6032098E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.2042810365E-13 -0.1065814104E-13 + Norm of gradient is: 0.2411204029E-13 + + Components of Laplacian in x/y/z are: + -0.2762028116E+02 0.1885019286E+03 -0.2623676433E+03 + Total: -0.1014859958E+03 + + Hessian matrix: + -0.2762028116E+02 0.5663242224E+01 0.3797329949E+03 + 0.5663242224E+01 0.1885019286E+03 -0.6357901178E+01 + 0.3797329949E+03 -0.6357901178E+01 -0.2623676433E+03 + Eigenvalues of Hessian: -0.5425513780E+03 0.1885906412E+03 0.2524747410E+03 + Eigenvectors(columns) of Hessian: + -0.5935558019E+00 -0.2988781086E-02 -0.8047872869E+00 + 0.1159657210E-01 0.9998575215E+00 -0.1226605845E-01 + 0.8047092826E+00 -0.1661336395E-01 -0.5934365734E+00 + Determinant of Hessian: -0.2583324383E+08 + Ellipticity of electron density: -3.876873 + eta index: 2.148933 + + ---------------- CP 137, Type (3,-3) ---------------- + Corresponding nucleus: 27(C ) + Position (Bohr): -4.286843518637 6.099092495905 4.053462519540 + Position (Angstrom): -2.268499896770 3.227500756023 2.144999990590 + Density of all electrons: 0.1121786934E+03 + Density of Alpha electrons: 0.5608934669E+02 + Density of Beta electrons: 0.5608934669E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5774727449E+01 + G(r) in X,Y,Z: 0.1882489959E+01 0.1978986173E+01 0.1913251317E+01 + Hamiltonian kinetic energy K(r): 0.6459349847E+05 + Potential energy density V(r): -0.6459927320E+05 + Energy density E(r) or H(r): -0.6459349847E+05 + Laplacian of electron density: -0.2583508950E+06 + Electron localization function (ELF): 0.9999994059E+00 + Localized orbital locator (LOL): 0.9992297868E+00 + Local information entropy: 0.3659251864E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121786934E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213939355E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1966410075E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2422781284E+04 + Wavefunction value for orbital 1 : 0.3986468846E-05 + Average local ionization energy (ALIE): 0.9490850276E+01 + Delta-g (under promolecular approximation): 0.3986869086E-01 + Delta-g (under Hirshfeld partition): 0.4886230064E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4237878346E+07 + ESP from electrons: -0.4455439738E+02 + Total ESP: 0.4237833791E+07 a.u. ( 0.1153173E+09 eV, 0.2659283E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3144634553E-10 -0.3315145380E-10 -0.3762738732E-10 + Norm of gradient is: 0.5919216006E-10 + + Components of Laplacian in x/y/z are: + -0.8611713882E+05 -0.8611674603E+05 -0.8611701012E+05 + Total: -0.2583508950E+06 + + Hessian matrix: + -0.8611713882E+05 0.2498028376E+00 0.9027982074E-01 + 0.2498028376E+00 -0.8611674603E+05 -0.1052865129E+00 + 0.9027982074E-01 -0.1052865129E+00 -0.8611701012E+05 + Eigenvalues of Hessian: -0.8611731420E+05 -0.8611696439E+05 -0.8611661639E+05 + Eigenvectors(columns) of Hessian: + -0.8138579246E+00 -0.4160282147E+00 0.4056547832E+00 + 0.4302063455E+00 0.3785332553E-01 0.9019365976E+00 + 0.3905864550E+00 -0.9085635092E+00 -0.1481707489E+00 + Determinant of Hessian: -0.6386547505E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000008 + + ---------------- CP 138, Type (3,-3) ---------------- + Corresponding nucleus: 28(O ) + Position (Bohr): 2.966297075075 3.390938710477 0.958094382287 + Position (Angstrom): 1.569696812898 1.794407489153 0.507001713000 + Density of all electrons: 0.2787240087E+03 + Density of Alpha electrons: 0.1393620043E+03 + Density of Beta electrons: 0.1393620043E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5095823113E+02 + G(r) in X,Y,Z: 0.1965746401E+02 0.1499066176E+02 0.1631010536E+02 + Hamiltonian kinetic energy K(r): 0.2905735732E+06 + Potential energy density V(r): -0.2906245315E+06 + Energy density E(r) or H(r): -0.2905735732E+06 + Laplacian of electron density: -0.1162090460E+07 + Electron localization function (ELF): 0.9999977731E+00 + Localized orbital locator (LOL): 0.9985099271E+00 + Local information entropy: -0.9918141617E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2787240087E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923274503E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2505354889E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2007729459E+05 + Wavefunction value for orbital 1 : -0.4178890999E-04 + Average local ionization energy (ALIE): 0.1763373314E+02 + Delta-g (under promolecular approximation): 0.4609094224E-01 + Delta-g (under Hirshfeld partition): 0.6856557359E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5093648315E+06 + ESP from electrons: -0.6182088415E+02 + Total ESP: 0.5093030106E+06 a.u. ( 0.1385884E+08 eV, 0.3195927E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3232553114E-10 -0.6793676732E-10 -0.6949996134E-13 + Norm of gradient is: 0.7523529191E-10 + + Components of Laplacian in x/y/z are: + -0.3873525206E+06 -0.3873718259E+06 -0.3873661134E+06 + Total: -0.1162090460E+07 + + Hessian matrix: + -0.3873525206E+06 0.3902464243E+01 -0.3685337265E+01 + 0.3902464243E+01 -0.3873718259E+06 -0.1312421268E+01 + -0.3685337265E+01 -0.1312421268E+01 -0.3873661134E+06 + Eigenvalues of Hessian: -0.3873726437E+06 -0.3873670317E+06 -0.3873507845E+06 + Eigenvectors(columns) of Hessian: + -0.1717382758E+00 0.2591793384E+00 0.9504378123E+00 + 0.9800494625E+00 -0.5302761989E-01 0.1915492692E+00 + 0.1000450679E+00 0.9643724084E+00 -0.2449016993E+00 + Determinant of Hessian: -0.5812407349E+17 + Ellipticity of electron density: 0.000014 + eta index: -1.000056 + + ---------------- CP 139, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.705382080987 0.515778666103 -0.870317961897 + Position (Angstrom): 0.373272122238 0.272938315972 -0.460552431675 + Density of all electrons: 0.1625004921E+02 + Density of Alpha electrons: 0.8125024604E+01 + Density of Beta electrons: 0.8125024604E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307286032E+03 + G(r) in X,Y,Z: 0.3353247188E+02 0.4818134491E+02 0.4901478640E+02 + Hamiltonian kinetic energy K(r): 0.4021953766E+03 + Potential energy density V(r): -0.5329239798E+03 + Energy density E(r) or H(r): -0.4021953766E+03 + Laplacian of electron density: -0.1085867094E+04 + Electron localization function (ELF): 0.8398200658E+00 + Localized orbital locator (LOL): 0.6960260374E+00 + Local information entropy: 0.1667575886E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1625004921E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1690440873E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3865650597E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7006414005E+02 + Wavefunction value for orbital 1 : 0.2976945092E-05 + Average local ionization energy (ALIE): 0.5303056150E+01 + Delta-g (under promolecular approximation): 0.1881656634E-02 + Delta-g (under Hirshfeld partition): 0.4649096694E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1802152023E+03 + ESP from electrons: -0.8029534966E+02 + Total ESP: 0.9991985267E+02 a.u. ( 0.2718957E+04 eV, 0.6270071E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 -0.1154631946E-13 -0.7993605777E-14 + Norm of gradient is: 0.2264419547E-13 + + Components of Laplacian in x/y/z are: + -0.4108176267E+03 -0.3385672573E+03 -0.3364822098E+03 + Total: -0.1085867094E+04 + + Hessian matrix: + -0.4108176267E+03 -0.1485100650E+03 0.1440069675E+03 + -0.1485100650E+03 -0.3385672573E+03 0.4990915210E+02 + 0.1440069675E+03 0.4990915210E+02 -0.3364822098E+03 + Eigenvalues of Hessian: -0.6063255293E+03 -0.2876081280E+03 -0.1919334366E+03 + Eigenvectors(columns) of Hessian: + 0.7267757033E+00 0.3352941545E-02 -0.6868666791E+00 + 0.4923702879E+00 0.6946999021E+00 0.5243696650E+00 + -0.4789243956E+00 0.7192918766E+00 -0.5032401212E+00 + Determinant of Hessian: -0.3347014928E+08 + Ellipticity of electron density: 1.108165 + eta index: -3.159041 + + ---------------- CP 140, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.059008718237 0.499898885250 -0.472199760746 + Position (Angstrom): 0.031226068936 0.264535097830 -0.249877352381 + Density of all electrons: 0.1605663815E+02 + Density of Alpha electrons: 0.8028319073E+01 + Density of Beta electrons: 0.8028319073E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307203454E+03 + G(r) in X,Y,Z: 0.2897134323E+02 0.5044738202E+02 0.5130162013E+02 + Hamiltonian kinetic energy K(r): 0.3937850511E+03 + Potential energy density V(r): -0.5245053965E+03 + Energy density E(r) or H(r): -0.3937850511E+03 + Laplacian of electron density: -0.1052258823E+04 + Electron localization function (ELF): 0.8343953889E+00 + Localized orbital locator (LOL): 0.6918009058E+00 + Local information entropy: 0.1654693870E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1605663815E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1686947860E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3492102864E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1213243614E+03 + Wavefunction value for orbital 1 : 0.1202920205E-04 + Average local ionization energy (ALIE): 0.5367143682E+01 + Delta-g (under promolecular approximation): 0.1892577287E-02 + Delta-g (under Hirshfeld partition): 0.4478880177E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799442796E+03 + ESP from electrons: -0.8022064609E+02 + Total ESP: 0.9972363348E+02 a.u. ( 0.2713618E+04 eV, 0.6257758E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1421085472E-13 -0.1421085472E-13 0.3730349363E-13 + Norm of gradient is: 0.4237272024E-13 + + Components of Laplacian in x/y/z are: + -0.4304035498E+03 -0.3172629466E+03 -0.3045923264E+03 + Total: -0.1052258823E+04 + + Hessian matrix: + -0.4304035498E+03 0.1467660739E+03 0.1499239835E+03 + 0.1467660739E+03 -0.3172629466E+03 -0.3798179461E+02 + 0.1499239835E+03 -0.3798179461E+02 -0.3045923264E+03 + Eigenvalues of Hessian: -0.6033846020E+03 -0.2733383542E+03 -0.1755358666E+03 + Eigenvectors(columns) of Hessian: + 0.7714930215E+00 -0.4650090500E-01 0.6345361956E+00 + -0.4547993979E+00 -0.7377384009E+00 0.4988983459E+00 + -0.4449224937E+00 0.6734832720E+00 0.5903086116E+00 + Determinant of Hessian: -0.2895080645E+08 + Ellipticity of electron density: 1.207464 + eta index: -3.437386 + + ---------------- CP 141, Type (3,-1) ---------------- + Position (Bohr): 0.779347394220 0.310413167019 -0.868808759588 + Position (Angstrom): 0.412412880398 0.164263573950 -0.459753796207 + Density of all electrons: 0.1406389700E+02 + Density of Alpha electrons: 0.7031948502E+01 + Density of Beta electrons: 0.7031948502E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761593598E+03 + G(r) in X,Y,Z: 0.1457611309E+02 0.1158980676E+03 0.4568517905E+02 + Hamiltonian kinetic energy K(r): 0.3137025834E+03 + Potential energy density V(r): -0.4898619431E+03 + Energy density E(r) or H(r): -0.3137025834E+03 + Laplacian of electron density: -0.5501728945E+03 + Electron localization function (ELF): 0.6407779673E+00 + Localized orbital locator (LOL): 0.5718421918E+00 + Local information entropy: 0.1516857457E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1406389700E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1656026453E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4907561507E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3625150835E+02 + Wavefunction value for orbital 1 : -0.2616739254E-07 + Average local ionization energy (ALIE): 0.6130540815E+01 + Delta-g (under promolecular approximation): 0.1849469593E-02 + Delta-g (under Hirshfeld partition): 0.3869666549E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778561169E+03 + ESP from electrons: -0.8002221796E+02 + Total ESP: 0.9783389893E+02 a.u. ( 0.2662196E+04 eV, 0.6139175E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 -0.2309263891E-13 -0.2042810365E-13 + Norm of gradient is: 0.3394887012E-13 + + Components of Laplacian in x/y/z are: + -0.4866430513E+03 0.2152180722E+03 -0.2787479155E+03 + Total: -0.5501728945E+03 + + Hessian matrix: + -0.4866430513E+03 -0.1912005117E+02 0.1533981056E+03 + -0.1912005117E+02 0.2152180722E+03 -0.1020966413E+02 + 0.1533981056E+03 -0.1020966413E+02 -0.2787479155E+03 + Eigenvalues of Hessian: -0.5681827949E+03 -0.1981766085E+03 0.2161865088E+03 + Eigenvectors(columns) of Hessian: + -0.8836958614E+00 -0.4668271577E+00 -0.3397100802E-01 + -0.1547122363E-01 -0.4340592583E-01 0.9989377192E+00 + 0.4678057992E+00 -0.8832827013E+00 -0.3113524967E-01 + Determinant of Hessian: 0.2434271748E+08 + Ellipticity of electron density: 1.867053 + eta index: 2.628207 + + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 + + ---------------- CP 143, Type (3,-1) ---------------- + Position (Bohr): 0.776230885970 0.514585688639 -0.665212736792 + Position (Angstrom): 0.410763695254 0.272307019485 -0.352015420712 + Density of all electrons: 0.1403122591E+02 + Density of Alpha electrons: 0.7015612953E+01 + Density of Beta electrons: 0.7015612953E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1796706882E+03 + G(r) in X,Y,Z: 0.1556660073E+02 0.4604268226E+02 0.1180614052E+03 + Hamiltonian kinetic energy K(r): 0.3124341716E+03 + Potential energy density V(r): -0.4921048598E+03 + Energy density E(r) or H(r): -0.3124341716E+03 + Laplacian of electron density: -0.5310539334E+03 + Electron localization function (ELF): 0.6298367627E+00 + Localized orbital locator (LOL): 0.5660512912E+00 + Local information entropy: 0.1514516085E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1403122591E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655460282E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1666076427E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3692491533E+02 + Wavefunction value for orbital 1 : 0.2827021977E-06 + Average local ionization energy (ALIE): 0.6140748900E+01 + Delta-g (under promolecular approximation): 0.1964042276E-02 + Delta-g (under Hirshfeld partition): 0.4035141435E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778569337E+03 + ESP from electrons: -0.8006941974E+02 + Total ESP: 0.9778751391E+02 a.u. ( 0.2660934E+04 eV, 0.6136264E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8437694987E-14 -0.1509903313E-13 0.3552713679E-14 + Norm of gradient is: 0.1765778222E-13 + + Components of Laplacian in x/y/z are: + -0.4791629820E+03 -0.2755971643E+03 0.2237062129E+03 + Total: -0.5310539334E+03 + + Hessian matrix: + -0.4791629820E+03 -0.1604050077E+03 0.1190117952E+02 + -0.1604050077E+03 -0.2755971643E+03 -0.1713756033E+02 + 0.1190117952E+02 -0.1713756033E+02 0.2237062129E+03 + Eigenvalues of Hessian: -0.5673584850E+03 -0.1884523833E+03 0.2247569349E+03 + Eigenvectors(columns) of Hessian: + -0.8763615820E+00 -0.4809173057E+00 0.2662560094E-01 + -0.4816459431E+00 0.8753229181E+00 -0.4274312281E-01 + 0.2750091250E-02 0.5028254341E-01 0.9987312465E+00 + Determinant of Hessian: 0.2403102467E+08 + Ellipticity of electron density: 2.010620 + eta index: 2.524320 + + ---------------- CP 144, Type (3,-3) ---------------- + Corresponding nucleus: 29(H ) + Position (Bohr): 5.095267484574 8.693197712752 2.333507366701 + Position (Angstrom): 2.696299436292 4.600242119462 1.234838919932 + Density of all electrons: 0.3797697270E+00 + Density of Alpha electrons: 0.1898848635E+00 + Density of Beta electrons: 0.1898848635E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8778070499E-02 + G(r) in X,Y,Z: 0.3357497940E-02 0.3222984244E-02 0.2197588314E-02 + Hamiltonian kinetic energy K(r): 0.3065964183E+01 + Potential energy density V(r): -0.3074742253E+01 + Energy density E(r) or H(r): -0.3065964183E+01 + Laplacian of electron density: -0.1222874445E+02 + Electron localization function (ELF): 0.9997638727E+00 + Localized orbital locator (LOL): 0.9848813224E+00 + Local information entropy: 0.9065751547E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3797697270E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850371756E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6000244884E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9408564354E-01 + Wavefunction value for orbital 1 : 0.1256755260E-05 + Average local ionization energy (ALIE): 0.4466089428E+00 + Delta-g (under promolecular approximation): 0.1176706777E+00 + Delta-g (under Hirshfeld partition): 0.2291593857E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4875419051E+02 + ESP from electrons: -0.2925325251E+02 + Total ESP: 0.1950093800E+02 a.u. ( 0.5306475E+03 eV, 0.1223703E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1741228689E-14 0.1790234627E-14 -0.6366435157E-15 + Norm of gradient is: 0.2577233465E-14 + + Components of Laplacian in x/y/z are: + -0.4208931488E+01 -0.4130355906E+01 -0.3889457054E+01 + Total: -0.1222874445E+02 + + Hessian matrix: + -0.4208931488E+01 0.8617650280E-01 0.1442292932E+00 + 0.8617650280E-01 -0.4130355906E+01 0.2237115280E+00 + 0.1442292932E+00 0.2237115280E+00 -0.3889457054E+01 + Eigenvalues of Hessian: -0.4264434384E+01 -0.4263982102E+01 -0.3700327962E+01 + Eigenvectors(columns) of Hessian: + -0.9485188684E+00 0.4384829194E-01 0.3136706610E+00 + 0.2003274833E+00 0.8501561265E+00 0.4869327059E+00 + 0.2453178667E+00 -0.5247017133E+00 0.8151731450E+00 + Determinant of Hessian: -0.6728480948E+02 + Ellipticity of electron density: 0.000106 + eta index: -1.152448 + + ---------------- CP 145, Type (3,-3) ---------------- + Corresponding nucleus: 30(H ) + Position (Bohr): 3.747577026909 9.071559978414 -0.593952142664 + Position (Angstrom): 1.983132358744 4.800462807916 -0.314305938265 + Density of all electrons: 0.3792159583E+00 + Density of Alpha electrons: 0.1896079792E+00 + Density of Beta electrons: 0.1896079792E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8669730478E-02 + G(r) in X,Y,Z: 0.3080881469E-02 0.2782658683E-02 0.2806190325E-02 + Hamiltonian kinetic energy K(r): 0.3049477093E+01 + Potential energy density V(r): -0.3058146824E+01 + Energy density E(r) or H(r): -0.3049477093E+01 + Laplacian of electron density: -0.1216322945E+02 + Electron localization function (ELF): 0.9997685346E+00 + Localized orbital locator (LOL): 0.9850293099E+00 + Local information entropy: 0.9054537088E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3792159583E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2847853013E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5216828538E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9843454815E-01 + Wavefunction value for orbital 1 : 0.1053967935E-04 + Average local ionization energy (ALIE): 0.4458085086E+00 + Delta-g (under promolecular approximation): 0.1189269052E+00 + Delta-g (under Hirshfeld partition): 0.2327856605E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5026178277E+02 + ESP from electrons: -0.3093971916E+02 + Total ESP: 0.1932206361E+02 a.u. ( 0.5257801E+03 eV, 0.1212479E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4198030812E-15 0.1946359740E-14 -0.2428612866E-16 + Norm of gradient is: 0.1991266100E-14 + + Components of Laplacian in x/y/z are: + -0.4173632736E+01 -0.3981759957E+01 -0.4007836759E+01 + Total: -0.1216322945E+02 + + Hessian matrix: + -0.4173632736E+01 -0.1396404129E+00 0.1328581680E+00 + -0.1396404129E+00 -0.3981759957E+01 -0.2510920589E+00 + 0.1328581680E+00 -0.2510920589E+00 -0.4007836759E+01 + Eigenvalues of Hessian: -0.4247378873E+01 -0.4246197288E+01 -0.3669653290E+01 + Eigenvectors(columns) of Hessian: + 0.9215234717E+00 0.1522919852E+00 0.3572137209E+00 + 0.1432749867E+00 0.7216445077E+00 -0.6772750421E+00 + -0.3609248805E+00 0.6753046392E+00 0.6431927199E+00 + Determinant of Hessian: -0.6618296278E+02 + Ellipticity of electron density: 0.000278 + eta index: -1.157433 + + ---------------- CP 146, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.388830622597 0.308424681571 -0.237535157074 + Position (Angstrom): 0.205760304379 0.163211312767 -0.125698191912 + Density of all electrons: 0.1761457326E+02 + Density of Alpha electrons: 0.8807286632E+01 + Density of Beta electrons: 0.8807286632E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1455223679E+03 + G(r) in X,Y,Z: 0.6094692311E+02 0.8003050968E+02 0.4544935104E+01 + Hamiltonian kinetic energy K(r): 0.4587370890E+03 + Potential energy density V(r): -0.6042594569E+03 + Energy density E(r) or H(r): -0.4587370890E+03 + Laplacian of electron density: -0.1252858885E+04 + Electron localization function (ELF): 0.8469978273E+00 + Localized orbital locator (LOL): 0.7017453784E+00 + Local information entropy: 0.1756143775E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1761457326E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1712760950E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1578329436E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1812002668E+03 + Wavefunction value for orbital 1 : 0.1337030565E-04 + Average local ionization energy (ALIE): 0.4900417147E+01 + Delta-g (under promolecular approximation): 0.1752960712E-02 + Delta-g (under Hirshfeld partition): 0.4701407022E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1817254155E+03 + ESP from electrons: -0.8061022467E+02 + Total ESP: 0.1011151908E+03 a.u. ( 0.2751484E+04 eV, 0.6345079E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3552713679E-14 -0.1598721155E-13 0.1265654248E-13 + Norm of gradient is: 0.2069784470E-13 + + Components of Laplacian in x/y/z are: + -0.3939588321E+03 -0.2234258399E+03 -0.6354742125E+03 + Total: -0.1252858885E+04 + + Hessian matrix: + -0.3939588321E+03 -0.6291024072E+01 0.1923316782E+01 + -0.6291024072E+01 -0.2234258399E+03 -0.4542704010E+01 + 0.1923316782E+01 -0.4542704010E+01 -0.6354742125E+03 + Eigenvalues of Hessian: -0.6355385203E+03 -0.3941778407E+03 -0.2231425236E+03 + Eigenvectors(columns) of Hessian: + -0.7676735633E-02 0.9992884551E+00 -0.3692764854E-01 + 0.1090479795E-01 0.3701019944E-01 0.9992553880E+00 + 0.9999110726E+00 0.7268330898E-02 -0.1118115621E-01 + Determinant of Hessian: -0.5590059428E+08 + Ellipticity of electron density: 0.612314 + eta index: -2.848128 + + ---------------- CP 147, Type (3,-3) ---------------- + Corresponding nucleus: 31(H ) + Position (Bohr): 6.050102906642 6.797482321841 -0.143406223962 + Position (Angstrom): 3.201576581813 3.597072736234 -0.075887305622 + Density of all electrons: 0.3841598530E+00 + Density of Alpha electrons: 0.1920799265E+00 + Density of Beta electrons: 0.1920799265E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8380791706E-02 + G(r) in X,Y,Z: 0.2478817950E-02 0.2737776542E-02 0.3164197214E-02 + Hamiltonian kinetic energy K(r): 0.3087260571E+01 + Potential energy density V(r): -0.3095641362E+01 + Energy density E(r) or H(r): -0.3087260571E+01 + Laplacian of electron density: -0.1231551912E+02 + Electron localization function (ELF): 0.9997928243E+00 + Localized orbital locator (LOL): 0.9858258604E+00 + Local information entropy: 0.9154553508E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3841598530E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2851534821E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2604367230E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1076834169E+00 + Wavefunction value for orbital 1 : -0.5503139515E-05 + Average local ionization energy (ALIE): 0.4408435401E+00 + Delta-g (under promolecular approximation): 0.1200725347E+00 + Delta-g (under Hirshfeld partition): 0.2372833949E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166533117E+02 + ESP from electrons: -0.3201737204E+02 + Total ESP: 0.1964795913E+02 a.u. ( 0.5346482E+03 eV, 0.1232929E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1081600087E-14 -0.9419548475E-15 0.3382710778E-16 + Norm of gradient is: 0.1434671376E-14 + + Components of Laplacian in x/y/z are: + -0.3939861894E+01 -0.4176551689E+01 -0.4199105534E+01 + Total: -0.1231551912E+02 + + Hessian matrix: + -0.3939861894E+01 -0.2107876802E+00 -0.1902273908E+00 + -0.2107876802E+00 -0.4176551689E+01 0.1116565028E+00 + -0.1902273908E+00 0.1116565028E+00 -0.4199105534E+01 + Eigenvalues of Hessian: -0.4300109369E+01 -0.4299608883E+01 -0.3715800863E+01 + Eigenvectors(columns) of Hessian: + 0.2077781327E+00 -0.5835953653E+00 -0.7850125459E+00 + 0.8268133462E+00 -0.3240524215E+00 0.4597496261E+00 + -0.5226929674E+00 -0.7445847687E+00 0.4151934297E+00 + Determinant of Hessian: -0.6870065606E+02 + Ellipticity of electron density: 0.000116 + eta index: -1.157250 + + ---------------- CP 148, Type (3,-3) ---------------- + Corresponding nucleus: 32(H ) + Position (Bohr): -0.112416403945 8.565441277127 2.646033695279 + Position (Angstrom): -0.059488199100 4.532636325184 1.400220730823 + Density of all electrons: 0.3926040167E+00 + Density of Alpha electrons: 0.1963020084E+00 + Density of Beta electrons: 0.1963020084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8091417247E-02 + G(r) in X,Y,Z: 0.2858646014E-02 0.1796496495E-02 0.3436274738E-02 + Hamiltonian kinetic energy K(r): 0.3186949112E+01 + Potential energy density V(r): -0.3195040530E+01 + Energy density E(r) or H(r): -0.3186949112E+01 + Laplacian of electron density: -0.1271543078E+02 + Electron localization function (ELF): 0.9998203650E+00 + Localized orbital locator (LOL): 0.9867893987E+00 + Local information entropy: 0.9324849854E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3926040167E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2854435179E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1533975917E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1128612194E+00 + Wavefunction value for orbital 1 : 0.5910212014E-05 + Average local ionization energy (ALIE): 0.4582580080E+00 + Delta-g (under promolecular approximation): 0.1223764824E+00 + Delta-g (under Hirshfeld partition): 0.2477752411E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5228752950E+02 + ESP from electrons: -0.3300979508E+02 + Total ESP: 0.1927773442E+02 a.u. ( 0.5245738E+03 eV, 0.1209697E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2688821388E-16 -0.2392183673E-14 -0.3486794187E-15 + Norm of gradient is: 0.2417611019E-14 + + Components of Laplacian in x/y/z are: + -0.4441024296E+01 -0.3876981668E+01 -0.4397424815E+01 + Total: -0.1271543078E+02 + + Hessian matrix: + -0.4441024296E+01 -0.4694393692E-01 -0.1175698058E-01 + -0.4694393692E-01 -0.3876981668E+01 0.1588724524E+00 + -0.1175698058E-01 0.1588724524E+00 -0.4397424815E+01 + Eigenvalues of Hessian: -0.4445418791E+01 -0.4441515472E+01 -0.3828496517E+01 + Eigenvectors(columns) of Hessian: + -0.9206615568E+00 0.3823401118E+00 -0.7872951635E-01 + -0.1737333475E+00 -0.2207191727E+00 0.9597394286E+00 + 0.3495697667E+00 0.8972731389E+00 0.2696328847E+00 + Determinant of Hessian: -0.7559135262E+02 + Ellipticity of electron density: 0.000879 + eta index: -1.161140 + + ---------------- CP 149, Type (3,-3) ---------------- + Corresponding nucleus: 33(H ) + Position (Bohr): -3.773774310063 7.274412567399 5.592390942293 + Position (Angstrom): -1.996995363977 3.849453353374 2.959365841122 + Density of all electrons: 0.3831234052E+00 + Density of Alpha electrons: 0.1915617026E+00 + Density of Beta electrons: 0.1915617026E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8696046308E-02 + G(r) in X,Y,Z: 0.3152334334E-02 0.3082391026E-02 0.2461320949E-02 + Hamiltonian kinetic energy K(r): 0.3093277537E+01 + Potential energy density V(r): -0.3101973583E+01 + Energy density E(r) or H(r): -0.3093277537E+01 + Laplacian of electron density: -0.1233832596E+02 + Electron localization function (ELF): 0.9997749505E+00 + Localized orbital locator (LOL): 0.9852351620E+00 + Local information entropy: 0.9133605068E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3831234052E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853273763E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2995370179E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9896357628E-01 + Wavefunction value for orbital 1 : 0.2112113838E-04 + Average local ionization energy (ALIE): 0.4339342875E+00 + Delta-g (under promolecular approximation): 0.1188206834E+00 + Delta-g (under Hirshfeld partition): 0.2331358312E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4905867159E+02 + ESP from electrons: -0.2963785897E+02 + Total ESP: 0.1942081263E+02 a.u. ( 0.5284672E+03 eV, 0.1218675E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3868433351E-15 -0.1526556659E-15 0.1743397093E-15 + Norm of gradient is: 0.4509388567E-15 + + Components of Laplacian in x/y/z are: + -0.4269651226E+01 -0.4109246730E+01 -0.3959428006E+01 + Total: -0.1233832596E+02 + + Hessian matrix: + -0.4269651226E+01 0.8030407992E-01 0.1071920088E+00 + 0.8030407992E-01 -0.4109246730E+01 0.2575504619E+00 + 0.1071920088E+00 0.2575504619E+00 -0.3959428006E+01 + Eigenvalues of Hessian: -0.4303086962E+01 -0.4302533823E+01 -0.3732705177E+01 + Eigenvectors(columns) of Hessian: + -0.9465779474E+00 -0.2131063314E+00 0.2420245463E+00 + -0.3393691976E-01 0.8121853439E+00 0.5824115835E+00 + 0.3206843853E+00 -0.5430843937E+00 0.7760289082E+00 + Determinant of Hessian: -0.6910796507E+02 + Ellipticity of electron density: 0.000129 + eta index: -1.152807 + + ---------------- CP 150, Type (3,-3) ---------------- + Corresponding nucleus: 34(H ) + Position (Bohr): -5.443706323170 4.611151358962 4.709898617109 + Position (Angstrom): -2.880685329070 2.440116215187 2.492371013838 + Density of all electrons: 0.3809777200E+00 + Density of Alpha electrons: 0.1904888600E+00 + Density of Beta electrons: 0.1904888600E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8211486898E-02 + G(r) in X,Y,Z: 0.2802616879E-02 0.2236528881E-02 0.3172341138E-02 + Hamiltonian kinetic energy K(r): 0.3046544122E+01 + Potential energy density V(r): -0.3054755608E+01 + Energy density E(r) or H(r): -0.3046544122E+01 + Laplacian of electron density: -0.1215333054E+02 + Electron localization function (ELF): 0.9997955081E+00 + Localized orbital locator (LOL): 0.9859170289E+00 + Local information entropy: 0.9090204663E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3809777200E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2845396349E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6518947142E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1131323399E+00 + Wavefunction value for orbital 1 : 0.2014677513E-04 + Average local ionization energy (ALIE): 0.4233688185E+00 + Delta-g (under promolecular approximation): 0.1206737022E+00 + Delta-g (under Hirshfeld partition): 0.2387964431E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5106416794E+02 + ESP from electrons: -0.3204876885E+02 + Total ESP: 0.1901539909E+02 a.u. ( 0.5174353E+03 eV, 0.1193235E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.7732529894E-15 0.1439820485E-14 0.7949370329E-15 + Norm of gradient is: 0.1817395967E-14 + + Components of Laplacian in x/y/z are: + -0.4049183810E+01 -0.3918896848E+01 -0.4185249880E+01 + Total: -0.1215333054E+02 + + Hessian matrix: + -0.4049183810E+01 0.2575720190E+00 -0.1141270159E+00 + 0.2575720190E+00 -0.3918896848E+01 -0.1468721921E+00 + -0.1141270159E+00 -0.1468721921E+00 -0.4185249880E+01 + Eigenvalues of Hessian: -0.4250334502E+01 -0.4249677127E+01 -0.3653318909E+01 + Eigenvectors(columns) of Hessian: + -0.1168458659E-01 0.8146577216E+00 -0.5798243416E+00 + 0.4126882651E+00 -0.5242457116E+00 -0.7448857830E+00 + 0.9107973794E+00 0.2479903840E+00 0.3300740874E+00 + Determinant of Hessian: -0.6598825297E+02 + Ellipticity of electron density: 0.000155 + eta index: -1.163417 + + ---------------- CP 151, Type (3,-3) ---------------- + Corresponding nucleus: 35(H ) + Position (Bohr): -5.334871324190 7.203436414776 2.745188073782 + Position (Angstrom): -2.823092327861 3.811894390888 1.452690968288 + Density of all electrons: 0.3780499429E+00 + Density of Alpha electrons: 0.1890249715E+00 + Density of Beta electrons: 0.1890249715E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8747983487E-02 + G(r) in X,Y,Z: 0.2999541950E-02 0.3111782184E-02 0.2636659352E-02 + Hamiltonian kinetic energy K(r): 0.3049284976E+01 + Potential energy density V(r): -0.3058032959E+01 + Energy density E(r) or H(r): -0.3049284976E+01 + Laplacian of electron density: -0.1216214797E+02 + Electron localization function (ELF): 0.9997619122E+00 + Localized orbital locator (LOL): 0.9848196847E+00 + Local information entropy: 0.9030914339E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3780499429E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848693317E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2644168145E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1032379963E+00 + Wavefunction value for orbital 1 : -0.6415152422E-04 + Average local ionization energy (ALIE): 0.4347440880E+00 + Delta-g (under promolecular approximation): 0.1178483707E+00 + Delta-g (under Hirshfeld partition): 0.2291419510E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4990599655E+02 + ESP from electrons: -0.3042220556E+02 + Total ESP: 0.1948379099E+02 a.u. ( 0.5301809E+03 eV, 0.1222627E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1093743152E-14 -0.9506284648E-15 -0.7155734338E-15 + Norm of gradient is: 0.1616172608E-14 + + Components of Laplacian in x/y/z are: + -0.4081044010E+01 -0.4072454632E+01 -0.4008649327E+01 + Total: -0.1216214797E+02 + + Hessian matrix: + -0.4081044010E+01 -0.1660176823E+00 0.1947961113E+00 + -0.1660176823E+00 -0.4072454632E+01 -0.1996096690E+00 + 0.1947961113E+00 -0.1996096690E+00 -0.4008649327E+01 + Eigenvalues of Hessian: -0.4242986766E+01 -0.4242675483E+01 -0.3676485720E+01 + Eigenvectors(columns) of Hessian: + 0.8181691456E+00 -0.2115631316E+00 0.5346403375E+00 + 0.1453526524E+00 -0.8235400626E+00 -0.5483195890E+00 + -0.5563019464E+00 -0.5263295608E+00 0.6430438071E+00 + Determinant of Hessian: -0.6618268390E+02 + Ellipticity of electron density: 0.000073 + eta index: -1.154088 + + ---------------- CP 152, Type (3,-3) ---------------- + Corresponding nucleus: 36(S ) + Position (Bohr): -3.523205299385 -0.755514147281 7.229714341621 + Position (Angstrom): -1.864399953767 -0.399800869256 3.825800070924 + Density of all electrons: 0.2415305978E+04 + Density of Alpha electrons: 0.1207652989E+04 + Density of Beta electrons: 0.1207652989E+04 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8539273209E+04 + G(r) in X,Y,Z: 0.2854607203E+04 0.2821407257E+04 0.2863258749E+04 + Hamiltonian kinetic energy K(r): 0.1018196156E+08 + Potential energy density V(r): -0.1019050083E+08 + Energy density E(r) or H(r): -0.1018196156E+08 + Laplacian of electron density: -0.4069368915E+08 + Electron localization function (ELF): 0.9999532146E+00 + Localized orbital locator (LOL): 0.9932063234E+00 + Local information entropy: -0.1898273322E+02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2415305978E+04 + Sign(lambda2)*rho with promolecular approximation: -0.2661049705E+04 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1410007237E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4008837629E+06 + Wavefunction value for orbital 1 : 0.3333114221E+02 + Average local ionization energy (ALIE): 0.8148482524E+02 + Delta-g (under promolecular approximation): 0.1256063047E-01 + Delta-g (under Hirshfeld partition): 0.5719879888E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9724885266E+07 + ESP from electrons: -0.8692937707E+02 + Total ESP: 0.9724798337E+07 a.u. ( 0.2646252E+09 eV, 0.6102408E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9249161437E-09 0.3551718919E-09 0.2780446096E-08 + Norm of gradient is: 0.2951693994E-08 + + Components of Laplacian in x/y/z are: + -0.1356453051E+08 -0.1356466275E+08 -0.1356449589E+08 + Total: -0.4069368915E+08 + + Hessian matrix: + -0.1356453051E+08 -0.8082464018E+01 0.2045464646E+02 + -0.8082464018E+01 -0.1356466275E+08 0.4533449323E+02 + 0.2045464646E+02 0.4533449323E+02 -0.1356449589E+08 + Eigenvalues of Hessian: -0.1356467543E+08 -0.1356453553E+08 -0.1356447819E+08 + Eigenvectors(columns) of Hessian: + 0.8949028173E-01 0.9406831964E+00 0.3272714677E+00 + 0.9632103877E+00 -0.1653433920E+00 0.2118662590E+00 + -0.2534112043E+00 -0.2962713061E+00 0.9208724530E+00 + Determinant of Hessian: -0.2495843936E+22 + Ellipticity of electron density: 0.000010 + eta index: -1.000015 + + ---------------- CP 153, Type (3,-3) ---------------- + Corresponding nucleus: 37(C ) + Position (Bohr): -3.694981052274 -3.759793095283 7.890361028383 + Position (Angstrom): -1.955299767582 -1.989596823734 4.175399242017 + Density of all electrons: 0.1128905632E+03 + Density of Alpha electrons: 0.5644528160E+02 + Density of Beta electrons: 0.5644528160E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778995511E+01 + G(r) in X,Y,Z: 0.1749602969E+01 0.2250117926E+01 0.1779274616E+01 + Hamiltonian kinetic energy K(r): 0.6506423667E+05 + Potential energy density V(r): -0.6507001567E+05 + Energy density E(r) or H(r): -0.6506423667E+05 + Laplacian of electron density: -0.2602338307E+06 + Electron localization function (ELF): 0.9999994174E+00 + Localized orbital locator (LOL): 0.9992372954E+00 + Local information entropy: 0.3656598899E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1128905632E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213869380E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3341203201E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2182327506E+04 + Wavefunction value for orbital 1 : -0.7656286487E-03 + Average local ionization energy (ALIE): 0.9415009557E+01 + Delta-g (under promolecular approximation): 0.2659989044E-01 + Delta-g (under Hirshfeld partition): 0.5194173103E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9654825548E+06 + ESP from electrons: -0.4495522243E+02 + Total ESP: 0.9654375996E+06 a.u. ( 0.2627089E+08 eV, 0.6058217E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1255742732E-10 0.1775779523E-10 0.1824651541E-12 + Norm of gradient is: 0.2174997853E-10 + + Components of Laplacian in x/y/z are: + -0.8674485328E+05 -0.8674418811E+05 -0.8674478933E+05 + Total: -0.2602338307E+06 + + Hessian matrix: + -0.8674485328E+05 0.4815848438E-01 0.9431167370E-02 + 0.4815848438E-01 -0.8674418811E+05 -0.1164231208E+00 + 0.9431167370E-02 -0.1164231208E+00 -0.8674478933E+05 + Eigenvalues of Hessian: -0.8674486263E+05 -0.8674480475E+05 -0.8674416334E+05 + Eigenvectors(columns) of Hessian: + 0.9416236149E+00 0.3301335119E+00 -0.6600630389E-01 + -0.1214269249E+00 0.1501655383E+00 -0.9811757299E+00 + -0.3140071174E+00 0.9319131802E+00 0.1814865142E+00 + Determinant of Hessian: -0.6527208715E+15 + Ellipticity of electron density: 0.000001 + eta index: -1.000008 + + ---------------- CP 154, Type (3,-3) ---------------- + Corresponding nucleus: 38(N ) + Position (Bohr): -3.853338962998 -5.900081981083 8.324050055681 + Position (Angstrom): -2.039099165103 -3.122188926849 4.404897591882 + Density of all electrons: 0.1840718355E+03 + Density of Alpha electrons: 0.9203591777E+02 + Density of Beta electrons: 0.9203591777E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761641277E+02 + G(r) in X,Y,Z: 0.5196989363E+01 0.6865586024E+01 0.5553837385E+01 + Hamiltonian kinetic energy K(r): 0.1458749326E+06 + Potential energy density V(r): -0.1458925490E+06 + Energy density E(r) or H(r): -0.1458749326E+06 + Laplacian of electron density: -0.5834292646E+06 + Electron localization function (ELF): 0.9999989389E+00 + Localized orbital locator (LOL): 0.9989709823E+00 + Local information entropy: 0.2701552795E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840718355E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931150483E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1445745230E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4256944143E+04 + Wavefunction value for orbital 1 : 0.7274919842E-03 + Average local ionization energy (ALIE): 0.1311307680E+02 + Delta-g (under promolecular approximation): 0.7767922026E-01 + Delta-g (under Hirshfeld partition): 0.1007141444E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3254469465E+06 + ESP from electrons: -0.4403646405E+02 + Total ESP: 0.3254029100E+06 a.u. ( 0.8854663E+07 eV, 0.2041936E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1041106090E-10 0.6730171975E-11 -0.4921363317E-10 + Norm of gradient is: 0.5075103047E-10 + + Components of Laplacian in x/y/z are: + -0.1944790075E+06 -0.1944726737E+06 -0.1944775834E+06 + Total: -0.5834292646E+06 + + Hessian matrix: + -0.1944790075E+06 0.5330266086E+00 0.2970641138E+00 + 0.5330266086E+00 -0.1944726737E+06 -0.1094103784E+01 + 0.2970641138E+00 -0.1094103784E+01 -0.1944775834E+06 + Eigenvalues of Hessian: -0.1944791590E+06 -0.1944776969E+06 -0.1944724088E+06 + Eigenvectors(columns) of Hessian: + 0.9560407299E+00 0.2848089575E+00 -0.6978524625E-01 + -0.1234505528E+00 0.1750590429E+00 -0.9767877418E+00 + -0.2659813600E+00 0.9424638928E+00 0.2025233983E+00 + Determinant of Hessian: -0.7355308011E+16 + Ellipticity of electron density: 0.000008 + eta index: -1.000035 + + ---------------- CP 155, Type (3,-3) ---------------- + Corresponding nucleus: 39(C ) + Position (Bohr): -4.219947063305 -6.868211955070 1.667682659674 + Position (Angstrom): -2.233099817118 -3.634501246275 0.882499658518 + Density of all electrons: 0.1121751047E+03 + Density of Alpha electrons: 0.5608755235E+02 + Density of Beta electrons: 0.5608755235E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5739613317E+01 + G(r) in X,Y,Z: 0.1899536923E+01 0.1872751996E+01 0.1967324398E+01 + Hamiltonian kinetic energy K(r): 0.6459122961E+05 + Potential energy density V(r): -0.6459696922E+05 + Energy density E(r) or H(r): -0.6459122961E+05 + Laplacian of electron density: -0.2583419600E+06 + Electron localization function (ELF): 0.9999994130E+00 + Localized orbital locator (LOL): 0.9992344258E+00 + Local information entropy: 0.3659264824E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121751047E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213923862E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3303337500E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2497432319E+04 + Wavefunction value for orbital 1 : 0.4009682497E-04 + Average local ionization energy (ALIE): 0.9440839927E+01 + Delta-g (under promolecular approximation): 0.4045443956E-01 + Delta-g (under Hirshfeld partition): 0.4966340235E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2459772650E+07 + ESP from electrons: -0.4498405438E+02 + Total ESP: 0.2459727666E+07 a.u. ( 0.6693259E+08 eV, 0.1543504E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2002686905E-10 0.3471001264E-10 0.2697175816E-11 + Norm of gradient is: 0.4016385463E-10 + + Components of Laplacian in x/y/z are: + -0.8611403009E+05 -0.8611415561E+05 -0.8611377428E+05 + Total: -0.2583419600E+06 + + Hessian matrix: + -0.8611403009E+05 0.7800699174E-01 -0.1410846792E-01 + 0.7800699174E-01 -0.8611415561E+05 0.5963352273E-01 + -0.1410846792E-01 0.5963352273E-01 -0.8611377428E+05 + Eigenvalues of Hessian: -0.8611420138E+05 -0.8611399345E+05 -0.8611376515E+05 + Eigenvectors(columns) of Hessian: + 0.4198910497E+00 -0.9075327933E+00 -0.8702611822E-02 + -0.8968527611E+00 -0.4163810938E+00 0.1492712620E+00 + 0.1390921684E+00 0.5487270545E-01 0.9887579860E+00 + Determinant of Hessian: -0.6385884896E+15 + Ellipticity of electron density: 0.000002 + eta index: -1.000005 + + ---------------- CP 156, Type (3,-3) ---------------- + Corresponding nucleus: 40(C ) + Position (Bohr): -4.810103020178 -4.227309956842 0.673501136056 + Position (Angstrom): -2.545396900374 -2.236996092584 0.356401452718 + Density of all electrons: 0.1121890039E+03 + Density of Alpha electrons: 0.5609450195E+02 + Density of Beta electrons: 0.5609450195E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5584198204E+01 + G(r) in X,Y,Z: 0.1746365570E+01 0.1783126779E+01 0.2054705855E+01 + Hamiltonian kinetic energy K(r): 0.6460186774E+05 + Potential energy density V(r): -0.6460745193E+05 + Energy density E(r) or H(r): -0.6460186774E+05 + Laplacian of electron density: -0.2583851342E+06 + Electron localization function (ELF): 0.9999994446E+00 + Localized orbital locator (LOL): 0.9992552940E+00 + Local information entropy: 0.3659214604E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121890039E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213800459E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1716251550E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3193291673E+04 + Wavefunction value for orbital 1 : 0.1119972787E-03 + Average local ionization energy (ALIE): 0.9503654939E+01 + Delta-g (under promolecular approximation): 0.4076153991E-01 + Delta-g (under Hirshfeld partition): 0.4881360861E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6094457164E+06 + ESP from electrons: -0.4880142280E+02 + Total ESP: 0.6093969150E+06 a.u. ( 0.1658253E+08 eV, 0.3824027E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3674993643E-10 -0.1040201258E-10 0.4554412403E-11 + Norm of gradient is: 0.3846429988E-10 + + Components of Laplacian in x/y/z are: + -0.8612882017E+05 -0.8612869085E+05 -0.8612762313E+05 + Total: -0.2583851342E+06 + + Hessian matrix: + -0.8612882017E+05 -0.1019850854E+01 -0.5488598384E+00 + -0.1019850854E+01 -0.8612869085E+05 -0.4058413453E+00 + -0.5488598384E+00 -0.4058413453E+00 -0.8612762313E+05 + Eigenvalues of Hessian: -0.8612997321E+05 -0.8612775150E+05 -0.8612740944E+05 + Eigenvectors(columns) of Hessian: + 0.7072270074E+00 0.6127003151E+00 -0.3527439353E+00 + 0.6502625894E+00 -0.7595499021E+00 -0.1557276737E-01 + 0.2774680610E+00 0.2183627031E+00 0.9355902976E+00 + Determinant of Hessian: -0.6389087062E+15 + Ellipticity of electron density: 0.000026 + eta index: -1.000030 + + ---------------- CP 157, Type (3,-3) ---------------- + Corresponding nucleus: 47(H ) + Position (Bohr): -3.185416243010 -2.072466309984 3.085757127462 + Position (Angstrom): -1.685649683041 -1.096701941608 1.632912350234 + Density of all electrons: 0.3540283019E+00 + Density of Alpha electrons: 0.1770141510E+00 + Density of Beta electrons: 0.1770141510E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3915151595E-01 + G(r) in X,Y,Z: 0.1113108225E-01 0.1192761188E-01 0.1609282183E-01 + Hamiltonian kinetic energy K(r): 0.2543307471E+01 + Potential energy density V(r): -0.2582458987E+01 + Energy density E(r) or H(r): -0.2543307471E+01 + Laplacian of electron density: -0.1001662382E+02 + Electron localization function (ELF): 0.9941085479E+00 + Localized orbital locator (LOL): 0.9285367971E+00 + Local information entropy: 0.8541291027E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3540283019E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2712689804E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9373760992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1628294060E+00 + Wavefunction value for orbital 1 : -0.8377642823E-05 + Average local ionization energy (ALIE): 0.5568146448E+00 + Delta-g (under promolecular approximation): 0.2481501076E+00 + Delta-g (under Hirshfeld partition): 0.4297599313E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5586043725E+02 + ESP from electrons: -0.4187851975E+02 + Total ESP: 0.1398191751E+02 a.u. ( 0.3804673E+03 eV, 0.8773793E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1118896642E-15 -0.2068657745E-15 -0.1720845688E-14 + Norm of gradient is: 0.1736842718E-14 + + Components of Laplacian in x/y/z are: + -0.3808188860E+01 -0.3755990808E+01 -0.2452444150E+01 + Total: -0.1001662382E+02 + + Hessian matrix: + -0.3808188860E+01 -0.5086602736E-01 -0.1814327424E+00 + -0.5086602736E-01 -0.3755990808E+01 0.3137564539E+00 + -0.1814327424E+00 0.3137564539E+00 -0.2452444150E+01 + Eigenvalues of Hessian: -0.3839575387E+01 -0.3820591648E+01 -0.2356456784E+01 + Eigenvectors(columns) of Hessian: + -0.7883808808E+00 -0.6016025863E+00 -0.1285687168E+00 + -0.6141451180E+00 0.7575045882E+00 0.2213878338E+00 + 0.3579610053E-01 -0.2534977851E+00 0.9666734258E+00 + Determinant of Hessian: -0.3456792416E+02 + Ellipticity of electron density: 0.004969 + eta index: -1.629385 + + ---------------- CP 158, Type (3,-3) ---------------- + Corresponding nucleus: 41(O ) + Position (Bohr): -2.941746439967 -2.437941342388 1.388012412423 + Position (Angstrom): -1.556705176286 -1.290102999910 0.734504537105 + Density of all electrons: 0.2783344369E+03 + Density of Alpha electrons: 0.1391672184E+03 + Density of Beta electrons: 0.1391672184E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5158781978E+02 + G(r) in X,Y,Z: 0.1767976591E+02 0.1807582414E+02 0.1583222973E+02 + Hamiltonian kinetic energy K(r): 0.2901013422E+06 + Potential energy density V(r): -0.2901529300E+06 + Energy density E(r) or H(r): -0.2901013422E+06 + Laplacian of electron density: -0.1160199017E+07 + Electron localization function (ELF): 0.9999977070E+00 + Localized orbital locator (LOL): 0.9984880299E+00 + Local information entropy: -0.8493773953E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2783344369E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923370587E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9686193443E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2271249913E+05 + Wavefunction value for orbital 1 : 0.2409210171E-03 + Average local ionization energy (ALIE): 0.1763097894E+02 + Delta-g (under promolecular approximation): 0.4758908402E-01 + Delta-g (under Hirshfeld partition): 0.7157262446E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5646090330E+06 + ESP from electrons: -0.6087423141E+02 + Total ESP: 0.5645481588E+06 a.u. ( 0.1536214E+08 eV, 0.3542596E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1931610427E-10 0.5008349291E-10 -0.3023092887E-10 + Norm of gradient is: 0.6160663281E-10 + + Components of Laplacian in x/y/z are: + -0.3867309625E+06 -0.3867294555E+06 -0.3867385995E+06 + Total: -0.1160199017E+07 + + Hessian matrix: + -0.3867309625E+06 -0.1022666040E+02 -0.1048610085E+01 + -0.1022666040E+02 -0.3867294555E+06 -0.7056840655E+01 + -0.1048610085E+01 -0.7056840655E+01 -0.3867385995E+06 + Eigenvalues of Hessian: -0.3867455177E+06 -0.3867346308E+06 -0.3867188691E+06 + Eigenvectors(columns) of Hessian: + 0.4597476081E+00 0.6402375701E+00 0.6154087997E+00 + 0.5859112545E+00 0.3020725410E+00 -0.7519708650E+00 + 0.6673380993E+00 -0.7062917484E+00 0.2362452697E+00 + Determinant of Hessian: -0.5784072333E+17 + Ellipticity of electron density: 0.000028 + eta index: -1.000069 + + ---------------- CP 159, Type (3,-1) ---------------- + Position (Bohr): 0.564098082635 0.115769403739 -1.020929253295 + Position (Angstrom): 0.298507850045 0.061262530179 -0.540252494788 + Density of all electrons: 0.1389450827E+02 + Density of Alpha electrons: 0.6947254137E+01 + Density of Beta electrons: 0.6947254137E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1828281533E+03 + G(r) in X,Y,Z: 0.7879745757E+02 0.6232378003E+02 0.4170691570E+02 + Hamiltonian kinetic energy K(r): 0.3062611754E+03 + Potential energy density V(r): -0.4890893287E+03 + Energy density E(r) or H(r): -0.3062611754E+03 + Laplacian of electron density: -0.4937320884E+03 + Electron localization function (ELF): 0.6139711797E+00 + Localized orbital locator (LOL): 0.5577456916E+00 + Local information entropy: 0.1504688250E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1389450827E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654293682E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8942608774E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3351992361E+02 + Wavefunction value for orbital 1 : 0.4098395740E-05 + Average local ionization energy (ALIE): 0.6229000002E+01 + Delta-g (under promolecular approximation): 0.1888275149E-02 + Delta-g (under Hirshfeld partition): 0.3882834158E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776701293E+03 + ESP from electrons: -0.7997671531E+02 + Total ESP: 0.9769341404E+02 a.u. ( 0.2658373E+04 eV, 0.6130359E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2842170943E-13 -0.1421085472E-13 0.8881784197E-14 + Norm of gradient is: 0.3299436390E-13 + + Components of Laplacian in x/y/z are: + -0.1939218284E+02 -0.1654632565E+03 -0.3088766490E+03 + Total: -0.4937320884E+03 + + Hessian matrix: + -0.1939218284E+02 -0.4284427875E+02 0.2870587287E+03 + -0.4284427875E+02 -0.1654632565E+03 -0.2328576092E+03 + 0.2870587287E+03 -0.2328576092E+03 -0.3088766490E+03 + Eigenvalues of Hessian: -0.5693361810E+03 -0.1533513975E+03 0.2289554901E+03 + Eigenvectors(columns) of Hessian: + -0.3917755355E+00 0.5736774601E+00 -0.7193094616E+00 + 0.4280148279E+00 0.8056981892E+00 0.4094554127E+00 + 0.8144416719E+00 -0.1474605019E+00 -0.5611952989E+00 + Determinant of Hessian: 0.1998976018E+08 + Ellipticity of electron density: 2.712625 + eta index: 2.486668 + + ---------------- CP 160, Type (3,+1) ---------------- + Position (Bohr): 0.348820060033 0.259132652825 -0.754260770161 + Position (Angstrom): 0.184587626475 0.137127094476 -0.399137610647 + Density of all electrons: 0.1498666843E+01 + Density of Alpha electrons: 0.7493334216E+00 + Density of Beta electrons: 0.7493334216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490958405E+03 + G(r) in X,Y,Z: 0.1529050037E+03 0.1225986710E+03 0.1735921658E+03 + Hamiltonian kinetic energy K(r): 0.6711987259E+02 + Potential energy density V(r): -0.5162157131E+03 + Energy density E(r) or H(r): -0.6711987259E+02 + Laplacian of electron density: 0.1527903872E+04 + Electron localization function (ELF): 0.1574252460E-03 + Localized orbital locator (LOL): 0.1239241092E-01 + Local information entropy: 0.2832168070E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1498666843E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5673280976E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3275018756E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1396778829E+03 + Wavefunction value for orbital 1 : -0.5148235336E-05 + Average local ionization energy (ALIE): 0.4724522899E+01 + Delta-g (under promolecular approximation): 0.1355178560E-02 + Delta-g (under Hirshfeld partition): 0.6682660790E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6023110315E+03 + ESP from electrons: -0.8255208333E+02 + Total ESP: 0.5197589481E+03 a.u. ( 0.1414336E+05 eV, 0.3261539E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 0.1154631946E-13 0.6128431096E-13 + Norm of gradient is: 0.6484310777E-13 + + Components of Laplacian in x/y/z are: + 0.3603109981E+03 0.1386109775E+03 0.1028981896E+04 + Total: 0.1527903872E+04 + + Hessian matrix: + 0.3603109981E+03 0.4268472567E+03 0.2786074084E+03 + 0.4268472567E+03 0.1386109775E+03 0.4117651000E+03 + 0.2786074084E+03 0.4117651000E+03 0.1028981896E+04 + Eigenvalues of Hessian: -0.2156835320E+03 0.3717861067E+03 0.1371801297E+04 + Eigenvectors(columns) of Hessian: + 0.5394851839E+00 0.7412513740E+00 0.3993771863E+00 + -0.8279503621E+00 0.3807419158E+00 0.4117448136E+00 + 0.1531467738E+00 -0.5527947124E+00 0.8191239659E+00 + Determinant of Hessian: -0.1100021953E+09 + Ellipticity of electron density: -1.580128 + eta index: 0.157227 + + ---------------- CP 161, Type (3,-1) ---------------- + Position (Bohr): 0.316160985815 0.252081600232 -0.614007156707 + Position (Angstrom): 0.167305188670 0.133395838131 -0.324918594661 + Density of all electrons: 0.1728281705E+01 + Density of Alpha electrons: 0.8641408524E+00 + Density of Beta electrons: 0.8641408524E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4323243172E+03 + G(r) in X,Y,Z: 0.1778348407E+03 0.1287386876E+03 0.1257507889E+03 + Hamiltonian kinetic energy K(r): 0.1148989054E+03 + Potential energy density V(r): -0.5472232226E+03 + Energy density E(r) or H(r): -0.1148989054E+03 + Laplacian of electron density: 0.1269701647E+04 + Electron localization function (ELF): 0.2731791902E-03 + Localized orbital locator (LOL): 0.1626158140E-01 + Local information entropy: 0.3176827981E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1728281705E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6428046421E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2676717518E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1374329536E+03 + Wavefunction value for orbital 1 : 0.2028670702E-06 + Average local ionization energy (ALIE): 0.4086108290E+01 + Delta-g (under promolecular approximation): 0.1204675867E-02 + Delta-g (under Hirshfeld partition): 0.7137740408E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6291559885E+03 + ESP from electrons: -0.8258988682E+02 + Total ESP: 0.5465661017E+03 a.u. ( 0.1487282E+05 eV, 0.3429757E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 -0.1065814104E-13 -0.1953992523E-13 + Norm of gradient is: 0.2396436394E-13 + + Components of Laplacian in x/y/z are: + 0.8883903616E+03 0.2085848783E+03 0.1727264071E+03 + Total: 0.1269701647E+04 + + Hessian matrix: + 0.8883903616E+03 0.7832501017E+03 -0.7641589124E+03 + 0.7832501017E+03 0.2085848783E+03 -0.5718340045E+03 + -0.7641589124E+03 -0.5718340045E+03 0.1727264071E+03 + Eigenvalues of Hessian: -0.3815189567E+03 -0.2704246953E+03 0.1921645299E+04 + Eigenvectors(columns) of Hessian: + -0.1632447983E-01 0.6863529573E+00 -0.7270853659E+00 + -0.6845510899E+00 -0.5377000280E+00 -0.4922077663E+00 + -0.7287820777E+00 0.4896920439E+00 0.4786213382E+00 + Determinant of Hessian: 0.1982602725E+09 + Ellipticity of electron density: 0.410814 + eta index: 0.198538 + + ---------------- CP 162, Type (3,-3) ---------------- + Corresponding nucleus: 42(H ) + Position (Bohr): -5.650148351868 -8.143863172973 1.099877964619 + Position (Angstrom): -2.989929746029 -4.309546799849 0.582030353651 + Density of all electrons: 0.3869902199E+00 + Density of Alpha electrons: 0.1934951100E+00 + Density of Beta electrons: 0.1934951100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8937501271E-02 + G(r) in X,Y,Z: 0.2538487809E-02 0.2895046997E-02 0.3503966466E-02 + Hamiltonian kinetic energy K(r): 0.3125147672E+01 + Potential energy density V(r): -0.3134085173E+01 + Energy density E(r) or H(r): -0.3125147672E+01 + Laplacian of electron density: -0.1246484068E+02 + Electron localization function (ELF): 0.9997701207E+00 + Localized orbital locator (LOL): 0.9850794284E+00 + Local information entropy: 0.9211708693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3869902199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2859824089E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1074954197E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9946275099E-01 + Wavefunction value for orbital 1 : 0.2438303133E-04 + Average local ionization energy (ALIE): 0.3866981863E+00 + Delta-g (under promolecular approximation): 0.1199092510E+00 + Delta-g (under Hirshfeld partition): 0.2357664855E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4880685573E+02 + ESP from electrons: -0.2921971632E+02 + Total ESP: 0.1958713941E+02 a.u. ( 0.5329932E+03 eV, 0.1229113E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 0.1249868264E-14 -0.1344410694E-15 + Norm of gradient is: 0.1257088765E-14 + + Components of Laplacian in x/y/z are: + -0.4056639094E+01 -0.4108203500E+01 -0.4299998090E+01 + Total: -0.1246484068E+02 + + Hessian matrix: + -0.4056639094E+01 0.2599812398E+00 0.1118534004E+00 + 0.2599812398E+00 -0.4108203500E+01 0.1006955887E+00 + 0.1118534004E+00 0.1006955887E+00 -0.4299998090E+01 + Eigenvalues of Hessian: -0.4343988440E+01 -0.4343062123E+01 -0.3777790120E+01 + Eigenvectors(columns) of Hessian: + 0.6660352368E+00 -0.2212931265E+00 0.7123386943E+00 + -0.4967393501E+00 0.5808327704E+00 0.6448901541E+00 + -0.5564594158E+00 -0.7833662266E+00 0.2769300880E+00 + Determinant of Hessian: -0.7127258800E+02 + Ellipticity of electron density: 0.000213 + eta index: -1.149876 + + ---------------- CP 163, Type (3,-3) ---------------- + Corresponding nucleus: 43(H ) + Position (Bohr): -4.118490632506 -6.863981758302 3.663527918137 + Position (Angstrom): -2.179411386040 -3.632262722547 1.938655485785 + Density of all electrons: 0.3807231026E+00 + Density of Alpha electrons: 0.1903615513E+00 + Density of Beta electrons: 0.1903615513E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9058069689E-02 + G(r) in X,Y,Z: 0.3427523008E-02 0.3319279798E-02 0.2311266883E-02 + Hamiltonian kinetic energy K(r): 0.3035495078E+01 + Potential energy density V(r): -0.3044553147E+01 + Energy density E(r) or H(r): -0.3035495078E+01 + Laplacian of electron density: -0.1210574803E+02 + Electron localization function (ELF): 0.9997506821E+00 + Localized orbital locator (LOL): 0.9844706085E+00 + Local information entropy: 0.9085051659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3807231026E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844345158E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3990837334E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1094302790E+00 + Wavefunction value for orbital 1 : 0.6910851776E-05 + Average local ionization energy (ALIE): 0.3744896638E+00 + Delta-g (under promolecular approximation): 0.1199835379E+00 + Delta-g (under Hirshfeld partition): 0.2376469259E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5127523411E+02 + ESP from electrons: -0.3249303544E+02 + Total ESP: 0.1878219866E+02 a.u. ( 0.5110896E+03 eV, 0.1178602E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021752127E-14 0.1718894124E-14 -0.2758210327E-15 + Norm of gradient is: 0.2018576643E-14 + + Components of Laplacian in x/y/z are: + -0.4232244780E+01 -0.4233051377E+01 -0.3640451874E+01 + Total: -0.1210574803E+02 + + Hessian matrix: + -0.4232244780E+01 0.2634846931E-03 0.3023391353E-01 + 0.2634846931E-03 -0.4233051377E+01 -0.3161336085E-02 + 0.3023391353E-01 -0.3161336085E-02 -0.3640451874E+01 + Eigenvalues of Hessian: -0.4233982075E+01 -0.4232871317E+01 -0.3638894640E+01 + Eigenvectors(columns) of Hessian: + 0.9058600721E+00 -0.4205094459E+00 0.5088551480E-01 + -0.4208044853E+00 -0.9071359262E+00 -0.5291177376E-02 + -0.4838506866E-01 0.1661978654E-01 0.9986904765E+00 + Determinant of Hessian: -0.6521591050E+02 + Ellipticity of electron density: 0.000262 + eta index: -1.163535 + + ---------------- CP 164, Type (3,-3) ---------------- + Corresponding nucleus: 44(H ) + Position (Bohr): -2.467115550838 -7.488850237860 0.930533924457 + Position (Angstrom): -1.305541326168 -3.962928881741 0.492417346795 + Density of all electrons: 0.3902103146E+00 + Density of Alpha electrons: 0.1951051573E+00 + Density of Beta electrons: 0.1951051573E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9157003988E-02 + G(r) in X,Y,Z: 0.2375113538E-02 0.3353358184E-02 0.3428532266E-02 + Hamiltonian kinetic energy K(r): 0.3156906960E+01 + Potential energy density V(r): -0.3166063964E+01 + Energy density E(r) or H(r): -0.3156906960E+01 + Laplacian of electron density: -0.1259099982E+02 + Electron localization function (ELF): 0.9997652783E+00 + Localized orbital locator (LOL): 0.9849250200E+00 + Local information entropy: 0.9276642693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3902103146E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2864585539E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681786975E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1261996041E+00 + Wavefunction value for orbital 1 : -0.7584535729E-05 + Average local ionization energy (ALIE): 0.3837830470E+00 + Delta-g (under promolecular approximation): 0.1196050337E+00 + Delta-g (under Hirshfeld partition): 0.2356532113E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5446481446E+02 + ESP from electrons: -0.3391165776E+02 + Total ESP: 0.2055315671E+02 a.u. ( 0.5592798E+03 eV, 0.1289731E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3556183126E-15 -0.3469446952E-16 -0.2949029909E-16 + Norm of gradient is: 0.3585216426E-15 + + Components of Laplacian in x/y/z are: + -0.3952446128E+01 -0.4328497890E+01 -0.4310055807E+01 + Total: -0.1259099982E+02 + + Hessian matrix: + -0.3952446128E+01 -0.1548932023E+00 -0.1791577785E+00 + -0.1548932023E+00 -0.4328497890E+01 0.6439759228E-01 + -0.1791577785E+00 0.6439759228E-01 -0.4310055807E+01 + Eigenvalues of Hessian: -0.4384423636E+01 -0.4384056123E+01 -0.3822520065E+01 + Eigenvectors(columns) of Hessian: + 0.2413245412E+00 -0.4160535073E+00 -0.8767336796E+00 + -0.3663766659E+00 -0.8756372212E+00 0.3146865036E+00 + 0.8986270664E+00 -0.2452731863E+00 0.3637450475E+00 + Determinant of Hessian: -0.7347479607E+02 + Ellipticity of electron density: 0.000084 + eta index: -1.146998 + + ---------------- CP 165, Type (3,-3) ---------------- + Corresponding nucleus: 45(H ) + Position (Bohr): -6.625742660631 -3.630760618981 1.333006210846 + Position (Angstrom): -3.506192021314 -1.921315777809 0.705396508772 + Density of all electrons: 0.3939643426E+00 + Density of Alpha electrons: 0.1969821713E+00 + Density of Beta electrons: 0.1969821713E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7936042152E-02 + G(r) in X,Y,Z: 0.2233064682E-02 0.2604916673E-02 0.3098060797E-02 + Hamiltonian kinetic energy K(r): 0.3212406487E+01 + Potential energy density V(r): -0.3220342530E+01 + Energy density E(r) or H(r): -0.3212406487E+01 + Laplacian of electron density: -0.1281788178E+02 + Electron localization function (ELF): 0.9998291688E+00 + Localized orbital locator (LOL): 0.9871133253E+00 + Local information entropy: 0.9352222094E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939643426E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848653456E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5676949267E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1329526594E+00 + Wavefunction value for orbital 1 : -0.3815596107E-04 + Average local ionization energy (ALIE): 0.3843203082E+00 + Delta-g (under promolecular approximation): 0.1141109346E+00 + Delta-g (under Hirshfeld partition): 0.2288811076E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5388461272E+02 + ESP from electrons: -0.3328619432E+02 + Total ESP: 0.2059841840E+02 a.u. ( 0.5605115E+03 eV, 0.1292571E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1419003803E-14 -0.7632783294E-16 -0.2411265632E-15 + Norm of gradient is: 0.1441367320E-14 + + Components of Laplacian in x/y/z are: + -0.3990816812E+01 -0.4420848915E+01 -0.4406216054E+01 + Total: -0.1281788178E+02 + + Hessian matrix: + -0.3990816812E+01 -0.1530282089E+00 -0.1667038697E+00 + -0.1530282089E+00 -0.4420848915E+01 0.5018098463E-01 + -0.1667038697E+00 0.5018098463E-01 -0.4406216054E+01 + Eigenvalues of Hessian: -0.4470909231E+01 -0.4463064444E+01 -0.3883908106E+01 + Eigenvectors(columns) of Hessian: + 0.3955357564E+00 0.1613263864E+00 0.9041710361E+00 + 0.8424919568E+00 -0.4557429078E+00 -0.2872380629E+00 + 0.3657304584E+00 0.8753697499E+00 -0.3161787987E+00 + Determinant of Hessian: -0.7749933154E+02 + Ellipticity of electron density: 0.001758 + eta index: -1.151137 + + ---------------- CP 166, Type (3,-3) ---------------- + Corresponding nucleus: 46(H ) + Position (Bohr): -4.828751062859 -4.235853262306 -1.337165987645 + Position (Angstrom): -2.555265019589 -2.241517015141 -0.707597767856 + Density of all electrons: 0.3925273345E+00 + Density of Alpha electrons: 0.1962636672E+00 + Density of Beta electrons: 0.1962636672E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7816972612E-02 + G(r) in X,Y,Z: 0.2705038622E-02 0.2772577392E-02 0.2339356598E-02 + Hamiltonian kinetic energy K(r): 0.3176429619E+01 + Potential energy density V(r): -0.3184246592E+01 + Energy density E(r) or H(r): -0.3176429619E+01 + Laplacian of electron density: -0.1267445059E+02 + Electron localization function (ELF): 0.9998322183E+00 + Localized orbital locator (LOL): 0.9872276502E+00 + Local information entropy: 0.9323306359E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3925273345E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844731166E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1773268635E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1537256391E+00 + Wavefunction value for orbital 1 : 0.2741430712E-04 + Average local ionization energy (ALIE): 0.3822972502E+00 + Delta-g (under promolecular approximation): 0.1168656154E+00 + Delta-g (under Hirshfeld partition): 0.2365673299E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5638190935E+02 + ESP from electrons: -0.3590251152E+02 + Total ESP: 0.2047939783E+02 a.u. ( 0.5572728E+03 eV, 0.1285103E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1235990477E-15 -0.4753142324E-15 0.2081668171E-16 + Norm of gradient is: 0.4915624867E-15 + + Components of Laplacian in x/y/z are: + -0.4427976969E+01 -0.4427681439E+01 -0.3818792179E+01 + Total: -0.1267445059E+02 + + Hessian matrix: + -0.4427976969E+01 -0.3739127289E-02 0.5479130800E-02 + -0.3739127289E-02 -0.4427681439E+01 0.1269339273E-02 + 0.5479130800E-02 0.1269339273E-02 -0.3818792179E+01 + Eigenvalues of Hessian: -0.4431609383E+01 -0.4424100809E+01 -0.3818740395E+01 + Eigenvectors(columns) of Hessian: + -0.7230030790E+00 -0.6907864334E+00 0.8980601464E-02 + -0.6907996919E+00 0.7230433374E+00 0.2029270109E-02 + 0.7895156315E-02 0.4736628187E-02 0.9999576145E+00 + Determinant of Hessian: -0.7486979135E+02 + Ellipticity of electron density: 0.001697 + eta index: -1.160490 + + ---------------- CP 167, Type (3,-1) ---------------- + Position (Bohr): 0.224459902644 -0.066562477232 -0.500403302000 + Position (Angstrom): 0.118779065241 -0.035223346052 -0.264802023679 + Density of all electrons: 0.1398702843E+02 + Density of Alpha electrons: 0.6993514217E+01 + Density of Beta electrons: 0.6993514217E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1915336480E+03 + G(r) in X,Y,Z: 0.8598062424E+02 0.3822427012E+02 0.6732875368E+02 + Hamiltonian kinetic energy K(r): 0.3103897346E+03 + Potential energy density V(r): -0.5019233826E+03 + Energy density E(r) or H(r): -0.3103897346E+03 + Laplacian of electron density: -0.4754243463E+03 + Electron localization function (ELF): 0.5970346477E+00 + Localized orbital locator (LOL): 0.5489829731E+00 + Local information entropy: 0.1511344289E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1398702843E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655748586E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1560267740E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6848062408E+02 + Wavefunction value for orbital 1 : 0.1667574295E-04 + Average local ionization energy (ALIE): 0.6167134180E+01 + Delta-g (under promolecular approximation): 0.1413183951E-02 + Delta-g (under Hirshfeld partition): 0.2989406634E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777742052E+03 + ESP from electrons: -0.8003196228E+02 + Total ESP: 0.9774224289E+02 a.u. ( 0.2659702E+04 eV, 0.6133423E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5329070518E-14 -0.7105427358E-14 -0.6217248938E-14 + Norm of gradient is: 0.1084159928E-13 + + Components of Laplacian in x/y/z are: + -0.3042233907E+01 -0.3361378264E+03 -0.1362442861E+03 + Total: -0.4754243463E+03 + + Hessian matrix: + -0.3042233907E+01 -0.2919314818E+03 -0.8228629935E+02 + -0.2919314818E+03 -0.3361378264E+03 0.2279205239E+03 + -0.8228629935E+02 0.2279205239E+03 -0.1362442861E+03 + Eigenvalues of Hessian: -0.5686246805E+03 -0.1676062770E+03 0.2608066111E+03 + Eigenvectors(columns) of Hessian: + 0.3821501296E+00 -0.5771793557E+00 -0.7216822499E+00 + 0.8454956912E+00 -0.9680475619E-01 0.5251341498E+00 + -0.3729588645E+00 -0.8108593161E+00 0.4510087082E+00 + Determinant of Hessian: 0.2485619120E+08 + Ellipticity of electron density: 2.392622 + eta index: 2.180254 + + ---------------- CP 168, Type (3,-1) ---------------- + Position (Bohr): 0.225168910856 0.130039348793 -0.297888669201 + Position (Angstrom): 0.119154256229 0.068813859902 -0.157635895128 + Density of all electrons: 0.1395266277E+02 + Density of Alpha electrons: 0.6976331383E+01 + Density of Beta electrons: 0.6976331383E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1896451783E+03 + G(r) in X,Y,Z: 0.8360943734E+02 0.6600059567E+02 0.4003514527E+02 + Hamiltonian kinetic energy K(r): 0.3091870525E+03 + Potential energy density V(r): -0.4988322308E+03 + Energy density E(r) or H(r): -0.3091870525E+03 + Laplacian of electron density: -0.4781674969E+03 + Electron localization function (ELF): 0.5998264200E+00 + Localized orbital locator (LOL): 0.5504207914E+00 + Local information entropy: 0.1508874567E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1395266277E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655073567E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5385592071E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9623271339E+02 + Wavefunction value for orbital 1 : 0.2342504937E-04 + Average local ionization energy (ALIE): 0.6182654688E+01 + Delta-g (under promolecular approximation): 0.1516310070E-02 + Delta-g (under Hirshfeld partition): 0.3135075416E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777773480E+03 + ESP from electrons: -0.8007141669E+02 + Total ESP: 0.9770593134E+02 a.u. ( 0.2658714E+04 eV, 0.6131145E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1065814104E-13 0.2664535259E-14 0.1065814104E-13 + Norm of gradient is: 0.1530658972E-13 + + Components of Laplacian in x/y/z are: + -0.8223209855E+01 -0.1463457972E+03 -0.3235984899E+03 + Total: -0.4781674969E+03 + + Hessian matrix: + -0.8223209855E+01 0.7781050815E+02 0.2913741021E+03 + 0.7781050815E+02 -0.1463457972E+03 0.2347052862E+03 + 0.2913741021E+03 0.2347052862E+03 -0.3235984899E+03 + Eigenvalues of Hessian: -0.5673459292E+03 -0.1703790655E+03 0.2595574978E+03 + Eigenvectors(columns) of Hessian: + 0.3805261948E+00 0.5868060620E+00 -0.7147436329E+00 + 0.3956555906E+00 -0.8018842003E+00 -0.4477034543E+00 + -0.8358567274E+00 -0.1124294223E+00 -0.5373110424E+00 + Determinant of Hessian: 0.2508983203E+08 + Ellipticity of electron density: 2.329904 + eta index: 2.185820 + + ---------------- CP 169, Type (3,-1) ---------------- + Position (Bohr): 0.562641751663 0.661833737238 -0.476378951474 + Position (Angstrom): 0.297737192882 0.350227331153 -0.252088884874 + Density of all electrons: 0.1379759410E+02 + Density of Alpha electrons: 0.6898797048E+01 + Density of Beta electrons: 0.6898797048E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1848356608E+03 + G(r) in X,Y,Z: 0.8042182810E+02 0.4157643862E+02 0.6283739408E+02 + Hamiltonian kinetic energy K(r): 0.3024086387E+03 + Potential energy density V(r): -0.4872442995E+03 + Energy density E(r) or H(r): -0.3024086387E+03 + Laplacian of electron density: -0.4702919118E+03 + Electron localization function (ELF): 0.6032112866E+00 + Localized orbital locator (LOL): 0.5521674230E+00 + Local information entropy: 0.1497692160E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1379759410E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652605982E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6392934260E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3777518689E+02 + Wavefunction value for orbital 1 : 0.3339797859E-05 + Average local ionization energy (ALIE): 0.6267747327E+01 + Delta-g (under promolecular approximation): 0.2209182923E-02 + Delta-g (under Hirshfeld partition): 0.4330837988E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776848289E+03 + ESP from electrons: -0.8010717877E+02 + Total ESP: 0.9757765014E+02 a.u. ( 0.2655223E+04 eV, 0.6123095E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.1421085472E-13 0.8215650382E-14 + Norm of gradient is: 0.1788665427E-13 + + Components of Laplacian in x/y/z are: + -0.6352421601E+01 -0.3070249614E+03 -0.1569145288E+03 + Total: -0.4702919118E+03 + + Hessian matrix: + -0.6352421601E+01 -0.2892413309E+03 0.4306054285E+02 + -0.2892413309E+03 -0.3070249614E+03 -0.2351315162E+03 + 0.4306054285E+02 -0.2351315162E+03 -0.1569145288E+03 + Eigenvalues of Hessian: -0.5674608308E+03 -0.1435057942E+03 0.2406747133E+03 + Eigenvectors(columns) of Hessian: + 0.3882098277E+00 0.5709474814E+00 0.7234031401E+00 + 0.8166717518E+00 0.1505835687E+00 -0.5571102571E+00 + 0.4270133246E+00 -0.8070585866E+00 0.4078186586E+00 + Determinant of Hessian: 0.1959908468E+08 + Ellipticity of electron density: 2.954271 + eta index: 2.357792 + + ---------------- CP 170, Type (3,-3) ---------------- + Corresponding nucleus: 48(N ) + Position (Bohr): -1.286332428766 -2.222899246566 -3.995845016722 + Position (Angstrom): -0.680697806949 -1.176307623416 -2.114510121150 + Density of all electrons: 0.1834471755E+03 + Density of Alpha electrons: 0.9172358774E+02 + Density of Beta electrons: 0.9172358774E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1845421804E+02 + G(r) in X,Y,Z: 0.6278924863E+01 0.6275265894E+01 0.5900027280E+01 + Hamiltonian kinetic energy K(r): 0.1453087037E+06 + Potential energy density V(r): -0.1453271579E+06 + Energy density E(r) or H(r): -0.1453087037E+06 + Laplacian of electron density: -0.5811609980E+06 + Electron localization function (ELF): 0.9999988223E+00 + Localized orbital locator (LOL): 0.9989159791E+00 + Local information entropy: 0.2714979060E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1834471755E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931064387E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4308847927E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9736233262E+04 + Wavefunction value for orbital 1 : 0.1341840483E-04 + Average local ionization energy (ALIE): 0.1318751713E+02 + Delta-g (under promolecular approximation): 0.7900391061E-01 + Delta-g (under Hirshfeld partition): 0.9893549505E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2883501074E+06 + ESP from electrons: -0.5723653649E+02 + Total ESP: 0.2882928709E+06 a.u. ( 0.7844848E+07 eV, 0.1809067E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1779248970E-10 -0.1958144757E-10 -0.2924682718E-10 + Norm of gradient is: 0.3943834022E-10 + + Components of Laplacian in x/y/z are: + -0.1937197080E+06 -0.1937198173E+06 -0.1937214727E+06 + Total: -0.5811609980E+06 + + Hessian matrix: + -0.1937197080E+06 0.2775266197E+00 0.1359027372E+00 + 0.2775266197E+00 -0.1937198173E+06 -0.2185660867E+01 + 0.1359027372E+00 -0.2185660867E+01 -0.1937214727E+06 + Eigenvalues of Hessian: -0.1937230042E+06 -0.1937197022E+06 -0.1937182916E+06 + Eigenvectors(columns) of Hessian: + 0.8161847583E-01 0.9908758450E+00 -0.1072542968E+00 + -0.5685239294E+00 -0.4210100135E-01 -0.8215887337E+00 + -0.8186079441E+00 0.1280334545E+00 0.5599004094E+00 + Determinant of Hessian: -0.7269852819E+16 + Ellipticity of electron density: 0.000017 + eta index: -1.000024 + + ---------------- CP 171, Type (3,-1) ---------------- + Position (Bohr): 0.219068147057 0.661056342030 -0.477446310896 + Position (Angstrom): 0.115925871057 0.349815951325 -0.252653707156 + Density of all electrons: 0.1384172372E+02 + Density of Alpha electrons: 0.6920861862E+01 + Density of Beta electrons: 0.6920861862E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1865064468E+03 + G(r) in X,Y,Z: 0.8078098278E+02 0.4202105015E+02 0.6370441389E+02 + Hamiltonian kinetic energy K(r): 0.3043716034E+03 + Potential energy density V(r): -0.4908780503E+03 + Energy density E(r) or H(r): -0.3043716034E+03 + Laplacian of electron density: -0.4714606265E+03 + Electron localization function (ELF): 0.6014499849E+00 + Localized orbital locator (LOL): 0.5512581034E+00 + Local information entropy: 0.1500880860E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1384172372E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1653059380E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8396845196E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4443331054E+02 + Wavefunction value for orbital 1 : 0.7309984803E-06 + Average local ionization energy (ALIE): 0.6245797983E+01 + Delta-g (under promolecular approximation): 0.2129114833E-02 + Delta-g (under Hirshfeld partition): 0.4201495292E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776637850E+03 + ESP from electrons: -0.8006087514E+02 + Total ESP: 0.9760290983E+02 a.u. ( 0.2655910E+04 eV, 0.6124680E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 0.1421085472E-13 0.2842170943E-13 + Norm of gradient is: 0.3480934286E-13 + + Components of Laplacian in x/y/z are: + -0.8926004064E+01 -0.3062795977E+03 -0.1562550247E+03 + Total: -0.4714606265E+03 + + Hessian matrix: + -0.8926004064E+01 0.2891084572E+03 -0.3744812889E+02 + 0.2891084572E+03 -0.3062795977E+03 -0.2320713517E+03 + -0.3744812889E+02 -0.2320713517E+03 -0.1562550247E+03 + Eigenvalues of Hessian: -0.5668963705E+03 -0.1394496493E+03 0.2348853934E+03 + Eigenvectors(columns) of Hessian: + -0.3938540272E+00 -0.5648607594E+00 0.7251284905E+00 + 0.8151446644E+00 0.1499098685E+00 0.5595231966E+00 + 0.4247566144E+00 -0.8114550843E+00 -0.4014006287E+00 + Determinant of Hessian: 0.1856851246E+08 + Ellipticity of electron density: 3.065241 + eta index: 2.413502 + + ---------------- CP 172, Type (3,-1) ---------------- + Position (Bohr): 0.311815232426 0.257624258656 -0.713457003040 + Position (Angstrom): 0.165005515012 0.136328886657 -0.377545186968 + Density of all electrons: 0.1693193468E+01 + Density of Alpha electrons: 0.8465967339E+00 + Density of Beta electrons: 0.8465967339E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4302399858E+03 + G(r) in X,Y,Z: 0.1833683405E+03 0.1220186712E+03 0.1248529740E+03 + Hamiltonian kinetic energy K(r): 0.1095968517E+03 + Potential energy density V(r): -0.5398368375E+03 + Energy density E(r) or H(r): -0.1095968517E+03 + Laplacian of electron density: 0.1282572536E+04 + Electron localization function (ELF): 0.2576077972E-03 + Localized orbital locator (LOL): 0.1579862983E-01 + Local information entropy: 0.3124913997E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693193468E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6368483253E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1695894763E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1244477985E+03 + Wavefunction value for orbital 1 : -0.9640651184E-05 + Average local ionization energy (ALIE): 0.4172047833E+01 + Delta-g (under promolecular approximation): 0.1283978047E-02 + Delta-g (under Hirshfeld partition): 0.7148747201E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6271230932E+03 + ESP from electrons: -0.8256171904E+02 + Total ESP: 0.5445613742E+03 a.u. ( 0.1481827E+05 eV, 0.3417177E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3375077995E-13 -0.1509903313E-13 -0.3375077995E-13 + Norm of gradient is: 0.5006207243E-13 + + Components of Laplacian in x/y/z are: + 0.9968208483E+03 0.1209485376E+03 0.1648031502E+03 + Total: 0.1282572536E+04 + + Hessian matrix: + 0.9968208483E+03 0.7091286448E+03 0.7758294373E+03 + 0.7091286448E+03 0.1209485376E+03 0.4908146379E+03 + 0.7758294373E+03 0.4908146379E+03 0.1648031502E+03 + Eigenvalues of Hessian: -0.3509081199E+03 -0.2485112654E+03 0.1881991921E+04 + Eigenvectors(columns) of Hessian: + 0.1033629455E+00 0.6358283822E+00 -0.7648780098E+00 + 0.6382068993E+00 -0.6322194700E+00 -0.4393068353E+00 + -0.7628945243E+00 -0.4427423745E+00 -0.4711381269E+00 + Determinant of Hessian: 0.1641183920E+09 + Ellipticity of electron density: 0.412041 + eta index: 0.186456 + + ---------------- CP 173, Type (3,-3) ---------------- + Corresponding nucleus: 49(N ) + Position (Bohr): -1.072987021410 -3.512244271413 -5.759128123289 + Position (Angstrom): -0.567800279325 -1.858599627557 -3.047599357515 + Density of all electrons: 0.1831418343E+03 + Density of Alpha electrons: 0.9157091714E+02 + Density of Beta electrons: 0.9157091714E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1934364058E+02 + G(r) in X,Y,Z: 0.6355900121E+01 0.6464867850E+01 0.6522872613E+01 + Hamiltonian kinetic energy K(r): 0.1450210723E+06 + Potential energy density V(r): -0.1450404159E+06 + Energy density E(r) or H(r): -0.1450210723E+06 + Laplacian of electron density: -0.5800069145E+06 + Electron localization function (ELF): 0.9999986989E+00 + Localized orbital locator (LOL): 0.9988606375E+00 + Local information entropy: 0.2721513950E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831418343E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931804323E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1746902658E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6757336152E+04 + Wavefunction value for orbital 1 : -0.1050149075E-04 + Average local ionization energy (ALIE): 0.1333834851E+02 + Delta-g (under promolecular approximation): 0.7935355275E-01 + Delta-g (under Hirshfeld partition): 0.9920119983E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4579339859E+07 + ESP from electrons: -0.5330738999E+02 + Total ESP: 0.4579286552E+07 a.u. ( 0.1246087E+09 eV, 0.2873548E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1111688519E-10 -0.4775624340E-11 0.5165473604E-10 + Norm of gradient is: 0.5305283668E-10 + + Components of Laplacian in x/y/z are: + -0.1933352568E+06 -0.1933356016E+06 -0.1933360561E+06 + Total: -0.5800069145E+06 + + Hessian matrix: + -0.1933352568E+06 0.1253997778E+00 0.1831165573E+00 + 0.1253997778E+00 -0.1933356016E+06 -0.7221014291E+00 + 0.1831165573E+00 -0.7221014291E+00 -0.1933360561E+06 + Eigenvalues of Hessian: -0.1933366219E+06 -0.1933352211E+06 -0.1933350715E+06 + Eigenvectors(columns) of Hessian: + -0.1603857510E+00 0.9859279591E+00 -0.4714308373E-01 + 0.5832636692E+00 0.1331967087E+00 0.8012877941E+00 + 0.7962913431E+00 0.1010182966E+00 -0.5964188132E+00 + Determinant of Hessian: -0.7226628822E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000008 + + ---------------- CP 174, Type (3,-3) ---------------- + Corresponding nucleus: 50(N ) + Position (Bohr): -0.938250260358 -4.799131588860 -7.485938401666 + Position (Angstrom): -0.496500655905 -2.539591068950 -3.961388004385 + Density of all electrons: 0.1840133611E+03 + Density of Alpha electrons: 0.9200668053E+02 + Density of Beta electrons: 0.9200668053E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1770235444E+02 + G(r) in X,Y,Z: 0.5766832228E+01 0.6005947947E+01 0.5929574264E+01 + Hamiltonian kinetic energy K(r): 0.1458193480E+06 + Potential energy density V(r): -0.1458370503E+06 + Energy density E(r) or H(r): -0.1458193480E+06 + Laplacian of electron density: -0.5832065824E+06 + Electron localization function (ELF): 0.9999989274E+00 + Localized orbital locator (LOL): 0.9989654203E+00 + Local information entropy: 0.2702812891E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840133611E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930957653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6838480059E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5190389151E+04 + Wavefunction value for orbital 1 : -0.6058188700E-05 + Average local ionization energy (ALIE): 0.1316358095E+02 + Delta-g (under promolecular approximation): 0.8607760421E-01 + Delta-g (under Hirshfeld partition): 0.1072328476E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2471046745E+06 + ESP from electrons: -0.4761072298E+02 + Total ESP: 0.2470570638E+06 a.u. ( 0.6722765E+07 eV, 0.1550308E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4732325642E-11 0.5994738039E-10 0.7305098193E-10 + Norm of gradient is: 0.9461780637E-10 + + Components of Laplacian in x/y/z are: + -0.1944027449E+06 -0.1944017632E+06 -0.1944020744E+06 + Total: -0.5832065824E+06 + + Hessian matrix: + -0.1944027449E+06 0.7376684737E-01 -0.2463423432E+00 + 0.7376684737E-01 -0.1944017632E+06 -0.6788120400E+00 + -0.2463423432E+00 -0.6788120400E+00 -0.1944020744E+06 + Eigenvalues of Hessian: -0.1944028600E+06 -0.1944025291E+06 -0.1944011933E+06 + Eigenvectors(columns) of Hessian: + -0.8526055836E+00 -0.5045029443E+00 0.1361634975E+00 + -0.2323280876E+00 0.5993758943E+00 0.7660105724E+00 + -0.4680677072E+00 0.6214702862E+00 -0.6282414384E+00 + Determinant of Hessian: -0.7346889146E+16 + Ellipticity of electron density: 0.000002 + eta index: -1.000009 + + ---------------- CP 175, Type (3,-3) ---------------- + Corresponding nucleus: 51(N ) + Position (Bohr): -1.578672799493 3.330854865566 -3.411697848508 + Position (Angstrom): -0.835397668964 1.762612487683 -1.805392751917 + Density of all electrons: 0.1838811347E+03 + Density of Alpha electrons: 0.9194056736E+02 + Density of Beta electrons: 0.9194056736E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802508232E+02 + G(r) in X,Y,Z: 0.6434988022E+01 0.5653877063E+01 0.5936217230E+01 + Hamiltonian kinetic energy K(r): 0.1457055759E+06 + Potential energy density V(r): -0.1457236010E+06 + Energy density E(r) or H(r): -0.1457055759E+06 + Laplacian of electron density: -0.5827502032E+06 + Electron localization function (ELF): 0.9999988853E+00 + Localized orbital locator (LOL): 0.9989453175E+00 + Local information entropy: 0.2705659820E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1838811347E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930981685E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1548460432E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9233029142E+04 + Wavefunction value for orbital 1 : 0.1584995897E-04 + Average local ionization energy (ALIE): 0.1321453742E+02 + Delta-g (under promolecular approximation): 0.8087321132E-01 + Delta-g (under Hirshfeld partition): 0.1022736601E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2533536885E+06 + ESP from electrons: -0.5626286821E+02 + Total ESP: 0.2532974256E+06 a.u. ( 0.6892573E+07 eV, 0.1589467E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1301148078E-10 0.1460520593E-10 -0.3636579926E-10 + Norm of gradient is: 0.4129263891E-10 + + Components of Laplacian in x/y/z are: + -0.1942482891E+06 -0.1942516082E+06 -0.1942503059E+06 + Total: -0.5827502032E+06 + + Hessian matrix: + -0.1942482891E+06 -0.1804830856E-01 -0.3110773373E+00 + -0.1804830856E-01 -0.1942516082E+06 -0.9962929027E-02 + -0.3110773373E+00 -0.9962929027E-02 -0.1942503059E+06 + Eigenvalues of Hessian: -0.1942516084E+06 -0.1942503527E+06 -0.1942482421E+06 + Eigenvectors(columns) of Hessian: + 0.6294835356E-02 0.1489685373E+00 0.9888219000E+00 + 0.9999383026E+00 -0.9988139558E-02 -0.4860863661E-02 + 0.9152375385E-02 0.9887914906E+00 -0.1490222201E+00 + Determinant of Hessian: -0.7329655057E+16 + Ellipticity of electron density: 0.000006 + eta index: -1.000017 + + ---------------- CP 176, Type (3,-3) ---------------- + Corresponding nucleus: 52(N ) + Position (Bohr): -1.368161265770 5.307862734802 -2.494626810937 + Position (Angstrom): -0.723999762686 2.808799997859 -1.320099658056 + Density of all electrons: 0.1831161048E+03 + Density of Alpha electrons: 0.9155805242E+02 + Density of Beta electrons: 0.9155805242E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1948259000E+02 + G(r) in X,Y,Z: 0.6337121232E+01 0.6574416022E+01 0.6571052748E+01 + Hamiltonian kinetic energy K(r): 0.1449998550E+06 + Potential energy density V(r): -0.1450193376E+06 + Energy density E(r) or H(r): -0.1449998550E+06 + Laplacian of electron density: -0.5799214897E+06 + Electron localization function (ELF): 0.9999986795E+00 + Localized orbital locator (LOL): 0.9988521942E+00 + Local information entropy: 0.2722063767E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831161048E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931821298E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3278064363E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7662931271E+04 + Wavefunction value for orbital 1 : 0.2334055477E-04 + Average local ionization energy (ALIE): 0.1338311063E+02 + Delta-g (under promolecular approximation): 0.8212424721E-01 + Delta-g (under Hirshfeld partition): 0.1066470478E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8738312182E+07 + ESP from electrons: -0.5546532319E+02 + Total ESP: 0.8738256716E+07 a.u. ( 0.2377801E+09 eV, 0.5483343E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1849959075E-10 0.8110601080E-10 -0.2906969110E-10 + Norm of gradient is: 0.8812188596E-10 + + Components of Laplacian in x/y/z are: + -0.1933070196E+06 -0.1933079411E+06 -0.1933065289E+06 + Total: -0.5799214897E+06 + + Hessian matrix: + -0.1933070196E+06 -0.2718674062E+00 0.1751871514E+00 + -0.2718674062E+00 -0.1933079411E+06 -0.9649131427E+00 + 0.1751871514E+00 -0.9649131427E+00 -0.1933065289E+06 + Eigenvalues of Hessian: -0.1933084497E+06 -0.1933070753E+06 -0.1933059647E+06 + Eigenvectors(columns) of Hessian: + -0.1159443566E+00 -0.9590772681E+00 0.2583170531E+00 + -0.8917610543E+00 -0.1401289479E-01 -0.4522895763E+00 + -0.4374004210E+00 0.2827975116E+00 0.8536430397E+00 + Determinant of Hessian: -0.7223436225E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000013 + + ---------------- CP 177, Type (3,-3) ---------------- + Corresponding nucleus: 53(N ) + Position (Bohr): -1.157836521880 7.265781020384 -1.554497084918 + Position (Angstrom): -0.612700701330 3.844885735399 -0.822604431754 + Density of all electrons: 0.1841038962E+03 + Density of Alpha electrons: 0.9205194810E+02 + Density of Beta electrons: 0.9205194810E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1769285995E+02 + G(r) in X,Y,Z: 0.6383788538E+01 0.5876096241E+01 0.5432975167E+01 + Hamiltonian kinetic energy K(r): 0.1459062169E+06 + Potential energy density V(r): -0.1459239097E+06 + Energy density E(r) or H(r): -0.1459062169E+06 + Laplacian of electron density: -0.5835540961E+06 + Electron localization function (ELF): 0.9999989303E+00 + Localized orbital locator (LOL): 0.9989668210E+00 + Local information entropy: 0.2700861618E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1841038962E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930962822E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3387761901E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6175331138E+04 + Wavefunction value for orbital 1 : 0.6918297030E-05 + Average local ionization energy (ALIE): 0.1321397090E+02 + Delta-g (under promolecular approximation): 0.8231134819E-01 + Delta-g (under Hirshfeld partition): 0.1031913173E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2474759369E+06 + ESP from electrons: -0.5146356740E+02 + Total ESP: 0.2474244733E+06 a.u. ( 0.6732762E+07 eV, 0.1552613E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287625562E-10 -0.3180533614E-10 0.1030997510E-10 + Norm of gradient is: 0.3582838194E-10 + + Components of Laplacian in x/y/z are: + -0.1945160377E+06 -0.1945180676E+06 -0.1945199908E+06 + Total: -0.5835540961E+06 + + Hessian matrix: + -0.1945160377E+06 -0.4040190513E-01 -0.1129348010E+01 + -0.4040190513E-01 -0.1945180676E+06 -0.3201652736E+00 + -0.1129348010E+01 -0.3201652736E+00 -0.1945199908E+06 + Eigenvalues of Hessian: -0.1945203358E+06 -0.1945180233E+06 -0.1945157370E+06 + Eigenvectors(columns) of Hessian: + 0.2528640663E+00 0.5389093841E-01 0.9659997571E+00 + 0.1396425188E+00 -0.9900258093E+00 0.1867789784E-01 + 0.9573712607E+00 0.1301716700E+00 -0.2578674183E+00 + Determinant of Hessian: -0.7360030282E+16 + Ellipticity of electron density: 0.000012 + eta index: -1.000024 + + ---------------- CP 178, Type (3,-3) ---------------- + Corresponding nucleus: 54(O ) + Position (Bohr): 1.773502027580 -0.558208653896 4.002065444445 + Position (Angstrom): 0.938496856486 -0.295391298570 2.117801829743 + Density of all electrons: 0.2784567581E+03 + Density of Alpha electrons: 0.1392283790E+03 + Density of Beta electrons: 0.1392283790E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5105221913E+02 + G(r) in X,Y,Z: 0.1689737477E+02 0.1638318261E+02 0.1777166175E+02 + Hamiltonian kinetic energy K(r): 0.2902455444E+06 + Potential energy density V(r): -0.2902965966E+06 + Energy density E(r) or H(r): -0.2902455444E+06 + Laplacian of electron density: -0.1160777969E+07 + Electron localization function (ELF): 0.9999977577E+00 + Localized orbital locator (LOL): 0.9985047978E+00 + Local information entropy: -0.8940796895E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2784567581E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923203579E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3371433609E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2093235152E+05 + Wavefunction value for orbital 1 : 0.2330947330E-03 + Average local ionization energy (ALIE): 0.1763360593E+02 + Delta-g (under promolecular approximation): 0.5053689087E-01 + Delta-g (under Hirshfeld partition): 0.7682589047E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4488814482E+06 + ESP from electrons: -0.5907560805E+02 + Total ESP: 0.4488223726E+06 a.u. ( 0.1221308E+08 eV, 0.2816405E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1116962078E-10 0.1101341240E-12 -0.6181477552E-10 + Norm of gradient is: 0.6281591383E-10 + + Components of Laplacian in x/y/z are: + -0.3869266273E+06 -0.3869282084E+06 -0.3869231330E+06 + Total: -0.1160777969E+07 + + Hessian matrix: + -0.3869266273E+06 -0.5533222705E+01 0.1018846715E+02 + -0.5533222705E+01 -0.3869282084E+06 0.1198217633E+01 + 0.1018846715E+02 0.1198217633E+01 -0.3869231330E+06 + Eigenvalues of Hessian: -0.3869378863E+06 -0.3869260788E+06 -0.3869140036E+06 + Eigenvectors(columns) of Hessian: + 0.7079779168E+00 -0.2325269330E+00 -0.6668571772E+00 + 0.4700374925E+00 0.8598766533E+00 0.1991906039E+00 + -0.5270977375E+00 0.4544704242E+00 -0.7180700583E+00 + Determinant of Hessian: -0.5792735591E+17 + Ellipticity of electron density: 0.000031 + eta index: -1.000062 + + ---------------- CP 179, Type (3,-3) ---------------- + Corresponding nucleus: 55(H ) + Position (Bohr): 0.434440487854 -0.230081065370 5.060222956727 + Position (Angstrom): 0.229896005666 -0.121753656454 2.677754670788 + Density of all electrons: 0.3545360445E+00 + Density of Alpha electrons: 0.1772680222E+00 + Density of Beta electrons: 0.1772680222E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3831963101E-01 + G(r) in X,Y,Z: 0.1373023435E-01 0.1096370446E-01 0.1362569221E-01 + Hamiltonian kinetic energy K(r): 0.2486499806E+01 + Potential energy density V(r): -0.2524819437E+01 + Energy density E(r) or H(r): -0.2486499806E+01 + Laplacian of electron density: -0.9792720698E+01 + Electron localization function (ELF): 0.9943815416E+00 + Localized orbital locator (LOL): 0.9301043101E+00 + Local information entropy: 0.8551699864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3545360445E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2697080779E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5895316602E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1532794599E+00 + Wavefunction value for orbital 1 : -0.5065035518E-04 + Average local ionization energy (ALIE): 0.5766152881E+00 + Delta-g (under promolecular approximation): 0.2588505928E+00 + Delta-g (under Hirshfeld partition): 0.4482185567E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5408618004E+02 + ESP from electrons: -0.4061254134E+02 + Total ESP: 0.1347363870E+02 a.u. ( 0.3666364E+03 eV, 0.8454843E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2081668171E-15 0.1006139616E-15 -0.1122366089E-14 + Norm of gradient is: 0.1145932908E-14 + + Components of Laplacian in x/y/z are: + -0.2858513397E+01 -0.3740649302E+01 -0.3193558000E+01 + Total: -0.9792720698E+01 + + Hessian matrix: + -0.2858513397E+01 -0.2003265769E+00 -0.7228644560E+00 + -0.2003265769E+00 -0.3740649302E+01 0.1565812063E+00 + -0.7228644560E+00 0.1565812063E+00 -0.3193558000E+01 + Eigenvalues of Hessian: -0.3784011067E+01 -0.3767799683E+01 -0.2240909948E+01 + Eigenvectors(columns) of Hessian: + -0.2083004603E+00 0.6005288398E+00 -0.7719948386E+00 + -0.9780551839E+00 -0.1243791730E+00 0.1671462788E+00 + 0.4356081363E-02 0.7898702006E+00 0.6132585839E+00 + Determinant of Hessian: -0.3194953986E+02 + Ellipticity of electron density: 0.004303 + eta index: -1.688605 + + ---------------- CP 180, Type (3,-1) ---------------- + Position (Bohr): 0.560365132111 0.486248497503 -0.302295009507 + Position (Angstrom): 0.296532457698 0.257311623714 -0.159967630001 + Density of all electrons: 0.1382719404E+02 + Density of Alpha electrons: 0.6913597020E+01 + Density of Beta electrons: 0.6913597020E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1871605625E+03 + G(r) in X,Y,Z: 0.8383599119E+02 0.6298780164E+02 0.4033676966E+02 + Hamiltonian kinetic energy K(r): 0.3038341967E+03 + Potential energy density V(r): -0.4909947592E+03 + Energy density E(r) or H(r): -0.3038341967E+03 + Laplacian of electron density: -0.4666945371E+03 + Electron localization function (ELF): 0.5989296766E+00 + Localized orbital locator (LOL): 0.5499586825E+00 + Local information entropy: 0.1499831544E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1382719404E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652955733E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5787897469E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4635677344E+02 + Wavefunction value for orbital 1 : 0.5704263685E-05 + Average local ionization energy (ALIE): 0.6254254482E+01 + Delta-g (under promolecular approximation): 0.2052465674E-02 + Delta-g (under Hirshfeld partition): 0.4050566482E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777164183E+03 + ESP from electrons: -0.8012331730E+02 + Total ESP: 0.9759310100E+02 a.u. ( 0.2655643E+04 eV, 0.6124065E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2842170943E-13 0.1776356839E-14 0.1953992523E-13 + Norm of gradient is: 0.3453632419E-13 + + Components of Laplacian in x/y/z are: + 0.8156665577E+01 -0.1574261907E+03 -0.3174250119E+03 + Total: -0.4666945371E+03 + + Hessian matrix: + 0.8156665577E+01 0.4604748819E+02 -0.2900632976E+03 + 0.4604748819E+02 -0.1574261907E+03 -0.2275403236E+03 + -0.2900632976E+03 -0.2275403236E+03 -0.3174250119E+03 + Eigenvalues of Hessian: -0.5667007176E+03 -0.1443178130E+03 0.2443239935E+03 + Eigenvectors(columns) of Hessian: + 0.3829900063E+00 0.5491595710E+00 0.7427936595E+00 + 0.4155741350E+00 -0.8205676912E+00 0.3923860375E+00 + 0.8249950263E+00 0.1584059016E+00 -0.5424857389E+00 + Determinant of Hessian: 0.1998203981E+08 + Ellipticity of electron density: 2.926755 + eta index: 2.319464 diff --git a/tests/files/io/multiwfn/cp_fake_type.txt b/tests/files/io/multiwfn/cp_fake_type.txt new file mode 100644 index 00000000000..a0574c17724 --- /dev/null +++ b/tests/files/io/multiwfn/cp_fake_type.txt @@ -0,0 +1,55 @@ + ---------------- CP 102, Type (3,-5) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_atom.txt b/tests/files/io/multiwfn/cp_just_atom.txt new file mode 100644 index 00000000000..aa1061778e8 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_atom.txt @@ -0,0 +1,55 @@ + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_bond.txt b/tests/files/io/multiwfn/cp_just_bond.txt new file mode 100644 index 00000000000..89a2428fd31 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_bond.txt @@ -0,0 +1,54 @@ + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_cage.txt b/tests/files/io/multiwfn/cp_just_cage.txt new file mode 100644 index 00000000000..abb60a62f21 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_cage.txt @@ -0,0 +1,54 @@ + ---------------- CP 56, Type (3,+3) ---------------- + Position (Bohr): -2.178501674268 -0.048324793892 -4.804865503229 + Position (Angstrom): -1.152813439937 -0.025572379649 -2.542625325763 + Density of all electrons: 0.4282132497E-02 + Density of Alpha electrons: 0.2141066249E-02 + Density of Beta electrons: 0.2141066249E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3146154603E-02 + G(r) in X,Y,Z: 0.9552446538E-03 0.1082585659E-02 0.1108324290E-02 + Hamiltonian kinetic energy K(r): -0.8116557149E-03 + Potential energy density V(r): -0.2334498888E-02 + Energy density E(r) or H(r): 0.8116557149E-03 + Laplacian of electron density: 0.1583124127E-01 + Electron localization function (ELF): 0.1044228252E-01 + Localized orbital locator (LOL): 0.9342421898E-01 + Local information entropy: 0.2755492358E-03 + Reduced density gradient (RDG): 0.1816686323E-14 + Reduced density gradient with promolecular approximation: 0.3850875959E+00 + Sign(lambda2)*rho: 0.4282132497E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9729448932E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1465831663E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2387866153E-03 + Wavefunction value for orbital 1 : -0.2116718623E-04 + Average local ionization energy (ALIE): 0.3643937739E+00 + Delta-g (under promolecular approximation): 0.9554926325E-02 + Delta-g (under Hirshfeld partition): 0.6982753269E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745832468E+02 + ESP from electrons: -0.3085754711E+02 + Total ESP: 0.6600777578E+01 a.u. ( 0.1796163E+03 eV, 0.4142054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5312590645E-17 -0.4391018799E-17 0.3903127821E-17 + Norm of gradient is: 0.7920799975E-17 + + Components of Laplacian in x/y/z are: + 0.4471958847E-02 0.5731755672E-02 0.5627526752E-02 + Total: 0.1583124127E-01 + + Hessian matrix: + 0.4471958847E-02 -0.1966785588E-02 -0.1120488293E-02 + -0.1966785588E-02 0.5731755672E-02 0.4640517907E-02 + -0.1120488293E-02 0.4640517907E-02 0.5627526752E-02 + Eigenvalues of Hessian: 0.9257158464E-03 0.3854673326E-02 0.1105085210E-01 + Eigenvectors(columns) of Hessian: + 0.1892975980E+00 0.9294094712E+00 -0.3168034946E+00 + 0.7210424799E+00 0.8743604149E-01 0.6873519337E+00 + -0.6665314408E+00 0.3585428475E+00 0.6535922773E+00 + Determinant of Hessian: 0.3943311116E-07 + Ellipticity of electron density: -0.759846 + eta index: 0.083769 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_ring.txt b/tests/files/io/multiwfn/cp_just_ring.txt new file mode 100644 index 00000000000..8c63150e6e2 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_ring.txt @@ -0,0 +1,54 @@ + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_unknown_atom.txt b/tests/files/io/multiwfn/cp_unknown_atom.txt new file mode 100644 index 00000000000..a95c2e817f4 --- /dev/null +++ b/tests/files/io/multiwfn/cp_unknown_atom.txt @@ -0,0 +1,54 @@ + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 \ No newline at end of file diff --git a/tests/files/io/multiwfn/mol_all.xyz b/tests/files/io/multiwfn/mol_all.xyz new file mode 100644 index 00000000000..5361ebb9faf --- /dev/null +++ b/tests/files/io/multiwfn/mol_all.xyz @@ -0,0 +1,58 @@ +56 + +Sm 0.2075 0.1607 -0.3514 +N 1.6261 -1.8595 -0.4054 +C 1.3987 -2.8945 0.3950 +C 1.9027 -4.1622 0.1968 +C 2.7086 -4.3758 -0.9389 +C 2.9758 -3.3281 -1.7698 +C 2.4414 -2.0374 -1.5102 +C 2.7009 -0.9040 -2.3254 +C 3.5914 -0.9212 -3.4322 +C 3.8391 0.2121 -4.1492 +C 3.2010 1.4125 -3.7759 +C 2.3308 1.3684 -2.7082 +N 2.0597 0.2798 -1.9976 +H 0.7821 -2.6896 1.2651 +H 1.6800 -4.9615 0.8850 +H 3.1073 -5.3599 -1.1442 +H 3.5869 -3.4821 -2.6451 +H 4.0811 -1.8430 -3.7041 +H 4.5184 0.1979 -4.9906 +H 3.3798 2.3313 -4.3108 +H 1.8212 2.2764 -2.3940 +C 2.3728 4.0849 0.3637 +C 1.3228 3.0569 0.7107 +C 0.0213 3.5253 1.1160 +C -1.0441 2.6419 1.4838 +O -1.0431 1.3895 1.1470 +C -2.2685 3.2275 2.1450 +O 1.5697 1.7944 0.5070 +H 2.7057 4.6147 1.2591 +H 1.9722 4.8210 -0.3339 +H 3.2253 3.5830 -0.0884 +H -0.0620 4.5622 1.4084 +H -1.9899 3.8667 2.9826 +H -2.8986 2.4168 2.5026 +H -2.8392 3.8283 1.4334 +S -1.8644 -0.3998 3.8258 +C -1.9553 -1.9896 4.1754 +N -2.0391 -3.1222 4.4049 +C -2.2331 -3.6345 0.8825 +C -2.5454 -2.2370 0.3564 +O -1.5567 -1.2901 0.7345 +H -3.0108 -4.3285 0.5740 +H -2.1779 -3.6325 1.9698 +H -1.2803 -3.9720 0.4819 +H -3.5323 -1.9131 0.7145 +H -2.5554 -2.2415 -0.7377 +H -1.6923 -1.0847 1.6837 +N -0.6807 -1.1763 -2.1145 +N -0.5678 -1.8586 -3.0476 +N -0.4965 -2.5396 -3.9614 +N -0.8354 1.7626 -1.8054 +N -0.7240 2.8088 -1.3201 +N -0.6127 3.8449 -0.8226 +O 0.9385 -0.2954 2.1178 +H 0.1872 -0.1133 2.7118 +H 1.3180 0.5813 1.9036 \ No newline at end of file diff --git a/tests/io/qchem/test_sets.py b/tests/io/qchem/test_sets.py index aa2037dac17..380ce742ddc 100644 --- a/tests/io/qchem/test_sets.py +++ b/tests/io/qchem/test_sets.py @@ -381,6 +381,15 @@ def test_custom_smd_write(self): assert lines[0] == "90.00,1.415,0.00,0.735,20.2,0.00,0.00" os.remove("solvent_data") + def test_output_wavefunction(self): + """Test function for outputting *.wfn files""" + test_molecule = QCInput.from_file(f"{TEST_DIR}/pcm.qin").molecule + test_dict_set = QChemDictSet( + molecule=test_molecule, job_type="opt", basis_set="6-31G*", scf_algorithm="diis", output_wavefunction=True + ) + + assert test_dict_set.rem["write_wfn"] == "wavefunction" + def test_solvation_warnings(self): """Test warnings / errors resulting from nonsensical overwrite_inputs.""" test_molecule = QCInput.from_file(f"{TEST_DIR}/pcm.qin").molecule diff --git a/tests/io/test_multiwfn.py b/tests/io/test_multiwfn.py new file mode 100644 index 00000000000..8d9df8e705a --- /dev/null +++ b/tests/io/test_multiwfn.py @@ -0,0 +1,302 @@ +from __future__ import annotations + +import copy + +import pytest +from pymatgen.core.structure import Molecule +from pymatgen.io.multiwfn import ( + QTAIM_CONDITIONALS, + add_atoms, + extract_info_from_cp_text, + get_qtaim_descs, + map_atoms_cps, + match_atom_cp, + parse_cp, + process_multiwfn_qtaim, + separate_cps_by_type, +) +from pymatgen.util.testing import TEST_FILES_DIR + +base_dir = TEST_FILES_DIR / "io" / "multiwfn" + + +def test_parse_single_cp(): + # Test that extract_info_from_cp_text behaves as expected with parse_cp + # Also tests atom parsing + with open(base_dir / "cp_just_atom.txt") as file: + contents = file.readlines() + name1, desc1 = parse_cp(contents) + + contents_split = [line.split() for line in contents] + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths"]} + name2, desc2 = extract_info_from_cp_text(contents_split, "atom", conditionals) + + assert name1 == name2 + for k, v in desc1.items(): + assert desc2.get(k) == pytest.approx(v) + + assert name1 == "2_N" + assert desc1["cp_num"] == 102 + assert desc1["element"] == "N" + # TODO: should we be returning this as an integer? + assert desc1["number"] == "2" + assert desc1["pos_ang"] == pytest.approx([1.626104042116, -1.859508691395, -0.405402516863]) + assert desc1["density_total"] == pytest.approx(183.1401128) + assert "connected_bond_paths" not in desc1 + + # Test atom parsing with CP not associated with a known nucleus + with open(base_dir / "cp_unknown_atom.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "142_Unknown" + assert desc["cp_num"] == 142 + assert desc["number"] == "Unknown" + assert desc["ele"] == "Unknown" + assert desc["density_alpha"] == pytest.approx(8.066360869) + assert desc["density_alpha"] == pytest.approx(desc["density_beta"]) + assert desc["spin_density"] == pytest.approx(0.0) + + # Test bond parsing + with open(base_dir / "cp_just_bond.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "121_bond" + assert "ele_info" not in desc + assert desc["Lagrangian_K"] == pytest.approx(426.4263555) + assert desc["Hamiltonian_K"] == pytest.approx(106.7023631) + assert desc["energy_density"] == pytest.approx(-106.7023631) + assert desc["lap_e_density"] == pytest.approx(1278.89597) + + # Test ring parsing + with open(base_dir / "cp_just_ring.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "123_ring" + assert "connected_bond_paths" not in desc + assert "ele_info" not in desc + assert desc["e_loc_func"] == pytest.approx(0.4201012445) + assert desc["lol"] == pytest.approx(0.4597922949) + assert desc["ave_loc_ion_E"] == pytest.approx(6.928709119) + assert desc["delta_g_promolecular"] == pytest.approx(0.001716120125) + assert desc["delta_g_hirsh"] == pytest.approx(0.003153281621) + assert desc["esp_nuc"] == pytest.approx(176.0405167) + assert desc["esp_e"] == pytest.approx(-79.88321676) + assert desc["esp_total"] == pytest.approx(96.1572999) + + # Test cage parsing + with open(base_dir / "cp_just_cage.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "56_cage" + assert "connected_bond_paths" not in desc + assert "ele_info" not in desc + assert desc["grad_norm"] == pytest.approx(7.920799975e-18) + assert desc["lap_norm"] == pytest.approx(0.01583124127) + assert desc["eig_hess"] == pytest.approx(0.0158312412724) + assert desc["det_hessian"] == pytest.approx(3.943311116e-08) + assert desc["ellip_e_dens"] == pytest.approx(-0.759846) + assert desc["eta"] == pytest.approx(0.083769) + + # Test parsing with unknown/improper CP type + with open(base_dir / "cp_fake_type.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + assert name is None + assert len(desc) == 0 + + +def test_parse_cps(): + # Make sure we're not missing any CPs + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + assert len(all_descs) == 181 + + nums = [int(v["cp_num"]) for v in all_descs.values()] + for i in range(1, 182): + assert i in nums + + # Test separation by type + separated = separate_cps_by_type(all_descs) + # NOTE: this does not sum to 181, because there are four atom CPs associated with unknown nuclei + # These "Unknown" CPs are excluded at this point + assert len(separated["atom"]) == 56 + assert len(separated["bond"]) == 90 + assert len(separated["ring"]) == 28 + assert len(separated["cage"]) == 3 + + +def test_atom_matching(): + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + separated = separate_cps_by_type(all_descs) + + all_descs_fudged = get_qtaim_descs(base_dir / "CPprop_fudged_nuclei.txt") + separated_fudged = separate_cps_by_type(all_descs_fudged) + + # Test successful single match + name, desc = match_atom_cp(mol, 0, separated["atom"]) + assert name == "1_Sm" + assert desc["element"] == "Sm" + assert desc["number"] == "1" + + # Test successful match by distance + name, desc = match_atom_cp(mol, 0, separated_fudged["atom"]) + assert name == "78_Sm" + + # Test unsuccessful single match + name, desc = match_atom_cp(mol, 55, separated_fudged["atom"]) + assert name is None + assert len(desc) == 0 + + # Test overall mapping + mapping, missing = map_atoms_cps(mol, separated_fudged["atom"]) + assert len(mapping) == 56 + assert mapping[0]["element"] == "Sm" + assert len(mapping[55]) == 0 + + assert len(missing) == 1 + assert missing[0] == 55 + + +def test_add_atoms(): + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + separated = separate_cps_by_type(all_descs) + + # Test ValueErrors + mol_minatom = Molecule(["O"], [[0.0, 0.0, 0.0]]) + + with pytest.raises(ValueError, match=r"bond CP"): + add_atoms(mol_minatom, separated) + + sep_minbonds = copy.deepcopy(separated) + sep_minbonds["bond"] = {k: separated["bond"][k] for k in ["1_bond", "2_bond"]} + + with pytest.raises(ValueError, match=r"ring CP"): + add_atoms(mol, sep_minbonds) + + sep_minrings = copy.deepcopy(separated) + sep_minrings["ring"] = {k: separated["ring"][k] for k in ["13_ring", "14_ring"]} + + with pytest.raises(ValueError, match=r"cage CP"): + add_atoms(mol, sep_minrings) + + # Test distance-based metric + modified = add_atoms(mol, separated, bond_atom_criterion="distance") + + # Test that atom indices are being connected reasonably to bonds + assert sorted(modified["bond"]["1_bond"]["atom_inds"]) == [3, 14] + + # Test that bonds and atoms are being connected reasonably to rings + assert sorted(modified["ring"]["13_ring"]["atom_inds"]) == [35, 36, 37, 38, 39, 40, 42, 46] + assert sorted(modified["ring"]["13_ring"]["bond_names"]) == [ + "11_bond", + "23_bond", + "27_bond", + "28_bond", + "3_bond", + "5_bond", + "8_bond", + ] + + # Test that rings, bonds, and atoms are being connected reasonably to cages + assert sorted(modified["cage"]["67_cage"]["atom_inds"]) == [0, 20, 22, 23, 24, 25, 27, 50, 51, 52, 55] + assert sorted(modified["cage"]["67_cage"]["bond_names"]) == [ + "100_bond", + "121_bond", + "134_bond", + "143_bond", + "169_bond", + "171_bond", + "180_bond", + "53_bond", + "55_bond", + "56_bond", + "58_bond", + "60_bond", + "71_bond", + "72_bond", + "74_bond", + "76_bond", + "79_bond", + "81_bond", + "82_bond", + "94_bond", + "95_bond", + ] + assert sorted(modified["cage"]["67_cage"]["ring_names"]) == ["62_ring", "66_ring", "70_ring"] + + # Test with QTAIM-defined bonds + remapped_atoms, _ = map_atoms_cps(mol, separated["atom"]) + separated["atom"] = remapped_atoms + modified_qtaim = add_atoms(mol, separated, bond_atom_criterion="qtaim") + + assert len(modified_qtaim["bond"]) == 63 + assert modified_qtaim["bond"]["9_bond"]["atom_inds"] == [2, 43] + + # Test with combined QTAIM- + distance-based bonds + modified_separated = add_atoms(mol, separated) + + assert modified_separated["bond"]["9_bond"]["atom_inds"] == [2, 43] + assert len(modified_separated["bond"]) == 90 + + +def test_process_multiwfn_qtaim(): + # Don't need to test very thoroughly, since we've already tested everything else + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + descriptors = process_multiwfn_qtaim(mol, base_dir / "CPprop_all.txt") + + # Checking that everything's been parsed and separated properly + assert len(descriptors["atom"]) == 56 + assert len(descriptors["bond"]) == 90 + assert len(descriptors["ring"]) == 28 + assert len(descriptors["cage"]) == 3 + + # Checking that atoms have been remapped properly + for i in range(1, 56): + assert i in descriptors["atom"] + + # Checking that atom info has been added + assert sorted(descriptors["bond"]["1_bond"]["atom_inds"]) == [3, 14] + + assert sorted(descriptors["ring"]["13_ring"]["atom_inds"]) == [35, 36, 37, 38, 39, 40, 42, 46] + assert sorted(descriptors["ring"]["13_ring"]["bond_names"]) == [ + "11_bond", + "23_bond", + "27_bond", + "28_bond", + "3_bond", + "5_bond", + "8_bond", + ] + assert sorted(descriptors["cage"]["67_cage"]["atom_inds"]) == [0, 20, 22, 23, 24, 25, 27, 50, 51, 52, 55] + assert sorted(descriptors["cage"]["67_cage"]["bond_names"]) == [ + "100_bond", + "121_bond", + "134_bond", + "143_bond", + "169_bond", + "171_bond", + "180_bond", + "53_bond", + "55_bond", + "56_bond", + "58_bond", + "60_bond", + "71_bond", + "72_bond", + "74_bond", + "76_bond", + "79_bond", + "81_bond", + "82_bond", + "94_bond", + "95_bond", + ] + assert sorted(descriptors["cage"]["67_cage"]["ring_names"]) == ["62_ring", "66_ring", "70_ring"] From 660ba7a584fae5b5d8bb1095614f0104c9d89049 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Wed, 31 Jul 2024 11:56:21 -0400 Subject: [PATCH 11/11] Fix Ion formula parsing bug; add more special formulas (#3942) * fix Ion parsing bug introduced by commit https://github.com/materialsproject/pymatgen/commit/b4a70eef7666743459a6e242a0efc18762ff3b49 * Ion: special handling of CH4, NH4, N3-, SCN-, formate, oxalate * pre-commit auto-fixes * Element / Species - add n_electrons * Revert "Element / Species - add n_electrons" This reverts commit 97ea1807302fb1dbaa34f012ef07d509dcc541ce. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> --- src/pymatgen/core/ion.py | 35 +++++++++++++++++++++++++++++++++-- tests/core/test_ion.py | 9 ++++++++- 2 files changed, 41 insertions(+), 3 deletions(-) diff --git a/src/pymatgen/core/ion.py b/src/pymatgen/core/ion.py index c3d7cf3271c..52408713463 100644 --- a/src/pymatgen/core/ion.py +++ b/src/pymatgen/core/ion.py @@ -173,9 +173,10 @@ def get_reduced_formula_and_factor( el_amt_dict = {k: int(round(v)) for k, v in comp.get_el_amt_dict().items()} formula, factor = reduce_formula(el_amt_dict, iupac_ordering=iupac_ordering) - if (self.composition.get("H") and self.composition.get("O")) is not None: + # This line checks specifically that the contains an equal amount of O and H. When that is the case, + # they should be displayed as "OH" rather than "HO". + if self.composition.get("H") == self.composition.get("O"): formula = formula.replace("HO", "OH") - if nH2O > 0: formula += f".{nH2O}H2O" @@ -187,6 +188,13 @@ def get_reduced_formula_and_factor( elif formula == "H2CO": formula = "CH3COOH" factor /= 2 + # phosphoric acid system + elif formula == "PH3O4": + formula = "H3PO4" + elif formula == "PHO4": + formula = "HPO4" + elif formula == "P(HO2)2": + formula = "H2PO4" # acetate elif formula == "H3(CO)2": formula = "CH3COO" @@ -205,6 +213,29 @@ def get_reduced_formula_and_factor( elif formula == "O" and factor % 3 == 0: formula = "O3" factor /= 3 + # ammonia + elif formula == "H4N": + formula = "NH4" + elif formula == "H3N": + formula = "NH3" + # methane + elif formula == "H4C": + formula = "CH4" + # thiocyanate + elif formula == "CSN": + formula = "SCN" + # triiodide, nitride, an phosphide + elif formula in ["I", "N", "P"] and self.charge == -1: + formula += "3" + factor /= 3 + # formate # codespell:ignore + elif formula == "HCOO": + formula = "HCO2" + # oxalate + elif formula == "CO2": + formula = "C2O4" + factor *= 2 + # diatomic gases elif formula in {"O", "N", "F", "Cl", "H"} and factor % 2 == 0: formula += "2" factor /= 2 diff --git a/tests/core/test_ion.py b/tests/core/test_ion.py index f501287ed6d..5e5f5482dfb 100644 --- a/tests/core/test_ion.py +++ b/tests/core/test_ion.py @@ -46,6 +46,7 @@ def test_charge_from_formula(self): assert Ion.from_formula("SO42-").charge == -1 assert Ion.from_formula("SO4--").charge == -2 assert Ion.from_formula("SO4[--]").charge == -2 + assert Ion.from_formula("N3-").charge == -1 assert Ion.from_formula("Na[+-+]").charge == 1 @@ -59,19 +60,25 @@ def test_special_formulas(self): ("O3", "O3(aq)"), ("O2", "O2(aq)"), ("N2", "N2(aq)"), + ("NaOH", "NaOH(aq)"), ("H4O4", "H2O2(aq)"), ("OH-", "OH[-1]"), + ("H2PO4-", "H2PO4[-1]"), ("CH3COO-", "CH3COO[-1]"), ("CH3COOH", "CH3COOH(aq)"), ("CH3OH", "CH3OH(aq)"), ("H4CO", "CH3OH(aq)"), + ("CH4", "CH4(aq)"), + ("NH4+", "NH4[+1]"), + ("NH3", "NH3(aq)"), + ("N3-", "N3[-1]"), + ("HCOO-", "HCO2[-1]"), ("C2H6O", "C2H5OH(aq)"), ("C3H8O", "C3H7OH(aq)"), ("C4H10O", "C4H9OH(aq)"), ("Fe(OH)4+", "Fe(OH)4[+1]"), ("Zr(OH)4", "Zr(OH)4(aq)"), ] - for tup in special_formulas: assert Ion.from_formula(tup[0]).reduced_formula == tup[1]