From 5fd9b704e7550a73df2d3e0d4139fdf01e874f54 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 15 Jul 2020 17:42:28 +0200 Subject: [PATCH 01/50] bosonic operator class --- qiskit/chemistry/bosonic_operator.py | 207 +++++++++++++++++++++++++++ 1 file changed, 207 insertions(+) create mode 100644 qiskit/chemistry/bosonic_operator.py diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py new file mode 100644 index 0000000000..d1c2d04cc1 --- /dev/null +++ b/qiskit/chemistry/bosonic_operator.py @@ -0,0 +1,207 @@ +# -*- coding: utf-8 -*- + +# Copyright 2018 IBM. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# ============================================================================= + +import logging + +import numpy as np +import copy +from qiskit.quantum_info import Pauli + +from qiskit.aqua.operators import WeightedPauliOperator + +logger = logging.getLogger(__name__) + +class BosonicOperator(object): + """ + A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. + + References: + 1. Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336. + 2. McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735. + 3. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + """ + + def __init__(self, h, basis): + """ + | The Bosonic operator in this class is written in the n-mode second quantization format + | (Eq. 10 in Ref. 3) + | The second quantization operators act on a given modal in a given mode. + | self._degree is the truncation degree of the expansion (n). + + Args: + h (numpy.ndarray): Matrix elements for the n-body expansion. The format is as follows: + h is a self._degree (n) dimensional array. + For each degree n, h[n] contains the list [[indices,coef]_0, [indices, coef]_1, ...] + where the indices is a n-entry list and each entry is of the shape [mode, modal1, modal2] + which define the indices of the corresponding raising (mode, modal1) and + lowering (mode, modal2) operators. + + basis (list): Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4]. + """ + + + self._basis = basis + self._degree = len(h) + self._num_modes = len(basis) + self._h = h + + self._num_qubits = self.count_qubits(basis) + + + def count_qubits(self, basis:List): + + """ + + Args: + basis: + + Returns: + + """ + + num_qubits = 0 + for i in basis: + num_qubits+=i + + return num_qubits + + + def direct_mapping(self, n): + + """ + a[i] = IIXIII +- iIIYIII + """ + + a = [] + + for i in range(n): + + a_z = np.asarray([0] * i + [0] + [0] * (n - i - 1), dtype=np.bool) + a_x = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) + + b_z = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) + b_x = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) + + a.append((Pauli(a_z, a_x), Pauli(b_z, b_x))) + + return a + + + def one_body_mapping(self, h1_ij_aij): + """ + Subroutine for one body mapping. + + Args: + h1_ij_aij (list): value of h1 at index (i,j), pauli at index i, pauli at index j + + Returns: + Operator: Operator for those paulis + """ + + h1_ij, a_i, a_j = h1_ij_aij + pauli_list = [] + for alpha in range(2): + for beta in range(2): + pauli_prod = Pauli.sgn_prod(a_i[alpha], a_j[beta]) + coeff = h1_ij / 4 * pauli_prod[1] * np.power(-1j, alpha) * np.power(1j, beta) + pauli_term = [coeff, pauli_prod[0]] + pauli_list.append(pauli_term) + + op = WeightedPauliOperator(pauli_list) + + return op + + + def extend(self, list1, list2): + + final_list = [] + for pauli1 in list1: + for pauli2 in list2: + p1 = copy.deepcopy(pauli1[1]) + p2 = copy.deepcopy(pauli2[1]) + p1.insert_paulis(paulis=p2) + coef = pauli1[0]*pauli2[0] + final_list.append([coef, p1]) + + return final_list + + + def combine(self, modes, paulis, coef): + + m=0 + idx = 0 + + if m in modes: + pauli_list = paulis[idx] + idx+=1 + else: + a_z = np.asarray([0] * self._basis[m], dtype=np.bool) + a_x = np.asarray([0] * self._basis[m], dtype=np.bool) + pauli_list = [[1, Pauli(a_z, a_x)]] + + for m in range(1, self._num_modes): + if m in modes: + new_list = paulis[idx] + idx+=1 + else: + a_z = np.asarray([0] * self._basis[m], dtype=np.bool) + a_x = np.asarray([0] * self._basis[m], dtype=np.bool) + new_list = [[1, Pauli(a_z, a_x)]] + pauli_list = self.extend(pauli_list, new_list) + + for pauli in pauli_list: + pauli[0] = coef*pauli[0] + + return WeightedPauliOperator(pauli_list) + + + def mapping(self, qubit_mapping, threshold = 1e-7): + + qubit_op = WeightedPauliOperator([]) + + a = [] + for mode in range(self._num_modes): + a.append(self.direct_mapping(self._basis[mode])) + + if qubit_mapping == 'direct': + + for deg in range(self._degree): + + for element in self._h[deg]: + paulis = [] + modes = [] + coef = element[1] + for d in range(deg+1): + m, bf1, bf2 = element[0][d] + modes.append(m) + paulis.append((self.one_body_mapping([1, a[m][bf1], a[m][bf2]])).paulis) + + qubit_op += self.combine(modes, paulis, coef) + + qubit_op.chop(threshold) + + else: + raise ValueError('Only the direct mapping is implemented') + + return qubit_op + + + + + + From 2e680f7471fd07906bc061c178ae986df36c8758 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 15 Jul 2020 18:28:34 +0200 Subject: [PATCH 02/50] added docstring --- qiskit/chemistry/bosonic_operator.py | 79 ++++++++++++++++++++++------ 1 file changed, 62 insertions(+), 17 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index d1c2d04cc1..862d04d0e9 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -30,27 +30,27 @@ class BosonicOperator(object): A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. References: - 1. Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336. - 2. McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735. - 3. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + - *Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336.* + - *McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735.* + - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* """ - def __init__(self, h, basis): + def __init__(self, h: np.ndarray, basis: list): """ | The Bosonic operator in this class is written in the n-mode second quantization format - | (Eq. 10 in Ref. 3) + | (Eq. 10 in Ref. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.) | The second quantization operators act on a given modal in a given mode. | self._degree is the truncation degree of the expansion (n). Args: - h (numpy.ndarray): Matrix elements for the n-body expansion. The format is as follows: + h: Matrix elements for the n-body expansion. The format is as follows: h is a self._degree (n) dimensional array. For each degree n, h[n] contains the list [[indices,coef]_0, [indices, coef]_1, ...] where the indices is a n-entry list and each entry is of the shape [mode, modal1, modal2] which define the indices of the corresponding raising (mode, modal1) and lowering (mode, modal2) operators. - basis (list): Is a list defining the number of modals per mode. E.g. for a 3 modes system + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system with 4 modals per mode basis = [4,4,4]. """ @@ -63,14 +63,17 @@ def __init__(self, h, basis): self._num_qubits = self.count_qubits(basis) - def count_qubits(self, basis:List): + def count_qubits(self, basis: list): """ + Number of qubits counter + Args: - basis: + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4]. - Returns: + Returns: the number of qubits (int) """ @@ -81,10 +84,17 @@ def count_qubits(self, basis:List): return num_qubits - def direct_mapping(self, n): + def direct_mapping(self, n: int): """ - a[i] = IIXIII +- iIIYIII + + performs the transformation: a[i] = IIXIII +- iIIYIII + + Args: + n: number of qubits + + Returns: a list of pauli operators + """ a = [] @@ -102,12 +112,12 @@ def direct_mapping(self, n): return a - def one_body_mapping(self, h1_ij_aij): + def one_body_mapping(self, h1_ij_aij: list): """ Subroutine for one body mapping. Args: - h1_ij_aij (list): value of h1 at index (i,j), pauli at index i, pauli at index j + h1_ij_aij: value of h1 at index (i,j), pauli at index i, pauli at index j Returns: Operator: Operator for those paulis @@ -127,7 +137,19 @@ def one_body_mapping(self, h1_ij_aij): return op - def extend(self, list1, list2): + def extend(self, list1: list, list2: list): + + """ + + concatenates the paulis for different modes together + + Args: + list1: list of paulis for the first mode + list2: list of paulis for the second mode + + Returns: the list of concatenated paulis + + """ final_list = [] for pauli1 in list1: @@ -141,7 +163,20 @@ def extend(self, list1, list2): return final_list - def combine(self, modes, paulis, coef): + def combine(self, modes: list, paulis: list, coef: float): + + """ + + Combines the paulis of each mode together in one WeightedPauliOperator + + Args: + modes: list with the indices of the modes to be combined + paulis: list containing the list of paulis for each mode + coef: coefficient multiplying the term + + Returns: a WeightedPauliOperator acting on the modes given in argument + + """ m=0 idx = 0 @@ -170,7 +205,17 @@ def combine(self, modes, paulis, coef): return WeightedPauliOperator(pauli_list) - def mapping(self, qubit_mapping, threshold = 1e-7): + def mapping(self, qubit_mapping: str, threshold:float = 1e-7): + + """ + Maps a bosonic operator into a qubit operator + Args: + qubit_mapping: a string giving the type of mapping (only the direct mapping in implemented at this point) + threshold: threshold to chop the low contribution paulis + + Returns: a qubit operator + + """ qubit_op = WeightedPauliOperator([]) From 5d7bcd391babb4e0b28df5515fe78d51ba84d384 Mon Sep 17 00:00:00 2001 From: woodsp Date: Wed, 15 Jul 2020 18:40:38 -0400 Subject: [PATCH 03/50] Fix style, lint, typehints, html. Add class to init --- qiskit/chemistry/__init__.py | 5 +- qiskit/chemistry/bosonic_operator.py | 201 ++++++++++++--------------- 2 files changed, 91 insertions(+), 115 deletions(-) diff --git a/qiskit/chemistry/__init__.py b/qiskit/chemistry/__init__.py index 4c094e3d69..c928ee2766 100644 --- a/qiskit/chemistry/__init__.py +++ b/qiskit/chemistry/__init__.py @@ -131,12 +131,13 @@ QiskitChemistryError Chemistry Classes -================== +================= .. autosummary:: :toctree: ../stubs/ :nosignatures: + BosonicOperator FermionicOperator QMolecule MP2Info @@ -157,6 +158,7 @@ from .qiskit_chemistry_error import QiskitChemistryError from .qmolecule import QMolecule +from .bosonic_operator import BosonicOperator from .fermionic_operator import FermionicOperator from .mp2info import MP2Info from ._logging import (get_qiskit_chemistry_logging, @@ -164,6 +166,7 @@ __all__ = ['QiskitChemistryError', 'QMolecule', + 'BosonicOperator', 'FermionicOperator', 'MP2Info', 'get_qiskit_chemistry_logging', diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 862d04d0e9..ba54275549 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -1,128 +1,114 @@ # -*- coding: utf-8 -*- -# Copyright 2018 IBM. +# This code is part of Qiskit. # -# Licensed under the Apache License, Version 2.0 (the "License"); -# you may not use this file except in compliance with the License. -# You may obtain a copy of the License at +# (C) Copyright IBM 2020. # -# http://www.apache.org/licenses/LICENSE-2.0 +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. # -# Unless required by applicable law or agreed to in writing, software -# distributed under the License is distributed on an "AS IS" BASIS, -# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. -# See the License for the specific language governing permissions and -# limitations under the License. -# ============================================================================= +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. +""" Bosonic Operator. """ + +import copy import logging +from typing import List, Tuple import numpy as np -import copy + from qiskit.quantum_info import Pauli from qiskit.aqua.operators import WeightedPauliOperator logger = logging.getLogger(__name__) -class BosonicOperator(object): - """ - A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. + +class BosonicOperator: + """ A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. References: - - *Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336.* - - *McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735.* - - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* + + - *Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336.* + - *McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735.* + - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* """ - def __init__(self, h: np.ndarray, basis: list): + def __init__(self, h: np.ndarray, basis: List[int]) -> None: """ - | The Bosonic operator in this class is written in the n-mode second quantization format - | (Eq. 10 in Ref. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.) - | The second quantization operators act on a given modal in a given mode. - | self._degree is the truncation degree of the expansion (n). + The Bosonic operator in this class is written in the n-mode second quantization format + (Eq. 10 in Ref. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.) + The second quantization operators act on a given modal in a given mode. + self._degree is the truncation degree of the expansion (n). Args: - h: Matrix elements for the n-body expansion. The format is as follows: - h is a self._degree (n) dimensional array. - For each degree n, h[n] contains the list [[indices,coef]_0, [indices, coef]_1, ...] - where the indices is a n-entry list and each entry is of the shape [mode, modal1, modal2] - which define the indices of the corresponding raising (mode, modal1) and - lowering (mode, modal2) operators. - - basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4]. - """ - + h: Matrix elements for the n-body expansion. The format is as follows: + h is a self._degree (n) dimensional array. For each degree n, h[n] contains + the list [[indices, coeff]_0, [indices, coeff]_1, ...] + where the indices is a n-entry list and each entry is of the + shape [mode, modal1, modal2] which define the indices of the corresponding raising + (mode, modal1) and lowering (mode, modal2) operators. + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4]. + """ self._basis = basis self._degree = len(h) self._num_modes = len(basis) - self._h = h + self._h_mat = h self._num_qubits = self.count_qubits(basis) - - def count_qubits(self, basis: list): - - """ - - Number of qubits counter + def count_qubits(self, basis: List[int]) -> int: + """ Number of qubits counter. Args: basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4]. - - Returns: the number of qubits (int) + with 4 modals per mode basis = [4,4,4]. + Returns: + The number of qubits """ - num_qubits = 0 for i in basis: - num_qubits+=i + num_qubits += i return num_qubits - - def direct_mapping(self, n: int): - - """ - - performs the transformation: a[i] = IIXIII +- iIIYIII + def direct_mapping(self, n: int) -> List[Tuple[Pauli, Pauli]]: + """ Performs the transformation: a[i] = IIXIII +- iIIYIII. Args: n: number of qubits - Returns: a list of pauli operators - + Returns: + A list of pauli operators """ - - a = [] + paulis = [] for i in range(n): - a_z = np.asarray([0] * i + [0] + [0] * (n - i - 1), dtype=np.bool) a_x = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) b_z = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) b_x = np.asarray([0] * i + [1] + [0] * (n - i - 1), dtype=np.bool) - a.append((Pauli(a_z, a_x), Pauli(b_z, b_x))) + paulis.append((Pauli(a_z, a_x), Pauli(b_z, b_x))) - return a + return paulis - - def one_body_mapping(self, h1_ij_aij: list): - """ - Subroutine for one body mapping. + def one_body_mapping(self, h1_ij_aij: Tuple[float, Pauli, Pauli]) -> WeightedPauliOperator: + """ Subroutine for one body mapping. Args: h1_ij_aij: value of h1 at index (i,j), pauli at index i, pauli at index j Returns: - Operator: Operator for those paulis + Operator for those paulis """ - h1_ij, a_i, a_j = h1_ij_aij pauli_list = [] for alpha in range(2): @@ -136,54 +122,45 @@ def one_body_mapping(self, h1_ij_aij: list): return op - - def extend(self, list1: list, list2: list): - - """ - - concatenates the paulis for different modes together + def extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Pauli]]) \ + -> List[Tuple[float, Pauli]]: + """ Concatenates the paulis for different modes together Args: list1: list of paulis for the first mode list2: list of paulis for the second mode - Returns: the list of concatenated paulis - + Returns: + The list of concatenated paulis """ - final_list = [] for pauli1 in list1: for pauli2 in list2: - p1 = copy.deepcopy(pauli1[1]) - p2 = copy.deepcopy(pauli2[1]) - p1.insert_paulis(paulis=p2) - coef = pauli1[0]*pauli2[0] - final_list.append([coef, p1]) + p1c = copy.deepcopy(pauli1[1]) + p2c = copy.deepcopy(pauli2[1]) + p1c.insert_paulis(paulis=p2c) + coeff = pauli1[0]*pauli2[0] + final_list.append((coeff, p1c)) return final_list - - def combine(self, modes: list, paulis: list, coef: float): - - """ - - Combines the paulis of each mode together in one WeightedPauliOperator + def combine(self, modes: List[int], paulis: List[Pauli], coeff: float) -> WeightedPauliOperator: + """ Combines the paulis of each mode together in one WeightedPauliOperator. Args: modes: list with the indices of the modes to be combined paulis: list containing the list of paulis for each mode - coef: coefficient multiplying the term - - Returns: a WeightedPauliOperator acting on the modes given in argument + coeff: coefficient multiplying the term + Returns: + WeightedPauliOperator acting on the modes given in argument """ - - m=0 + m = 0 idx = 0 if m in modes: pauli_list = paulis[idx] - idx+=1 + idx += 1 else: a_z = np.asarray([0] * self._basis[m], dtype=np.bool) a_x = np.asarray([0] * self._basis[m], dtype=np.bool) @@ -192,7 +169,7 @@ def combine(self, modes: list, paulis: list, coef: float): for m in range(1, self._num_modes): if m in modes: new_list = paulis[idx] - idx+=1 + idx += 1 else: a_z = np.asarray([0] * self._basis[m], dtype=np.bool) a_x = np.asarray([0] * self._basis[m], dtype=np.bool) @@ -200,43 +177,45 @@ def combine(self, modes: list, paulis: list, coef: float): pauli_list = self.extend(pauli_list, new_list) for pauli in pauli_list: - pauli[0] = coef*pauli[0] + pauli[0] = coeff*pauli[0] return WeightedPauliOperator(pauli_list) + def mapping(self, qubit_mapping: str = 'direct', + threshold: float = 1e-8) -> WeightedPauliOperator: + """ Maps a bosonic operator into a qubit operator. - def mapping(self, qubit_mapping: str, threshold:float = 1e-7): - - """ - Maps a bosonic operator into a qubit operator Args: - qubit_mapping: a string giving the type of mapping (only the direct mapping in implemented at this point) + qubit_mapping: a string giving the type of mapping (only the 'direct' mapping is + implemented at this point) threshold: threshold to chop the low contribution paulis - Returns: a qubit operator + Returns: + A qubit operator + Raises: + ValueError: If requested mapping is not supported """ - qubit_op = WeightedPauliOperator([]) - a = [] + pau = [] for mode in range(self._num_modes): - a.append(self.direct_mapping(self._basis[mode])) + pau.append(self.direct_mapping(self._basis[mode])) if qubit_mapping == 'direct': for deg in range(self._degree): - for element in self._h[deg]: + for element in self._h_mat[deg]: paulis = [] modes = [] - coef = element[1] - for d in range(deg+1): - m, bf1, bf2 = element[0][d] + coeff = element[1] + for i in range(deg+1): + m, bf1, bf2 = element[0][i] modes.append(m) - paulis.append((self.one_body_mapping([1, a[m][bf1], a[m][bf2]])).paulis) + paulis.append((self.one_body_mapping((1, pau[m][bf1], pau[m][bf2]))).paulis) - qubit_op += self.combine(modes, paulis, coef) + qubit_op += self.combine(modes, paulis, coeff) qubit_op.chop(threshold) @@ -244,9 +223,3 @@ def mapping(self, qubit_mapping: str, threshold:float = 1e-7): raise ValueError('Only the direct mapping is implemented') return qubit_op - - - - - - From f7d580d176495405c438956090db625b42d850df Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 16 Jul 2020 09:13:12 +0200 Subject: [PATCH 04/50] check the typeints --- qiskit/chemistry/bosonic_operator.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index ba54275549..584290fb31 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -144,7 +144,7 @@ def extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Paul return final_list - def combine(self, modes: List[int], paulis: List[Pauli], coeff: float) -> WeightedPauliOperator: + def combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], coeff: float) -> WeightedPauliOperator: """ Combines the paulis of each mode together in one WeightedPauliOperator. Args: From 165c037865998f80f685327771a5c852f455d6a5 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 16 Jul 2020 18:13:12 +0200 Subject: [PATCH 05/50] solved the immutable tuple problem --- qiskit/chemistry/bosonic_operator.py | 39 ++++++++-------------------- 1 file changed, 11 insertions(+), 28 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 584290fb31..95998192ad 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -60,25 +60,7 @@ def __init__(self, h: np.ndarray, basis: List[int]) -> None: self._num_modes = len(basis) self._h_mat = h - self._num_qubits = self.count_qubits(basis) - - def count_qubits(self, basis: List[int]) -> int: - """ Number of qubits counter. - - Args: - basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4]. - - Returns: - The number of qubits - """ - num_qubits = 0 - for i in basis: - num_qubits += i - - return num_qubits - - def direct_mapping(self, n: int) -> List[Tuple[Pauli, Pauli]]: + def _direct_mapping(self, n: int) -> List[Tuple[Pauli, Pauli]]: """ Performs the transformation: a[i] = IIXIII +- iIIYIII. Args: @@ -100,7 +82,7 @@ def direct_mapping(self, n: int) -> List[Tuple[Pauli, Pauli]]: return paulis - def one_body_mapping(self, h1_ij_aij: Tuple[float, Pauli, Pauli]) -> WeightedPauliOperator: + def _one_body_mapping(self, h1_ij_aij: Tuple[float, Pauli, Pauli]) -> WeightedPauliOperator: """ Subroutine for one body mapping. Args: @@ -122,7 +104,7 @@ def one_body_mapping(self, h1_ij_aij: Tuple[float, Pauli, Pauli]) -> WeightedPau return op - def extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Pauli]]) \ + def _extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Pauli]]) \ -> List[Tuple[float, Pauli]]: """ Concatenates the paulis for different modes together @@ -144,7 +126,7 @@ def extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Paul return final_list - def combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], coeff: float) -> WeightedPauliOperator: + def _combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], coeff: float) -> WeightedPauliOperator: """ Combines the paulis of each mode together in one WeightedPauliOperator. Args: @@ -174,12 +156,13 @@ def combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], coe a_z = np.asarray([0] * self._basis[m], dtype=np.bool) a_x = np.asarray([0] * self._basis[m], dtype=np.bool) new_list = [[1, Pauli(a_z, a_x)]] - pauli_list = self.extend(pauli_list, new_list) + pauli_list = self._extend(pauli_list, new_list) + new_pauli_list = [] for pauli in pauli_list: - pauli[0] = coeff*pauli[0] + new_pauli_list.append([coeff * pauli[0], pauli[1]]) - return WeightedPauliOperator(pauli_list) + return WeightedPauliOperator(new_pauli_list) def mapping(self, qubit_mapping: str = 'direct', threshold: float = 1e-8) -> WeightedPauliOperator: @@ -200,7 +183,7 @@ def mapping(self, qubit_mapping: str = 'direct', pau = [] for mode in range(self._num_modes): - pau.append(self.direct_mapping(self._basis[mode])) + pau.append(self._direct_mapping(self._basis[mode])) if qubit_mapping == 'direct': @@ -213,9 +196,9 @@ def mapping(self, qubit_mapping: str = 'direct', for i in range(deg+1): m, bf1, bf2 = element[0][i] modes.append(m) - paulis.append((self.one_body_mapping((1, pau[m][bf1], pau[m][bf2]))).paulis) + paulis.append((self._one_body_mapping((1, pau[m][bf1], pau[m][bf2]))).paulis) - qubit_op += self.combine(modes, paulis, coeff) + qubit_op += self._combine(modes, paulis, coeff) qubit_op.chop(threshold) From fb20e323e9e9aaeeb155418af89e62a3ee9f3866 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Fri, 17 Jul 2020 17:02:28 +0200 Subject: [PATCH 06/50] uvcc variational form --- .../components/variational_forms/__init__.py | 3 +- .../components/variational_forms/uvcc.py | 278 ++++++++++++++++++ 2 files changed, 280 insertions(+), 1 deletion(-) create mode 100644 qiskit/chemistry/components/variational_forms/uvcc.py diff --git a/qiskit/chemistry/components/variational_forms/__init__.py b/qiskit/chemistry/components/variational_forms/__init__.py index 91ab0fb7e5..739b3e3f45 100644 --- a/qiskit/chemistry/components/variational_forms/__init__.py +++ b/qiskit/chemistry/components/variational_forms/__init__.py @@ -32,5 +32,6 @@ """ from .uccsd import UCCSD +from .uvcc import UVCC -__all__ = ['UCCSD'] +__all__ = ['UCCSD', 'UVCC'] diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py new file mode 100644 index 0000000000..ef8c767bb0 --- /dev/null +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -0,0 +1,278 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. +""" +This trial wavefunction is a Unitary Vibrational Coupled-Cluster Single and Double excitations +variational form. +For more information, see Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. +""" + +import logging +import sys + +import numpy as np +from typing import Optional, List, Tuple +from qiskit import QuantumRegister, QuantumCircuit +from qiskit.tools import parallel_map +from qiskit.tools.events import TextProgressBar + +from qiskit.aqua import aqua_globals +from qiskit.aqua.operators import WeightedPauliOperator +from qiskit.aqua.components.initial_states import InitialState +from qiskit.aqua.components.variational_forms import VariationalForm +from qiskit.chemistry.bosonic_operator import BosonicOperator + +logger = logging.getLogger(__name__) + + +class UVCC(VariationalForm): + """ + This trial wavefunction is a Unitary Vibrational Coupled-Cluster Single and Double excitations + variational form. + For more information, see Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + """ + + def __init__(self, num_qubits: int, + basis: List[int], + degrees: List[int], + depth: int = 1, + excitations: List[List[int]] = None, + initial_state: Optional[InitialState] =None, + qubit_mapping: str ='direct', + num_time_slices: int =1, + shallow_circuit_concat: bool =True): + """Constructor. + + Args: + num_qubits: number of qubits + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4] + degrees: degree of excitation to be included (for single and double excitations degrees=[0,1]) + depth: number of replica of basic module + excitations: index of the excitations to be included in the circuit. Can be provided or not. + If not the default is to compute all singles and doubles. + initial_state: An initial state object. + qubit_mapping: the qubits mapping type. Only 'direct' is supported at the moment. + num_time_slices: parameters for dynamics. + shallow_circuit_concat: indicate whether to use shallow (cheap) mode for + circuit concatenation + """ + + self._num_qubits = num_qubits + self._num_modes = len(basis) + self._basis = basis + self._depth = depth + self._initial_state = initial_state + self._qubit_mapping = qubit_mapping + self._num_time_slices = num_time_slices + if excitations == None: + self._excitations = UVCC.compute_excitation_lists(basis, degrees) + else: + self._excitations=excitations + + self._hopping_ops, self._num_parameters = self._build_hopping_operators() + self._bounds = [(-np.pi, np.pi) for _ in range(self._num_parameters)] + + self._logging_construct_circuit = True + self._shallow_circuit_concat = shallow_circuit_concat + + + def _build_hopping_operators(self): + from .uvcc import UVCC + + if logger.isEnabledFor(logging.DEBUG): + TextProgressBar(sys.stderr) + + results = parallel_map(UVCC._build_hopping_operator, self._excitations, + task_args=(self._basis, 'direct'), + num_processes=aqua_globals.num_processes) + hopping_ops = [qubit_op for qubit_op in results if qubit_op is not None] + num_parameters = len(hopping_ops) * self._depth + + return hopping_ops, num_parameters + + @staticmethod + def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: str): + """ + Builds a hopping operator given the list of indices (index) that is a single, a double or a higher order + excitation. + + Args: + index: the indexes defining the excitation + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4] + qubit_mapping: the qubits mapping type. Only 'direct' is supported at the moment. + + Returns: a QubitOperator object corresponding to the hopping operator + + """ + + degree = len(index) + h = [] + for deg in range(degree): + h.append([]) + + tmp = [] + tmpdag = [] + for i in range(len(index))[::-1]: + tmp.append(index[i]) + tmpdag.append([index[i][0], index[i][2], index[i][1]]) + + h[-1].append([tmp,1]) + h[-1].append([tmpdag,-1]) + + dummpy_op = BosonicOperator(h, basis) + qubit_op = dummpy_op.mapping(qubit_mapping) + if len(qubit_op.paulis) == 0: + qubit_op=None + + return qubit_op + + + def construct_circuit(self, parameters: np.ndarray, q: QuantumRegister=None): + """Construct the variational form, given its parameters. + + Args: + parameters: circuit parameters + q: Quantum Register for the circuit. + + Returns: + Qauntum Circuit a quantum circuit with given `parameters` + + Raises: + ValueError: the number of parameters is incorrect. + """ + + if len(parameters) != self._num_parameters: + raise ValueError('The number of parameters has to be {}'.format(self._num_parameters)) + + if q is None: + q = QuantumRegister(self._num_qubits, name='q') + if self._initial_state is not None: + circuit = self._initial_state.construct_circuit('circuit', q) + else: + circuit = QuantumCircuit(q) + + if logger.isEnabledFor(logging.DEBUG) and self._logging_construct_circuit: + logger.debug("Evolving hopping operators:") + TextProgressBar(sys.stderr) + self._logging_construct_circuit = False + + num_excitations = len(self._hopping_ops) + + results = parallel_map(UVCC._construct_circuit_for_one_excited_operator, + [(self._hopping_ops[index % num_excitations], parameters[index]) + for index in range(self._depth * num_excitations)], + task_args=(q, self._num_time_slices), + num_processes=aqua_globals.num_processes) + for qc in results: + if self._shallow_circuit_concat: + circuit.data += qc.data + else: + circuit += qc + + return circuit + + + @staticmethod + def _construct_circuit_for_one_excited_operator(qubit_op_and_param: Tuple[WeightedPauliOperator, float], + qr: QuantumRegister, num_time_slices: int): + #List[Union[WeightedPauliOperator + """ Construct the circuit building block corresponding to one excitation operator + + Args: + qubit_op_and_param: list containing the qubit operator and the parameter + qr: the quantum register to build the circuit on + num_time_slices: the number of time the building block should be added, this should be set to 1 + + Returns: QuantumCircuit the quantum circuit + + """ + qubit_op, param = qubit_op_and_param + qc = qubit_op.evolve(state_in=None, evo_time=param * -1j, num_time_slices=num_time_slices, quantum_registers=qr) + + return qc + + + @staticmethod + def compute_excitation_lists(basis: List[int], degrees: List[int]): + """Compute the list with all possible excitation for given orders + + Args: + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4] + degrees: degree of excitation to be included (for single and double excitations degrees=[0,1]) + + Returns: List of excitation indexes in terms of modes and modals + + """ + + excitation_list = [] + + def combine_modes(modes, tmp, results, degree): + + if degree>=0: + for m in range(len(modes)): + combine_modes(modes[m+1:], tmp+[modes[m]], results, degree-1) + else: + results.append(tmp) + + def indexes(excitations, results, modes, n, basis): + if n >= 0: + for j in range(1, basis[modes[n]]): + indexes(excitations + [[modes[n], 0, j]], results, modes, n - 1, basis) + else: + results.append(excitations) + + for degree in degrees: + if degree >= len(basis): + raise ValueError('The degree of excitation cannot be greater than the number of modes') + + combined_modes = [] + modes = [] + for i in range(len(basis)): + modes.append(i) + + combine_modes(modes, [], combined_modes, degree) + + for element in combined_modes: + indexes([],excitation_list,element,len(element)-1,basis) + + return excitation_list + + def excitations_in_qubit_format(self): + """Gives the list of excitation indexes in terms of qubit indexes rather than in modes and modals + + Returns: List of excitation indexes + + """ + + result = [] + + for excitation in self._excitations: + + dummy_ex = [] + for element in excitation: + q_count = 0 + for idx in range(element[0]): + q_count+=self._basis[idx] + + dummy_ex.append(q_count+element[1]) + dummy_ex.append(q_count+element[2]) + + dummy_ex.sort() + result.append(dummy_ex) + + return result + + From 3d9bbe80f0c9af4599d41e0bfa7ac479773c337b Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Sat, 18 Jul 2020 09:08:17 +0200 Subject: [PATCH 07/50] added the Compact Heuristic for Chemistry --- .../components/variational_forms/__init__.py | 5 +- .../components/variational_forms/chc.py | 179 ++++++++++++++++++ 2 files changed, 183 insertions(+), 1 deletion(-) create mode 100644 qiskit/chemistry/components/variational_forms/chc.py diff --git a/qiskit/chemistry/components/variational_forms/__init__.py b/qiskit/chemistry/components/variational_forms/__init__.py index 739b3e3f45..8c2b188a94 100644 --- a/qiskit/chemistry/components/variational_forms/__init__.py +++ b/qiskit/chemistry/components/variational_forms/__init__.py @@ -29,9 +29,12 @@ :nosignatures: UCCSD + UVCC + CHC """ from .uccsd import UCCSD from .uvcc import UVCC +from .chc import CHC -__all__ = ['UCCSD', 'UVCC'] +__all__ = ['UCCSD', 'UVCC', 'CHC'] diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py new file mode 100644 index 0000000000..115136888c --- /dev/null +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -0,0 +1,179 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. +""" +This trial wavefunction is the Compact Heuristic for Chemistry as defined +in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. It aims at approximating +the UCC Ansatz for a lower CNOT count. It is not particle number conserving and the accuracy +of the approximation decreases with the number of excitations. +""" + +import numpy as np +from typing import List +from qiskit import QuantumRegister, QuantumCircuit + +from qiskit.aqua.components.variational_forms import VariationalForm +from qiskit.aqua.components.initial_states import InitialState + + +class CHC(VariationalForm): + """ + This trial wavefunction is the Compact Heuristic for Chemistry as defined + in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. It aims at approximating + the UCC Ansatz for a lower CNOT count. It is not particle number conserving and the accuracy + of the approximation decreases with the number of excitations. + """ + + def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, excitations: List[List[int]]=None, + entangler_map:List[int]=None, entanglement:str='full', initial_state:InitialState=None): + + self._num_qubits = num_qubits + self._depth = depth + self._excitations = None + self._entangler_map = None + self._initial_state = None + self._ladder = ladder + self._num_parameters = len(excitations)*depth + self._excitations = excitations + self._bounds = [(-np.pi, np.pi)] * self._num_parameters + self._num_qubits = num_qubits + if entangler_map is None: + self._entangler_map = VariationalForm.get_entangler_map(entanglement, num_qubits) + else: + self._entangler_map = VariationalForm.validate_entangler_map(entangler_map, num_qubits) + self._initial_state = initial_state + + def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): + """ + Construct the variational form, given its parameters. + + Args: + parameters: circuit parameters + q: Quantum Register for the circuit. + + Returns: + QuantumCircuit: a quantum circuit with given `parameters` + + Raises: + ValueError: the number of parameters is incorrect. + ValueError: only supports single and double excitations at the moment. + """ + + if len(parameters) != self._num_parameters: + raise ValueError('The number of parameters has to be {}'.format(self._num_parameters)) + + if q is None: + q = QuantumRegister(self._num_qubits, name='q') + if self._initial_state is not None: + circuit = self._initial_state.construct_circuit('circuit', q) + else: + circuit = QuantumCircuit(q) + + + count = 0 + for d in range(self._depth): + for idx in self._excitations: + + if len(idx)==2: + + i = idx[0] + r = idx[1] + + circuit.u1(-parameters[count] / 4 + np.pi / 4, q[i]) + circuit.u1(-parameters[count] / 4 - np.pi / 4, q[r]) + + circuit.h(q[i]) + circuit.h(q[r]) + + if self._ladder: + for qubit in range(i, r): + circuit.cx(q[qubit], q[qubit + 1]) + else: + circuit.cx(q[i], q[r]) + + + circuit.u1(parameters[count], q[r]) + + + if self._ladder: + for qubit in range(r, i, -1): + circuit.cx(q[qubit - 1], q[qubit]) + else: + circuit.cx(q[i], q[r]) + + circuit.h(q[i]) + circuit.h(q[r]) + + circuit.u1(-parameters[count] / 4 - np.pi / 4, q[i]) + circuit.u1(-parameters[count] / 4 + np.pi / 4, q[r]) + + + elif len(idx)==4: + + i = idx[0] + r = idx[1] + j = idx[2] + s = idx[3] + + circuit.u1(-np.pi / 2, q[r]) + + circuit.h(q[i]) + circuit.h(q[r]) + circuit.h(q[j]) + circuit.h(q[s]) + + if self._ladder: + for qubit in range(i, r): + circuit.cx(q[qubit], q[qubit+1]) + circuit.barrier(q[qubit], q[qubit+1]) + else: + circuit.cx(q[i], q[r]) + circuit.cx(q[r], q[j]) + if self._ladder: + for qubit in range(j, s): + circuit.cx(q[qubit], q[qubit+1]) + circuit.barrier(q[qubit], q[qubit + 1]) + else: + circuit.cx(q[j],q[s]) + + circuit.u1(parameters[count], q[s]) + + if self._ladder: + for qubit in range(s, j, -1): + circuit.cx(q[qubit-1], q[qubit]) + circuit.barrier(q[qubit-1], q[qubit]) + else: + circuit.cx(q[j], q[s]) + circuit.cx(q[r], q[j]) + if self._ladder: + for qubit in range(r, i, -1): + circuit.cx(q[qubit-1], q[qubit]) + circuit.barrier(q[qubit - 1], q[qubit]) + else: + circuit.cx(q[i], q[r]) + + circuit.h(q[i]) + circuit.h(q[r]) + circuit.h(q[j]) + circuit.h(q[s]) + + circuit.u1(-parameters[count] / 2 + np.pi / 2, q[i]) + circuit.u1(-parameters[count] / 2 + np.pi, q[r]) + + else: + raise ValueError('Limited to single and double excitations, higher order is not implemented') + + count += 1 + + return circuit + From 6e32b0c517a8c179187ffcfa5119ecef69ffa0dc Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Sat, 18 Jul 2020 10:21:01 +0200 Subject: [PATCH 08/50] added a print function for looking at the relevant exact states --- qiskit/chemistry/bosonic_operator.py | 46 ++++++++++++------- .../components/initial_states/v_modes.py | 0 2 files changed, 30 insertions(+), 16 deletions(-) create mode 100644 qiskit/chemistry/components/initial_states/v_modes.py diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 95998192ad..66a5d3087f 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -1,19 +1,3 @@ -# -*- coding: utf-8 -*- - -# This code is part of Qiskit. -# -# (C) Copyright IBM 2020. -# -# This code is licensed under the Apache License, Version 2.0. You may -# obtain a copy of this license in the LICENSE.txt file in the root directory -# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. -# -# Any modifications or derivative works of this code must retain this -# copyright notice, and modified files need to carry a notice indicating -# that they have been altered from the originals. - -""" Bosonic Operator. """ - import copy import logging from typing import List, Tuple @@ -206,3 +190,33 @@ def mapping(self, qubit_mapping: str = 'direct', raise ValueError('Only the direct mapping is implemented') return qubit_op + + def print_exact_states(self, vecs:np.ndarray, energies:np.ndarray, threshold:float=1e-3): + + for v in range(len(vecs)): + vec = vecs[v] + new_vec = np.zeros(len(vec), dtype=np.complex64) + for i in range(len(vec)): + if np.real(np.conj(vec[i]) * vec[i]) > threshold: + new_vec[i] = vec[i] + + indices = np.nonzero(new_vec)[0] + printmsg = True + for i in indices: + bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), dtype='S1').astype(int) + count = 0 + nq = 0 + for m in range(self._num_modes): + sub_bin = bin_i[nq:nq + self._basis[m]] + occ_i = 0 + for idx_i in sub_bin: + occ_i += idx_i + if occ_i != 1: + break + count += 1 + nq += self._basis[m] + if count == self._num_modes: + if printmsg: + print('\n -', v, energies[v]) + printmsg = False + print(vec[i], np.binary_repr(i, width=sum(self._basis))) \ No newline at end of file diff --git a/qiskit/chemistry/components/initial_states/v_modes.py b/qiskit/chemistry/components/initial_states/v_modes.py new file mode 100644 index 0000000000..e69de29bb2 From 68ae0bcb5b35954f81a19cd24bd5bbcf5eb06500 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Sat, 18 Jul 2020 10:22:10 +0200 Subject: [PATCH 09/50] added the support_parametrized_circuit flag. at the moment uvcc and chc don't support it. --- qiskit/chemistry/components/variational_forms/chc.py | 1 + qiskit/chemistry/components/variational_forms/uvcc.py | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 115136888c..2200e8e63f 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -52,6 +52,7 @@ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, excit else: self._entangler_map = VariationalForm.validate_entangler_map(entangler_map, num_qubits) self._initial_state = initial_state + self._support_parameterized_circuit = False def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): """ diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index ef8c767bb0..3804e4f9f2 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -85,7 +85,7 @@ def __init__(self, num_qubits: int, self._logging_construct_circuit = True self._shallow_circuit_concat = shallow_circuit_concat - + self._support_parameterized_circuit = False def _build_hopping_operators(self): from .uvcc import UVCC From dd14a7bd945f74c88f17e219842ffc60cdc9b6fb Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Sat, 18 Jul 2020 10:22:55 +0200 Subject: [PATCH 10/50] added the vModes initial state --- .../components/initial_states/__init__.py | 4 +- .../components/initial_states/v_modes.py | 103 ++++++++++++++++++ 2 files changed, 106 insertions(+), 1 deletion(-) diff --git a/qiskit/chemistry/components/initial_states/__init__.py b/qiskit/chemistry/components/initial_states/__init__.py index ec9be00860..d3daecac0d 100644 --- a/qiskit/chemistry/components/initial_states/__init__.py +++ b/qiskit/chemistry/components/initial_states/__init__.py @@ -29,9 +29,11 @@ :nosignatures: HartreeFock + vModes """ from .hartree_fock import HartreeFock +from .v_modes import vModes -__all__ = ['HartreeFock'] +__all__ = ['HartreeFock', 'vModes'] \ No newline at end of file diff --git a/qiskit/chemistry/components/initial_states/v_modes.py b/qiskit/chemistry/components/initial_states/v_modes.py index e69de29bb2..d40ca91275 100644 --- a/qiskit/chemistry/components/initial_states/v_modes.py +++ b/qiskit/chemistry/components/initial_states/v_modes.py @@ -0,0 +1,103 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. +"""Initial state for vibrational modes. Creates an occupation number + vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ + +import logging + +import numpy as np +from typing import List +from qiskit import QuantumRegister, QuantumCircuit + +from qiskit.aqua.components.initial_states import InitialState + +logger = logging.getLogger(__name__) + + +class vModes(InitialState): + """Initial state for vibrational modes. Creates an occupation number + vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ + + def __init__(self, basis:List[int]): + """Constructor. + + Args: + basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system + with 4 modals per mode basis = [4,4,4] + """ + + self._basis = basis + self._num_qubits = sum(basis) + + self._bitstr = self._build_bitstr() + + + + def _build_bitstr(self): + + bitstr = np.zeros(self._num_qubits, np.bool) + count = 0 + for i in range(len(self._basis)): + bitstr[self._num_qubits-count-1] = True + count += self._basis[i] + + return bitstr + + def construct_circuit(self, mode:str = 'circuit', register:QuantumRegister=None): + """ + Construct the circuit of desired initial state. + + Args: + mode: `vector` or `circuit`. The `vector` mode produces the vector. + While the `circuit` constructs the quantum circuit corresponding that + vector. + register (QuantumRegister): register for circuit construction. + + Returns: + QuantumCircuit or numpy.ndarray: statevector. + + Raises: + ValueError: when mode is not 'vector' or 'circuit'. + """ + if self._bitstr is None: + self._build_bitstr() + if mode == 'vector': + state = 1.0 + one = np.asarray([0.0, 1.0]) + zero = np.asarray([1.0, 0.0]) + for k in self._bitstr[::-1]: + state = np.kron(one if k else zero, state) + return state + elif mode == 'circuit': + if register is None: + register = QuantumRegister(self._num_qubits, name='q') + quantum_circuit = QuantumCircuit(register) + for qubit_idx, bit in enumerate(self._bitstr[::-1]): + if bit: + quantum_circuit.u3(np.pi, 0.0, np.pi, register[qubit_idx]) + return quantum_circuit + else: + raise ValueError('Mode should be either "vector" or "circuit"') + + @property + def bitstr(self): + """Getter of the bit string represented the statevector. + Returns: numpy.ndarray containing the bitstring representation + + """ + if self._bitstr is None: + self._build_bitstr() + return self._bitstr From 23d5f40345255425bb8de0a3f3395a3ae3976332 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Tue, 21 Jul 2020 08:37:40 +0200 Subject: [PATCH 11/50] re-added copyright and module docstring --- qiskit/chemistry/bosonic_operator.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 66a5d3087f..549d9fb5eb 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -1,3 +1,24 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. +""" A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. + + References: + + - *Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336.* + - *McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735.* + - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* +""" import copy import logging from typing import List, Tuple From a399b7d11a5b9f5694aeeef9c1f522900a381475 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Tue, 21 Jul 2020 08:46:38 +0200 Subject: [PATCH 12/50] docstring for print_exact_state module and break lines --- qiskit/chemistry/bosonic_operator.py | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 549d9fb5eb..eaa52b4940 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -131,7 +131,8 @@ def _extend(self, list1: List[Tuple[float, Pauli]], list2: List[Tuple[float, Pau return final_list - def _combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], coeff: float) -> WeightedPauliOperator: + def _combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], + coeff: float) -> WeightedPauliOperator: """ Combines the paulis of each mode together in one WeightedPauliOperator. Args: @@ -201,7 +202,8 @@ def mapping(self, qubit_mapping: str = 'direct', for i in range(deg+1): m, bf1, bf2 = element[0][i] modes.append(m) - paulis.append((self._one_body_mapping((1, pau[m][bf1], pau[m][bf2]))).paulis) + paulis.append((self._one_body_mapping((1, pau[m][bf1], + pau[m][bf2]))).paulis) qubit_op += self._combine(modes, paulis, coeff) @@ -213,6 +215,14 @@ def mapping(self, qubit_mapping: str = 'direct', return qubit_op def print_exact_states(self, vecs:np.ndarray, energies:np.ndarray, threshold:float=1e-3): + """ + prints the relevant states (the ones with the correct symmetries) out of a list of states + that are usually obtained with an exact eigensolver. + Args: + vecs: contains all the states + energies: contains all the corresponding energies + threshold: threshold for showing the differenc configurations of a state + """ for v in range(len(vecs)): vec = vecs[v] @@ -224,7 +234,8 @@ def print_exact_states(self, vecs:np.ndarray, energies:np.ndarray, threshold:flo indices = np.nonzero(new_vec)[0] printmsg = True for i in indices: - bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), dtype='S1').astype(int) + bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), + dtype='S1').astype(int) count = 0 nq = 0 for m in range(self._num_modes): From 82305eaac1f1e6718d784a6632e1b80d5b5470ac Mon Sep 17 00:00:00 2001 From: woodsp Date: Tue, 21 Jul 2020 17:50:26 -0400 Subject: [PATCH 13/50] Fix lint issues --- qiskit/chemistry/bosonic_operator.py | 33 ++--- .../components/initial_states/__init__.py | 6 +- .../components/initial_states/v_modes.py | 36 +++-- .../components/variational_forms/chc.py | 52 ++++--- .../components/variational_forms/uvcc.py | 127 +++++++++--------- 5 files changed, 131 insertions(+), 123 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index eaa52b4940..514d14c8e1 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -2,7 +2,7 @@ # This code is part of Qiskit. # -# (C) Copyright IBM 2018, 2020. +# (C) Copyright IBM 2020. # # This code is licensed under the Apache License, Version 2.0. You may # obtain a copy of this license in the LICENSE.txt file in the root directory @@ -11,14 +11,9 @@ # Any modifications or derivative works of this code must retain this # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" A set of functions to map bosonic Hamiltonians to qubit Hamiltonians. - References: +""" Bosonic Operator """ - - *Veis Libor, et al., International Journal of Quantum Chemistry 116.18 (2016): 1328-1336.* - - *McArdle Sam, et al., Chemical science 10.22 (2019): 5725-5735.* - - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* -""" import copy import logging from typing import List, Tuple @@ -214,22 +209,22 @@ def mapping(self, qubit_mapping: str = 'direct', return qubit_op - def print_exact_states(self, vecs:np.ndarray, energies:np.ndarray, threshold:float=1e-3): + def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: float = 1e-3): """ - prints the relevant states (the ones with the correct symmetries) out of a list of states + Prints the relevant states (the ones with the correct symmetries) out of a list of states that are usually obtained with an exact eigensolver. + Args: vecs: contains all the states energies: contains all the corresponding energies - threshold: threshold for showing the differenc configurations of a state + threshold: threshold for showing the different configurations of a state """ - for v in range(len(vecs)): - vec = vecs[v] + for v, vec in enumerate(vecs): new_vec = np.zeros(len(vec), dtype=np.complex64) - for i in range(len(vec)): - if np.real(np.conj(vec[i]) * vec[i]) > threshold: - new_vec[i] = vec[i] + for i, vec_i in enumerate(vec): + if np.real(np.conj(vec_i) * vec_i) > threshold: + new_vec[i] = vec_i indices = np.nonzero(new_vec)[0] printmsg = True @@ -237,18 +232,18 @@ def print_exact_states(self, vecs:np.ndarray, energies:np.ndarray, threshold:flo bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), dtype='S1').astype(int) count = 0 - nq = 0 + nqi = 0 for m in range(self._num_modes): - sub_bin = bin_i[nq:nq + self._basis[m]] + sub_bin = bin_i[nqi:nqi + self._basis[m]] occ_i = 0 for idx_i in sub_bin: occ_i += idx_i if occ_i != 1: break count += 1 - nq += self._basis[m] + nqi += self._basis[m] if count == self._num_modes: if printmsg: print('\n -', v, energies[v]) printmsg = False - print(vec[i], np.binary_repr(i, width=sum(self._basis))) \ No newline at end of file + print(vec[i], np.binary_repr(i, width=sum(self._basis))) diff --git a/qiskit/chemistry/components/initial_states/__init__.py b/qiskit/chemistry/components/initial_states/__init__.py index d3daecac0d..53cc4bd3b6 100644 --- a/qiskit/chemistry/components/initial_states/__init__.py +++ b/qiskit/chemistry/components/initial_states/__init__.py @@ -29,11 +29,11 @@ :nosignatures: HartreeFock - vModes + VModes """ from .hartree_fock import HartreeFock -from .v_modes import vModes +from .v_modes import VModes -__all__ = ['HartreeFock', 'vModes'] \ No newline at end of file +__all__ = ['HartreeFock', 'VModes'] diff --git a/qiskit/chemistry/components/initial_states/v_modes.py b/qiskit/chemistry/components/initial_states/v_modes.py index d40ca91275..de6b0ec20c 100644 --- a/qiskit/chemistry/components/initial_states/v_modes.py +++ b/qiskit/chemistry/components/initial_states/v_modes.py @@ -2,7 +2,7 @@ # This code is part of Qiskit. # -# (C) Copyright IBM 2018, 2020. +# (C) Copyright IBM 2020. # # This code is licensed under the Apache License, Version 2.0. You may # obtain a copy of this license in the LICENSE.txt file in the root directory @@ -11,14 +11,14 @@ # Any modifications or derivative works of this code must retain this # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -"""Initial state for vibrational modes. Creates an occupation number - vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. - e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ + +"""Initial state for vibrational modes. """ import logging +from typing import List import numpy as np -from typing import List + from qiskit import QuantumRegister, QuantumCircuit from qiskit.aqua.components.initial_states import InitialState @@ -26,27 +26,24 @@ logger = logging.getLogger(__name__) -class vModes(InitialState): +class VModes(InitialState): """Initial state for vibrational modes. Creates an occupation number vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ - def __init__(self, basis:List[int]): - """Constructor. - + def __init__(self, basis: List[int]) -> None: + """ Args: basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4] + with 4 modals per mode basis = [4,4,4] """ - + super().__init__() self._basis = basis self._num_qubits = sum(basis) self._bitstr = self._build_bitstr() - - - def _build_bitstr(self): + def _build_bitstr(self) -> np.ndarray: bitstr = np.zeros(self._num_qubits, np.bool) count = 0 @@ -56,14 +53,14 @@ def _build_bitstr(self): return bitstr - def construct_circuit(self, mode:str = 'circuit', register:QuantumRegister=None): + def construct_circuit(self, mode: str = 'circuit', register: QuantumRegister = None) \ + -> QuantumCircuit: """ Construct the circuit of desired initial state. Args: mode: `vector` or `circuit`. The `vector` mode produces the vector. - While the `circuit` constructs the quantum circuit corresponding that - vector. + While the `circuit` constructs the quantum circuit corresponding that vector. register (QuantumRegister): register for circuit construction. Returns: @@ -93,10 +90,11 @@ def construct_circuit(self, mode:str = 'circuit', register:QuantumRegister=None) raise ValueError('Mode should be either "vector" or "circuit"') @property - def bitstr(self): + def bitstr(self) -> np.ndarray: """Getter of the bit string represented the statevector. - Returns: numpy.ndarray containing the bitstring representation + Returns: + numpy.ndarray containing the bitstring representation """ if self._bitstr is None: self._build_bitstr() diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 2200e8e63f..79d369aea0 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -2,7 +2,7 @@ # This code is part of Qiskit. # -# (C) Copyright IBM 2018, 2020. +# (C) Copyright IBM 2020. # # This code is licensed under the Apache License, Version 2.0. You may # obtain a copy of this license in the LICENSE.txt file in the root directory @@ -11,15 +11,13 @@ # Any modifications or derivative works of this code must retain this # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" -This trial wavefunction is the Compact Heuristic for Chemistry as defined -in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. It aims at approximating -the UCC Ansatz for a lower CNOT count. It is not particle number conserving and the accuracy -of the approximation decreases with the number of excitations. -""" + +""" Compact heuristic ansatz for Chemistry """ + +from typing import List, Optional import numpy as np -from typing import List + from qiskit import QuantumRegister, QuantumCircuit from qiskit.aqua.components.variational_forms import VariationalForm @@ -34,9 +32,24 @@ class CHC(VariationalForm): of the approximation decreases with the number of excitations. """ - def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, excitations: List[List[int]]=None, - entangler_map:List[int]=None, entanglement:str='full', initial_state:InitialState=None): + def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, + excitations: Optional[List[List[int]]] = None, + entangler_map: Optional[List[int]] = None, + entanglement: str = 'full', + initial_state: Optional[InitialState] = None) -> None: + """ + + Args: + num_qubits: + depth: + ladder: + excitations: + entangler_map: + entanglement: + initial_state: + """ + super().__init__() self._num_qubits = num_qubits self._depth = depth self._excitations = None @@ -54,7 +67,8 @@ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, excit self._initial_state = initial_state self._support_parameterized_circuit = False - def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): + def construct_circuit(self, parameters: np.ndarray, q: Optional[QuantumRegister] = None) \ + -> QuantumCircuit: """ Construct the variational form, given its parameters. @@ -80,12 +94,11 @@ def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): else: circuit = QuantumCircuit(q) - count = 0 - for d in range(self._depth): + for _ in range(self._depth): for idx in self._excitations: - if len(idx)==2: + if len(idx) == 2: i = idx[0] r = idx[1] @@ -102,10 +115,8 @@ def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): else: circuit.cx(q[i], q[r]) - circuit.u1(parameters[count], q[r]) - if self._ladder: for qubit in range(r, i, -1): circuit.cx(q[qubit - 1], q[qubit]) @@ -118,8 +129,7 @@ def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): circuit.u1(-parameters[count] / 4 - np.pi / 4, q[i]) circuit.u1(-parameters[count] / 4 + np.pi / 4, q[r]) - - elif len(idx)==4: + elif len(idx) == 4: i = idx[0] r = idx[1] @@ -145,7 +155,7 @@ def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): circuit.cx(q[qubit], q[qubit+1]) circuit.barrier(q[qubit], q[qubit + 1]) else: - circuit.cx(q[j],q[s]) + circuit.cx(q[j], q[s]) circuit.u1(parameters[count], q[s]) @@ -172,9 +182,9 @@ def construct_circuit(self, parameters: np.ndarray, q:QuantumRegister=None): circuit.u1(-parameters[count] / 2 + np.pi, q[r]) else: - raise ValueError('Limited to single and double excitations, higher order is not implemented') + raise ValueError('Limited to single and double excitations, ' + 'higher order is not implemented') count += 1 return circuit - diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 3804e4f9f2..401fbc26ed 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -11,17 +11,14 @@ # Any modifications or derivative works of this code must retain this # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" -This trial wavefunction is a Unitary Vibrational Coupled-Cluster Single and Double excitations -variational form. -For more information, see Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. -""" +""" Unitary Vibrational Coupled-Cluster Single and Double excitations variational form. """ import logging import sys +from typing import Optional, List, Tuple import numpy as np -from typing import Optional, List, Tuple + from qiskit import QuantumRegister, QuantumCircuit from qiskit.tools import parallel_map from qiskit.tools.events import TextProgressBar @@ -37,37 +34,39 @@ class UVCC(VariationalForm): """ - This trial wavefunction is a Unitary Vibrational Coupled-Cluster Single and Double excitations - variational form. - For more information, see Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + This trial wavefunction is a Unitary Vibrational Coupled-Cluster Single and Double excitations + variational form. + For more information, see Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. """ def __init__(self, num_qubits: int, basis: List[int], degrees: List[int], depth: int = 1, - excitations: List[List[int]] = None, - initial_state: Optional[InitialState] =None, - qubit_mapping: str ='direct', - num_time_slices: int =1, - shallow_circuit_concat: bool =True): - """Constructor. + excitations: Optional[List[List[int]]] = None, + initial_state: Optional[InitialState] = None, + qubit_mapping: str = 'direct', + num_time_slices: int = 1, + shallow_circuit_concat: bool = True) -> None: + """ Args: num_qubits: number of qubits basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4] - degrees: degree of excitation to be included (for single and double excitations degrees=[0,1]) + with 4 modals per mode basis = [4,4,4] + degrees: degree of excitation to be included (for single and double excitations + degrees=[0,1]) depth: number of replica of basic module - excitations: index of the excitations to be included in the circuit. Can be provided or not. - If not the default is to compute all singles and doubles. + excitations: The excitations to be included in the circuit. + If not provided the default is to compute all singles and doubles. initial_state: An initial state object. qubit_mapping: the qubits mapping type. Only 'direct' is supported at the moment. num_time_slices: parameters for dynamics. shallow_circuit_concat: indicate whether to use shallow (cheap) mode for - circuit concatenation + circuit concatenation """ + super().__init__() self._num_qubits = num_qubits self._num_modes = len(basis) self._basis = basis @@ -75,10 +74,10 @@ def __init__(self, num_qubits: int, self._initial_state = initial_state self._qubit_mapping = qubit_mapping self._num_time_slices = num_time_slices - if excitations == None: + if excitations is None: self._excitations = UVCC.compute_excitation_lists(basis, degrees) else: - self._excitations=excitations + self._excitations = excitations self._hopping_ops, self._num_parameters = self._build_hopping_operators() self._bounds = [(-np.pi, np.pi) for _ in range(self._num_parameters)] @@ -88,8 +87,6 @@ def __init__(self, num_qubits: int, self._support_parameterized_circuit = False def _build_hopping_operators(self): - from .uvcc import UVCC - if logger.isEnabledFor(logging.DEBUG): TextProgressBar(sys.stderr) @@ -102,25 +99,27 @@ def _build_hopping_operators(self): return hopping_ops, num_parameters @staticmethod - def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: str): + def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: str) \ + -> WeightedPauliOperator: """ - Builds a hopping operator given the list of indices (index) that is a single, a double or a higher order - excitation. + Builds a hopping operator given the list of indices (index) that is a single, a double + or a higher order excitation. Args: index: the indexes defining the excitation basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4] + with 4 modals per mode basis = [4,4,4] qubit_mapping: the qubits mapping type. Only 'direct' is supported at the moment. - Returns: a QubitOperator object corresponding to the hopping operator + Returns: + Qubit operator object corresponding to the hopping operator """ degree = len(index) - h = [] - for deg in range(degree): - h.append([]) + hml = [] + for _ in range(degree): + hml.append([]) tmp = [] tmpdag = [] @@ -128,18 +127,18 @@ def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: s tmp.append(index[i]) tmpdag.append([index[i][0], index[i][2], index[i][1]]) - h[-1].append([tmp,1]) - h[-1].append([tmpdag,-1]) + hml[-1].append([tmp, 1]) + hml[-1].append([tmpdag, -1]) - dummpy_op = BosonicOperator(h, basis) + dummpy_op = BosonicOperator(np.asarray(hml), basis) qubit_op = dummpy_op.mapping(qubit_mapping) if len(qubit_op.paulis) == 0: - qubit_op=None + qubit_op = None return qubit_op - - def construct_circuit(self, parameters: np.ndarray, q: QuantumRegister=None): + def construct_circuit(self, parameters: np.ndarray, q: Optional[QuantumRegister] = None) \ + -> QuantumCircuit: """Construct the variational form, given its parameters. Args: @@ -147,7 +146,7 @@ def construct_circuit(self, parameters: np.ndarray, q: QuantumRegister=None): q: Quantum Register for the circuit. Returns: - Qauntum Circuit a quantum circuit with given `parameters` + Quantum Circuit a quantum circuit with given `parameters` Raises: ValueError: the number of parameters is incorrect. @@ -183,46 +182,51 @@ def construct_circuit(self, parameters: np.ndarray, q: QuantumRegister=None): return circuit - @staticmethod - def _construct_circuit_for_one_excited_operator(qubit_op_and_param: Tuple[WeightedPauliOperator, float], - qr: QuantumRegister, num_time_slices: int): + def _construct_circuit_for_one_excited_operator( + qubit_op_and_param: Tuple[WeightedPauliOperator, float], + qr: QuantumRegister, num_time_slices: int) -> QuantumCircuit: #List[Union[WeightedPauliOperator """ Construct the circuit building block corresponding to one excitation operator Args: qubit_op_and_param: list containing the qubit operator and the parameter qr: the quantum register to build the circuit on - num_time_slices: the number of time the building block should be added, this should be set to 1 - - Returns: QuantumCircuit the quantum circuit + num_time_slices: the number of time the building block should be added, + this should be set to 1 + Returns: + The quantum circuit """ qubit_op, param = qubit_op_and_param - qc = qubit_op.evolve(state_in=None, evo_time=param * -1j, num_time_slices=num_time_slices, quantum_registers=qr) + qc = qubit_op.evolve(state_in=None, evo_time=param * -1j, num_time_slices=num_time_slices, + quantum_registers=qr) return qc - @staticmethod - def compute_excitation_lists(basis: List[int], degrees: List[int]): + def compute_excitation_lists(basis: List[int], degrees: List[int]) -> List[List[int]]: """Compute the list with all possible excitation for given orders Args: basis: Is a list defining the number of modals per mode. E.g. for a 3 modes system - with 4 modals per mode basis = [4,4,4] - degrees: degree of excitation to be included (for single and double excitations degrees=[0,1]) + with 4 modals per mode basis = [4,4,4] + degrees: degree of excitation to be included (for single and double excitations + degrees=[0,1]) - Returns: List of excitation indexes in terms of modes and modals + Returns: + List of excitation indexes in terms of modes and modals + Raises: + ValueError: If excitation degree is greater than size of basis """ excitation_list = [] def combine_modes(modes, tmp, results, degree): - if degree>=0: - for m in range(len(modes)): + if degree >= 0: + for m, _ in enumerate(modes): combine_modes(modes[m+1:], tmp+[modes[m]], results, degree-1) else: results.append(tmp) @@ -236,7 +240,8 @@ def indexes(excitations, results, modes, n, basis): for degree in degrees: if degree >= len(basis): - raise ValueError('The degree of excitation cannot be greater than the number of modes') + raise ValueError('The degree of excitation cannot be ' + 'greater than the number of modes') combined_modes = [] modes = [] @@ -246,14 +251,16 @@ def indexes(excitations, results, modes, n, basis): combine_modes(modes, [], combined_modes, degree) for element in combined_modes: - indexes([],excitation_list,element,len(element)-1,basis) + indexes([], excitation_list, element, len(element)-1, basis) return excitation_list - def excitations_in_qubit_format(self): - """Gives the list of excitation indexes in terms of qubit indexes rather than in modes and modals + def excitations_in_qubit_format(self) -> List[List[int]]: + """Gives the list of excitation indexes in terms of qubit indexes rather + than in modes and modals - Returns: List of excitation indexes + Returns: + List of excitation indexes """ @@ -265,7 +272,7 @@ def excitations_in_qubit_format(self): for element in excitation: q_count = 0 for idx in range(element[0]): - q_count+=self._basis[idx] + q_count += self._basis[idx] dummy_ex.append(q_count+element[1]) dummy_ex.append(q_count+element[2]) @@ -274,5 +281,3 @@ def excitations_in_qubit_format(self): result.append(dummy_ex) return result - - From 1eb34ad4e5592f562755a2d681951fc31d803a5c Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 22 Jul 2020 09:30:15 +0200 Subject: [PATCH 14/50] renaming VModes to VSCF --- qiskit/chemistry/components/initial_states/__init__.py | 6 +++--- .../components/initial_states/{v_modes.py => vscf.py} | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) rename qiskit/chemistry/components/initial_states/{v_modes.py => vscf.py} (99%) diff --git a/qiskit/chemistry/components/initial_states/__init__.py b/qiskit/chemistry/components/initial_states/__init__.py index 53cc4bd3b6..f67c7f7e33 100644 --- a/qiskit/chemistry/components/initial_states/__init__.py +++ b/qiskit/chemistry/components/initial_states/__init__.py @@ -29,11 +29,11 @@ :nosignatures: HartreeFock - VModes + VSCF """ from .hartree_fock import HartreeFock -from .v_modes import VModes +from .vscf import VSCF -__all__ = ['HartreeFock', 'VModes'] +__all__ = ['HartreeFock', 'VSCF'] diff --git a/qiskit/chemistry/components/initial_states/v_modes.py b/qiskit/chemistry/components/initial_states/vscf.py similarity index 99% rename from qiskit/chemistry/components/initial_states/v_modes.py rename to qiskit/chemistry/components/initial_states/vscf.py index de6b0ec20c..00d78c3c25 100644 --- a/qiskit/chemistry/components/initial_states/v_modes.py +++ b/qiskit/chemistry/components/initial_states/vscf.py @@ -26,7 +26,7 @@ logger = logging.getLogger(__name__) -class VModes(InitialState): +class VSCF(InitialState): """Initial state for vibrational modes. Creates an occupation number vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ From cecf33cc7c0826642b88ed02a788d352a0908f7c Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 22 Jul 2020 09:42:44 +0200 Subject: [PATCH 15/50] modified type --- qiskit/chemistry/components/variational_forms/uvcc.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 401fbc26ed..0d851eece7 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -43,7 +43,7 @@ def __init__(self, num_qubits: int, basis: List[int], degrees: List[int], depth: int = 1, - excitations: Optional[List[List[int]]] = None, + excitations: Optional[List[List[List[int]]]] = None, initial_state: Optional[InitialState] = None, qubit_mapping: str = 'direct', num_time_slices: int = 1, From 72916110671bdbe6a9d7087fb39169179f0aa9bf Mon Sep 17 00:00:00 2001 From: woodsp Date: Sat, 8 Aug 2020 23:02:26 -0400 Subject: [PATCH 16/50] Add G16 driver giving log file result --- qiskit/chemistry/drivers/__init__.py | 16 +- .../chemistry/drivers/gaussiand/__init__.py | 6 +- .../drivers/gaussiand/gaussian_log_driver.py | 127 ++++ .../drivers/gaussiand/gaussian_log_result.py | 142 ++++ test/chemistry/test_driver_gaussian_log.py | 129 ++++ test/chemistry/test_driver_gaussian_log.txt | 682 ++++++++++++++++++ 6 files changed, 1100 insertions(+), 2 deletions(-) create mode 100644 qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py create mode 100644 qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py create mode 100644 test/chemistry/test_driver_gaussian_log.py create mode 100644 test/chemistry/test_driver_gaussian_log.txt diff --git a/qiskit/chemistry/drivers/__init__.py b/qiskit/chemistry/drivers/__init__.py index 86e7d7a239..41c5ff2c2f 100644 --- a/qiskit/chemistry/drivers/__init__.py +++ b/qiskit/chemistry/drivers/__init__.py @@ -100,10 +100,22 @@ HDF5Driver FCIDumpDriver +The :class:`GaussianLogDriver` allows an arbitrary Gaussian Job Control File to be run and +return a :class:`GaussianLogResult` containing the log as well as ready access certain data +of interest that is parsed from the log. + +.. autosummary:: + :toctree: ../stubs/ + :nosignatures: + + GaussianLogDriver + GaussianLogResult + + """ from ._basedriver import BaseDriver, UnitsType, HFMethodType from .fcidumpd import FCIDumpDriver -from .gaussiand import GaussianDriver +from .gaussiand import GaussianDriver, GaussianLogDriver, GaussianLogResult from .hdf5d import HDF5Driver from .psi4d import PSI4Driver from .pyquanted import PyQuanteDriver, BasisType @@ -114,6 +126,8 @@ 'HFMethodType', 'FCIDumpDriver', 'GaussianDriver', + 'GaussianLogDriver', + 'GaussianLogResult', 'HDF5Driver', 'PSI4Driver', 'BasisType', diff --git a/qiskit/chemistry/drivers/gaussiand/__init__.py b/qiskit/chemistry/drivers/gaussiand/__init__.py index e570fdc559..032854dfe6 100644 --- a/qiskit/chemistry/drivers/gaussiand/__init__.py +++ b/qiskit/chemistry/drivers/gaussiand/__init__.py @@ -174,5 +174,9 @@ """ from .gaussiandriver import GaussianDriver +from .gaussian_log_driver import GaussianLogDriver +from .gaussian_log_result import GaussianLogResult -__all__ = ['GaussianDriver'] +__all__ = ['GaussianDriver', + 'GaussianLogDriver', + 'GaussianLogResult'] diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py new file mode 100644 index 0000000000..2cacdb87df --- /dev/null +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py @@ -0,0 +1,127 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Gaussian Log Driver """ + +from typing import Union, List +import logging +from subprocess import Popen, PIPE +from shutil import which + +from qiskit.chemistry import QiskitChemistryError +from .gaussiandriver import GAUSSIAN_16, GAUSSIAN_16_DESC +from .gaussian_log_result import GaussianLogResult + +logger = logging.getLogger(__name__) + +G16PROG = which(GAUSSIAN_16) + + +class GaussianLogDriver: + """ + Qiskit chemistry driver using the Gaussian™ 16 program that provides the log + back, via :class:`GaussianLogResult`, for access to the log and data recorded there. + + See http://gaussian.com/gaussian16/ + + This driver does not use Gaussian 16 interfacing code, as certain data such as forces + properties are not present in the MatrixElement file. The log is returned as a + class:`GaussianLogResult` allowing it to be parsed for whatever data may be of interest. + This result class also contains ready access to certain data within the log. + """ + + def __init__(self, config: Union[str, List[str]]) -> None: + r""" + Args: + config: A molecular configuration conforming to Gaussian™ 16 format. This can + be provided as a string string with '\n' line separators or as a list of + strings. + Raises: + QiskitChemistryError: Invalid Input + """ + GaussianLogDriver._check_valid() + + if not isinstance(config, list) and not isinstance(config, str): + raise QiskitChemistryError("Invalid input for Gaussian Log Driver '{}'" + .format(config)) + + if isinstance(config, list): + config = '\n'.join(config) + + self._config = config + + @staticmethod + def _check_valid(): + if G16PROG is None: + raise QiskitChemistryError( + "Could not locate {} executable '{}'. Please check that it is installed correctly." + .format(GAUSSIAN_16_DESC, GAUSSIAN_16)) + + def run(self) -> GaussianLogResult: + # The config, i.e. job control file, needs to end with a blank line to be valid for + # Gaussian to process it. We simply add the blank line here if not. + cfg = self._config + while not cfg.endswith('\n\n'): + cfg += '\n' + + logger.debug("User supplied configuration raw: '%s'", + cfg.replace('\r', '\\r').replace('\n', '\\n')) + logger.debug('User supplied configuration\n%s', cfg) + + return GaussianLogDriver._run_g16(cfg) + + @staticmethod + def _run_g16(cfg: str) -> GaussianLogResult: + + # Run Gaussian 16. We capture stdout and if error log the last 10 lines that + # should include the error description from Gaussian + process = None + try: + process = Popen(GAUSSIAN_16, stdin=PIPE, stdout=PIPE, universal_newlines=True) + stdout, _ = process.communicate(cfg) + process.wait() + except Exception: + if process is not None: + process.kill() + + raise QiskitChemistryError('{} run has failed'.format(GAUSSIAN_16_DESC)) + + if process.returncode != 0: + errmsg = "" + if stdout is not None: + lines = stdout.splitlines() + start = 0 + if len(lines) > 10: + start = len(lines) - 10 + for i in range(start, len(lines)): + logger.error(lines[i]) + errmsg += lines[i] + "\n" + raise QiskitChemistryError( + '{} process return code {}\n{}'.format( + GAUSSIAN_16_DESC, process.returncode, errmsg)) + + alltext = "" + if stdout is not None: + lines = stdout.splitlines() + for line in lines: + alltext += line + "\n" + + if not alltext: + raise QiskitChemistryError("Failed to capture log from stdout") + + if logger.isEnabledFor(logging.DEBUG): + logger.debug("Gaussian output:\n%s", alltext) + + return GaussianLogResult(alltext) + diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py new file mode 100644 index 0000000000..21526af668 --- /dev/null +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -0,0 +1,142 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Gaussian Log File Parser """ + +from typing import Union, List, Tuple +import copy +import logging +import re + +logger = logging.getLogger(__name__) + + +class GaussianLogResult: + """ Result for Gaussian™ 16 log driver. + + This result allows access to selected data from the log file that is not available + via the use Gaussian 16 interfacing code when using the MatrixElement file. + Since this parses the text output it is subject to the format of the log file. + """ + def __init__(self, log: Union[str, List[str]]) -> None: + """ + Args: + log: The log contents conforming to Gaussian™ 16 format either as a single string + containing new line characters, or as a list of strings. If the single string + has no new line characters it is treated a file name and will be read (a valid + log file contents is multiple lines). + Raises: + ValueError: Invalid Input + """ + + self._log = None + + if isinstance(log, str): + lines = log.split('\n') + + if len(lines) == 1: + with open(lines[0]) as file: + self._log = file.read().split('\n') + else: + self._log = lines + + elif isinstance(log, list): + self._log = log + + else: + raise ValueError("Invalid input for Gaussian Log Parser '{}'".format(log)) + + @property + def log(self) -> List[str]: + """ Gets the complete log in the form of a list of strings """ + return copy.copy(self._log) + + def __str__(self): + return '\n'.join(self._log) + + # Sections of interest in the log file + SECTION_QUADRATIC = r':\s+QUADRATIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + SECTION_CUBIC = r':\s+CUBIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + SECTION_QUARTIC = r':\s+QUARTIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + + PATTERN_QUADRATIC_CONST = r''' + \s+(?P\d+) + \s+(?P\d+) + \s+(?P[+-]?\d+\.\d+) + \s+(?P[+-]?\d+\.\d+) + \s+(?P[+-]?\d+\.\d+) + ''' + + @property + def quadratic_force_constants(self) -> List[Tuple[str, str, float, float, float]]: + """ Quadratic force constants: 2 indices and 3 constant values """ + return self._force_constants(self.SECTION_QUADRATIC, 2) + + @property + def cubic_force_constants(self) -> List[Tuple[str, str, str, float, float, float]]: + """ Cubic force constants: 3 indices and 3 constant values """ + return self._force_constants(self.SECTION_QUADRATIC, 3) + + @property + def quartic_force_constants(self) -> List[Tuple[str, str, str, str, float, float, float]]: + """ Cubic force constants: 4 indices and 3 constant values """ + return self._force_constants(self.SECTION_QUADRATIC, 4) + + def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: + constants = [] + pattern_constants = '' + for i in range(indices): + pattern_constants += r'\s+(?P\w+)'.format(i+1) + for i in range(3): + pattern_constants += r'\s+(?P[+-]?\d+\.\d+)'.format(i+1) + + # Find the section of interest + i = 0 + found_section = False + for i, line in enumerate(self._log): + if re.search(section_name, line) is not None: + found_section = True + break + + # Now if section found look from this point on to get the corresponding constant data lines + # which is from when we start to get a match against the constants pattern until we + # do not again. + const_found = False + if found_section: + for j, line in enumerate(self._log[i:]): + if not const_found: + # If we have not found the first line that matches we keep looking + # until we get a match (non-None) and then drop through into found + # section which we use thereafter + const = re.match(pattern_constants, line) + const_found = const is not None + + if const_found: + # If we found the match then for each line we want the contents until + # such point as it does not match anymore then we break out + const = re.match(pattern_constants, line) + if const is not None: + clist = [] + for i in range(indices): + clist.append(const.group('index{}'.format(i + 1))) + for i in range(3): + clist.append(float(const.group('const{}'.format(i + 1)))) + constants.append(tuple(clist)) + else: + break # End of matching lines + + return constants + + + diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py new file mode 100644 index 0000000000..25e1c9960b --- /dev/null +++ b/test/chemistry/test_driver_gaussian_log.py @@ -0,0 +1,129 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test Gaussian Log Driver """ + +import unittest + +from test.chemistry import QiskitChemistryTestCase + +from qiskit.chemistry.drivers import GaussianLogDriver, GaussianLogResult +from qiskit.chemistry import QiskitChemistryError + + +class TestDriverGaussianLog(QiskitChemistryTestCase): + """Gaussian Log Driver tests.""" + + def setUp(self): + super().setUp() + self.logfile = self.get_resource_path('test_driver_gaussian_log.txt') + + def test_log_driver(self): + """ Test the driver itself creates log and we can get a result """ + try: + driver = GaussianLogDriver( + ['#p B3LYP/6-31g Freq=(Anharm) Int=Ultrafine SCF=VeryTight', + '', + 'CO2 geometry optimization B3LYP/cc-pVTZ', + '', + '0 1', + 'C -0.848629 2.067624 0.160992', + 'O 0.098816 2.655801 -0.159738', + 'O -1.796073 1.479446 0.481721', + '', + '' + ]) + result = driver.run() + qfc = result.quadratic_force_constants + expected = [('1', '1', 1409.20235, 1.17003, 0.07515), + ('2', '2', 2526.46159, 3.76076, 0.24156), + ('3a', '3a', 462.61566, 0.12609, 0.0081), + ('3b', '3b', 462.61566, 0.12609, 0.0081)] + self.assertListEqual(qfc, expected) + except QiskitChemistryError: + self.skipTest('GAUSSIAN driver does not appear to be installed') + + # These tests check the gaussian log result and the parsing from a partial log file that is + # located with the tests so that this aspect of the code can be tested independent of + # Gaussian 16 being installed. + + def test_gaussian_log_result_file(self): + """ Test result from file """ + result = GaussianLogResult(self.logfile) + with open(self.logfile) as file: + lines = file.read().split('\n') + + with self.subTest('Check list of lines'): + self.assertListEqual(result.log, lines) + + with self.subTest('Check as string'): + line = '\n'.join(lines) + self.assertEqual(str(result), line) + + def test_gaussian_log_result_list(self): + """ Test result from list of strings """ + with open(self.logfile) as file: + lines = file.read().split('\n') + result = GaussianLogResult(lines) + self.assertListEqual(result.log, lines) + + def test_gaussian_log_result_string(self): + """ Test result from string """ + with open(self.logfile) as file: + line = file.read() + result = GaussianLogResult(line) + self.assertListEqual(result.log, line.split('\n')) + + def test_quadratic_force_constants(self): + """ Test quadratic force constants """ + result = GaussianLogResult(self.logfile) + qfc = result.quadratic_force_constants + expected = [('1', '1', 1409.20235, 1.17003, 0.07515), + ('2', '2', 2526.46159, 3.76076, 0.24156), + ('3a', '3a', 462.61566, 0.12609, 0.0081), + ('3b', '3b', 462.61566, 0.12609, 0.0081)] + self.assertListEqual(qfc, expected) + + def test_cubic_force_constants(self): + """ Test cubic force constants """ + result = GaussianLogResult(self.logfile) + cfc = result.cubic_force_constants + expected = [('1', '1', '1', -260.36071, -1.39757, -0.0475), + ('2', '2', '1', -498.9444, -4.80163, -0.1632), + ('3a', '3a', '1', 239.87769, 0.4227, 0.01437), + ('3a', '3b', '1', 74.25095, 0.13084, 0.00445), + ('3b', '3b', '1', 12.93985, 0.0228, 0.00078)] + self.assertListEqual(cfc, expected) + + def test_quartic_force_constants(self): + """ Test quartic force constants """ + result = GaussianLogResult(self.logfile) + qfc = result.quartic_force_constants + expected = [('1', '1', '1', '1', 40.39063, 1.40169, 0.02521), + ('2', '2', '1', '1', 79.08068, 4.92017, 0.0885), + ('2', '2', '2', '2', 154.78015, 17.26491, 0.31053), + ('3a', '3a', '1', '1', -67.10879, -0.76453, -0.01375), + ('3b', '3b', '1', '1', -67.10879, -0.76453, -0.01375), + ('3a', '3a', '2', '2', -163.29426, -3.33524, -0.05999), + ('3b', '3b', '2', '2', -163.29426, -3.33524, -0.05999), + ('3a', '3a', '3a', '3a', 220.54851, 0.82484, 0.01484), + ('3a', '3a', '3a', '3b', 66.77089, 0.24972, 0.00449), + ('3a', '3a', '3b', '3b', 117.26759, 0.43857, 0.00789), + ('3a', '3b', '3b', '3b', -66.77088, -0.24972, -0.00449), + ('3b', '3b', '3b', '3b', 220.54851, 0.82484, 0.01484)] + self.assertListEqual(qfc, expected) + + +if __name__ == '__main__': + unittest.main() diff --git a/test/chemistry/test_driver_gaussian_log.txt b/test/chemistry/test_driver_gaussian_log.txt new file mode 100644 index 0000000000..8388100cc7 --- /dev/null +++ b/test/chemistry/test_driver_gaussian_log.txt @@ -0,0 +1,682 @@ + ********************************************************************** + + Second-order Perturbative Anharmonic Analysis + + ********************************************************************** + + ================================================== + Reference System + ================================================== + + NOTE: The system is set in Eckart orientation for the anharmonic + treatment. + + Atom X Y Z + ---------------------------------------------------------------- + C -0.0000000000000 -0.0000000000000 0.0000000000000 + O 0.0000000000000 0.0000000000000 1.1603755640784 + O -0.0000000000000 0.0000000000000 -1.1603755640784 + ---------------------------------------------------------------- + + ================================================== + Analysis of the Rotor Symmetry + ================================================== + + Framework Group : D*H + Rotor Type : Linear Molecule + Inertia moments : X= 153.81787 , Y= 153.81787 , Z= 0.00000 + Representation : Ir Representation, Iz < Ix < Iy + + Axes Definition for the Symmetric-Top Representation + ---------------------------------------------------- + Axis Z automatically chosen to be collinear with Z from Eckart orient. + NOTE: In Vibro-rotational analysis, this will be referred to as the + spectroscopic orientation. + + ================================================== + Data Source Definition + ================================================== + + Main data sources + ----------------- + Harmonic data taken from: current calculation + Anharmonic data taken from: current calculation + + ================================================== + Input Data Extraction and Preparation + ================================================== + + Data for Harmonic Potential Energy Surface + ------------------------------------------ + + Definition of the model system: Active modes + -------------------------------------------- + The 4 Active Modes are: + 1 2 3 4 + + Data for Anharmonic Potential Energy Surface + -------------------------------------------- + WARNING: Unreliable CUBIC force constant i= 1,j= 4,k= 4 + - Fjik and Fijk differ by 10.2% + WARNING: Unreliable CUBIC force constant i= 1,j= 3,k= 4 + - Fjik is NULL while MEAN(Fijk,Fjik) = 111.37642352 + WARNING: Unreliable CUBIC force constant i= 1,j= 3,k= 3 + - Fjik and Fijk differ by 189.8% + + Data for Electric Dipole + ------------------------ + Property available. + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 4 + - Pji(X) = -0.00448759 while Pij(X) is NULL + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 4 + - Pji(Y) and Pij(Y) differ by 59.9% + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 4 + - Pji(Z) and Pij(Z) differ by 14.6% + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 3 + - Pji(X) and Pij(X) differ by 195.8% + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 3 + - Pji(Y) and Pij(Y) differ by 177.6% + WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 3 + - Pji(Z) is NULL while Pij(Z) = -0.01254252 + + ================================================== + Vibro-Rotational Analysis Based on Symmetry + ================================================== + + Representation SGG + ------------------- + 1 Vibrations with frequencies: + 1409.20 + + Representation SGU + ------------------- + Z Translation + 1 Vibrations with frequencies: + 2526.46 + + Representation PIG (doubly degenerate) + --------------------------------------- + X Rotation + Y Rotation + No Vibration + + Representation PIU (doubly degenerate) + --------------------------------------- + X Translation + Y Translation + 1 Vibrations with frequencies: + 462.62 + + Input/Output information + ------------------------ + Normal modes will be PRINTED in DESCENDING order (imag. freq. first) + and sorted by irreducible representation + The connection between this new numbering (A) and the one used before + (H) is reported in the present equivalency table: + ----+------+------+------+------+ + (H) | 1| 2| 3| 4| + (A) | 3a| 3b| 1| 2| + ----+------+------+------+------+ + NOTE: Degenerate modes are referenced by the same number in the following + + Normal modes will be READ in ASCENDING order (imag. freq. first) + + TIP: To use the same numbering as in the whole output, use the option + "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" + + TIP: To use the same numbering for reading and printing, use the option + "DataSrc=NMOrder=Print" in the "ReadAnharm section" + WARNING: Symmetry operations not available for non-Abelian groups. + + ================================================== + Symm. Relations between Property/Energy derivativ. + ================================================== + + Cut-offs for symmetry + --------------------- + - zero on 3rd derivs.: .50000D-03 attoJoule + - zero on 4th derivs.: .50000D-03 + - diff on 3rd derivs.: 2.0 % + - diff on 4th derivs.: 2.0 + + Legend: + ------- + i : non-degenerate mode + s,t,u : degenerate modes. + 1,2 are appended to individuate modes with same degen. freq. + NOTE: 1,2 are replace by letters a,b in the actual test + F3 : cubic force constants + F4 : quartic force constants + D1+ : first electric dipole derivatives + D2+ : second electric dipole derivatives + D3+ : third electric dipole derivatives + + = x, y or z + + Nonvanishing terms and symmetry relations + ----------------------------------------- + All terms non present in the table and function of at least 1 + degenerate mode are null. + The first 3 columns specify the irreducible representation for which + the rule(s) in 5th column are applicable. "*" specifies any + representation. + The 4th column specifies the roman numerals attribuited to each + different force. + Values are non-null only if derivatives are wrt an even num. of + normal modes with U symmetry. G/U subscripts will be dropped here. + + s | | | | RULE + * | | | I | F4(s1,s1,s1,s1)=F4(s2,s2,s2,s2)=3F4(s1,s1,s2,s2) + ---+----+----+------+-------------------------------------------------- + i | s | | | RULE + * | * | | I | F3(i,s1,s1)=F3(i,s2,s2) + * | * | | | F4(i,i,s1,s1)=F4(i,i,s2,s2) + ---+----+----+------+-------------------------------------------------- + s | t | | | RULE + * | * | | II | F4(s1,s1,t1,t1)=F4(s2,s2,t2,t2) + * | * | | III | F4(s1,s1,t2,t2)=F4(s2,s2,t1,t1) + ---+----+----+------+-------------------------------------------------- + i | s | t | | RULE + * | * | * | I | F3(i,s1,t1)=F3(i,s2,t2) + ---+----+----+------+-------------------------------------------------- + s | t | u | | RULE + + Analysis of symmetry relations in cubic force constants + ------------------------------------------------------- + F( 3a, 3a, 1 ) & F( 3b, 3b, 1 ): Diff.: 94.6% + F( 3a, 3b, 1 ) not NULL + + Total of errors found: 2 + + Analysis of symmetry relations in quartic force constants + --------------------------------------------------------- + F( 3a, 3a, 3a, 3a) & F( 3a, 3a, 3b, 3b): Diff.: 37.3% + F( 3a, 3a, 3b, 3b) & F( 3b, 3b, 3b, 3b): Diff.: 37.3% + F( 3a, 3a, 3a, 3b) not NULL + F( 3a, 3b, 3b, 3b) not NULL + + Total of errors found: 4 + + WARNING: Anharmonic treatment of linear tops is experimental. + Moreover, an hybrid treatment is used to simulate spectra: + - Energy: equations including degenerate modes are used. + - Intensity: summation done on N' modes, considering only one mode + per couple of degenerate modes. No variational correction done. + + ================================================== + Coriolis Couplings + ================================================== + + Coriolis Couplings along the X axis + ----------------------------------- + 1 2 3a 3b + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3a 0.000000D+00 0.735077D+00 0.000000D+00 + 3b 0.000000D+00 -0.677983D+00 0.000000D+00 0.000000D+00 + + Coriolis Couplings along the Y axis + ----------------------------------- + 1 2 3a 3b + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3a 0.000000D+00 -0.677983D+00 0.000000D+00 + 3b 0.000000D+00 -0.735077D+00 0.000000D+00 0.000000D+00 + + Coriolis Couplings along the Z axis + ----------------------------------- + 1 2 3a 3b + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3a 0.000000D+00 0.000000D+00 0.000000D+00 + 3b 0.000000D+00 0.000000D+00 0.100000D+01 0.000000D+00 + + 2 Coriolis couplings larger than .100D-02 along the X axis + 2 Coriolis couplings larger than .100D-02 along the Y axis + 1 Coriolis couplings larger than .100D-02 along the Z axis + + ================================================== + Printing Energy derivatives and Coriolis Couplings + ================================================== + + ........................................................ + : Reference Energy (a.u.): -0.188497D+03 : + : (cm-1): -0.858857D-03 : + :......................................................: + + ........................................................ + : GRADIENT IN NORMAL MODES : + : : + : FI = Reduced values [cm-1] (default input) : + : k = Gradient [AttoJ*amu(-1/2)*Ang(-1)] : + : K = Gradient [Hartree*amu(-1/2)*Bohr(-1)] : + :......................................................: + + I FI(I) k(I) K(I) + + 1 1293.36602 0.16610 0.02016 + + Num. of 1st derivatives larger than 0.371D-02: 1 over 4 + + ........................................................ + : CORIOLIS COUPLINGS : + :......................................................: + + Ax I J Zeta(I,J) + + x 3a 2 0.73508 + x 3b 2 -0.67798 + y 3a 2 -0.67798 + y 3b 2 -0.73508 + z 3a 3b 1.00000 + + Num. of Coriolis couplings larger than 0.100D-02: 5 over 30 + + ........................................................ + : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Frequency [cm-1] : + : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : + : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : + :......................................................: + + I J FI(I,J) k(I,J) K(I,J) + + 1 1 1409.20235 1.17003 0.07515 + 2 2 2526.46159 3.76076 0.24156 + 3a 3a 462.61566 0.12609 0.00810 + 3b 3b 462.61566 0.12609 0.00810 + + Num. of 2nd derivatives larger than 0.371D-04: 4 over 10 + + ........................................................ + : CUBIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Reduced values [cm-1] (default input) : + : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : + : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : + :......................................................: + + I J K FI(I,J,K) k(I,J,K) K(I,J,K) + + 1 1 1 -260.36071 -1.39757 -0.04750 + 2 2 1 -498.94440 -4.80163 -0.16320 + 3a 3a 1 239.87769 0.42270 0.01437 + 3a 3b 1 74.25095 0.13084 0.00445 + 3b 3b 1 12.93985 0.02280 0.00078 + + Num. of 3rd derivatives larger than 0.371D-04: 5 over 20 + + ........................................................ + : : + : QUARTIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Reduced values [cm-1] (default input) : + : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : + : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : + :......................................................: + + I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) + + 1 1 1 1 40.39063 1.40169 0.02521 + 2 2 1 1 79.08068 4.92017 0.08850 + 2 2 2 2 154.78015 17.26491 0.31053 + 3a 3a 1 1 -67.10879 -0.76453 -0.01375 + 3b 3b 1 1 -67.10879 -0.76453 -0.01375 + 3a 3a 2 2 -163.29426 -3.33524 -0.05999 + 3b 3b 2 2 -163.29426 -3.33524 -0.05999 + 3a 3a 3a 3a 220.54851 0.82484 0.01484 + 3a 3a 3a 3b 66.77089 0.24972 0.00449 + 3a 3a 3b 3b 117.26759 0.43857 0.00789 + 3a 3b 3b 3b -66.77088 -0.24972 -0.00449 + 3b 3b 3b 3b 220.54851 0.82484 0.01484 + + Num. of 4th derivatives larger than 0.371D-04: 12 over 35 + + ================================================== + Input for POLYMODE + ================================================== + + ***************** cut here for POLYMODE input ***************** + 4, 1, 4, 5, 12, 0, 5, 5, 0 +SCF-CI + Input generated by DiNa + 1, 1, 0.222148D-05 / + 2, 2, 0.222148D-05 / + 3, 3, 0.206133D-04 / + 4, 4, 0.662562D-04 / + 1, 1, 3, 0.923009D-07 / + 1, 2, 3, 0.571410D-07 / + 2, 2, 3, 0.497904D-08 / + 3, 3, 3, -.101724D-06 / + 3, 4, 4, -.104848D-05 / + 1, 1, 1, 1, 0.186029D-09 / + 1, 1, 2, 2, 0.593479D-09 / + 1, 2, 2, 2, -.225280D-09 / + 2, 2, 2, 2, 0.186029D-09 / + 1, 1, 3, 3, -.103457D-08 / + 2, 2, 3, 3, -.103457D-08 / + 3, 3, 3, 3, 0.316128D-09 / + 1, 1, 4, 4, -.451327D-08 / + 2, 2, 4, 4, -.451327D-08 / + 3, 3, 4, 4, 0.665799D-08 / + 4, 4, 4, 4, 0.389383D-08 / + 0.280393D+06,0.280393D+06,0.764714D-27 / + 4, 5, 1, -.735077D+00 / + 4, 5, 2, 0.677983D+00 / + 4, 5, 1, 0.677983D+00 / + 4, 5, 2, 0.735077D+00 / + 2, 5, 1, -.100000D+01 / + ***************** cut here for POLYMODE input ***************** + + ================================================== + Inertia Moments Derivatives w.r.t. Normal Modes + ================================================== + + Units: amu^1/2.Ang + + Ixx Ixy Iyy Ixz Iyz Izz + Q( 1) 13.12606 -0.00000 13.12606 0.00000 0.00000 0.00000 + Q( 2) -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + Q( 3a) 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + Q( 3b) -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 + + ================================================== + Vibro-rotational Alpha Matrix + ================================================== + + Vibro-Rot alpha Matrix (in cm^-1) + --------------------------------- + A(z) B(x) C(y) + Q( 1) -0.00000 -0.00042 -0.00042 + Q( 2) -0.00000 0.00283 0.00283 + Q( 3) -0.00000 -0.00119 -0.00119 + + Vibro-Rot alpha Matrix (in MHz) + ------------------------------- + A(z) B(x) C(y) + Q( 1) -0.00000 -12.62820 -12.62820 + Q( 2) -0.00000 84.95659 84.95659 + Q( 3) -0.00000 -35.76684 -35.76684 + + ================================================== + Quartic Centrifugal Distortion Constants + ================================================== + + NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. + + Quartic Centrifugal Distortion Constants Tau Prime + -------------------------------------------------- + cm^-1 MHz + TauP aaaa 0.0000000000D+00 0.0000000000D+00 + TauP bbaa 0.0000000000D+00 0.0000000000D+00 + TauP bbbb -0.4829871082D-06 -0.1447958924D-01 + cm-1 MHz + De 0.1207467771D-06 0.3619897309D-02 + + ================================================== + Sextic Centrifugal Distortion Constants + ================================================== + + Sextic Distortion Constants + --------------------------- + in cm-1 in Hz + Phi aaa 0.6952638225-309 0.0000000000D+00 + Phi aab 0.6912151947-309 0.0000000000D+00 + Phi abb 0.6952638225-309 0.0000000000D+00 + Phi bbb 0.1441264505D-13 0.4320802284D-03 + + Linear molecule + --------------- + cm^-1 Hz + He 0.1441264505D-13 0.4320802284D-03 + + ================================================== + Rotational l-type doubling constants + ================================================== + Ref.: J.K.G. Watson, J. Mol. Spectry. 101, 83 (1983) + q_i = q_i^e + (q_i^J)*J(J+1) + (q_i^K)*K(K+-1)^2 + + q^e constants (in cm^-1) + ------------------------ + + Q( 3) 0.7540834247D-03 + + q^J constants (in cm^-1) + ------------------------ + + Q( 3) -0.2146424661D-08 + + q^K constants (in cm^-1) + ------------------------ + + Q( 3) 0.2052013033D-08 + + ================================================== + Resonance Analysis + ================================================== + + Thresholds + ---------- + 1-2 Fermi resonances: + - Maximum Frequency difference (cm^-1) : 200.000 + - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 + 2-2 Darling-Dennison resonances: + - Maximum Frequency difference (cm^-1) : 100.000 + - Minimum value of off-diagonal term (cm^-1) : 10.000 + 1-1 Darling-Dennison resonances: + - Maximum Frequency difference (cm^-1) : 100.000 + - Minimum value of off-diagonal term (cm^-1) : 10.000 + + Fermi resonances + ---------------- + No Fermi resonance found + + Darling-Dennison resonances + --------------------------- + No 2-2 Darling-Dennison resonance found + No 1-1 Darling-Dennison resonance found + + ================================================== + Anharmonic X Matrix + ================================================== + + PT2 model: Deperturbed VPT2 (DVPT2) + Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) + + Coriolis contributions to X Matrix (in cm^-1) + --------------------------------------------- + 1 2 3 + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3 0.000000D+00 0.220903D+01 0.000000D+00 + + 3rd Deriv. contributions to X Matrix (in cm^-1) + ----------------------------------------------- + 1 2 3 + 1 -0.501079D+01 + 2 -0.364016D+02 -0.211509D+02 + 3 0.239892D+02 0.212329D+02 -0.100492D+02 + + 4th Deriv. contributions to X Matrix (in cm^-1) + ----------------------------------------------- + 1 2 3 + 1 0.252441D+01 + 2 0.197702D+02 0.967376D+01 + 3 -0.167772D+02 -0.408236D+02 0.158351D+02 + + Total Anharmonic X Matrix (in cm^-1) + ------------------------------------ + 1 2 3 + 1 -0.248638D+01 + 2 -0.166315D+02 -0.114772D+02 + 3 0.721199D+01 -0.173817D+02 0.578593D+01 + + ================================================== + Anharmonic Xl Matrix + ================================================== + + Scheme used to remove resonant terms is the same as for the X matrix. + + Total Anharmonic Xl Matrix (in cm^-1) + ------------------------------------ + 3 + 3 -0.371664D+00 + + ================================================== + Vibrational U- l-type doubling constants + ================================================== + + Scheme used to remove resonant terms is the same as for the X matrix. + + Total matrix of U- l-type doubling constants (in cm^-1) + -------------------------------------------------------- + Mode Real part Imag. part + 3 -0.795717D+00 -0.208659D+01 + + ================================================== + Anharmonic Zero Point Energy + ================================================== + + Anharmonic X0 Term + ------------------ + U term : cm-1 = 0.00000 ; Kcal/mol = 0.000 ; KJ/mol = 0.000 + Coriolis : cm-1 = -0.39137 ; Kcal/mol = -0.001 ; KJ/mol = -0.005 + Anharmonic : cm-1 = 3.55583 ; Kcal/mol = 0.010 ; KJ/mol = 0.043 + Total X0 : cm-1 = 3.16446 ; Kcal/mol = 0.009 ; KJ/mol = 0.038 + + Anharmonic Zero Point Energy + ---------------------------- + Harmonic : cm-1 = 2430.44763 ; Kcal/mol = 6.949 ; KJ/mol = 29.075 + Anharmonic Pot.: cm-1 = -4.49635 ; Kcal/mol = -0.013 ; KJ/mol = -0.054 + Watson+Coriolis: cm-1 = 0.71315 ; Kcal/mol = 0.002 ; KJ/mol = 0.009 + Total Anharm : cm-1 = 2426.66443 ; Kcal/mol = 6.938 ; KJ/mol = 29.029 + + ================================================== + Vibrational Energies at Anharmonic Level + ================================================== + + Units: Vibrational energies and rotational constants in cm^-1. + NOTE: Transition energies are given with respect to the ground state. + + Reference Data + -------------- + E(harm) E(anharm) Ba(x) Ca(y) + Equilibrium Geometry 0.391370 0.391370 + Ground State 2430.448 2426.664 0.391357 0.391357 + + Fundamental Bands + ----------------- + Mode(n,l) Status E(harm) E(anharm) Ba(x) Ca(y) + 1(1,+0) active 1409.202 1403.126 0.391778 0.391778 + 2(1,+0) active 2526.462 2477.810 0.388523 0.388523 + 3(1,-1) active 462.616 474.517 0.392550 0.392550 + 3(1,+1) active 462.616 474.517 0.392550 0.392550 + + Overtones + --------- + Mode(n,l) E(harm) E(anharm) Ba(x) Ca(y) + 1(2,+0) 2818.405 2801.279 0.392199 0.392199 + 2(2,+0) 5052.923 4932.665 0.385689 0.385689 + 3(2,-2) 925.231 959.862 0.393743 0.393743 + 3(2,+0) 925.231 961.349 0.393743 0.393743 + 3(2,+2) 925.231 959.862 0.393743 0.393743 + + Combination Bands + ----------------- + Mode(n,l) Mode(n,l) E(harm) E(anharm) Ba(x) Ca(y) + 2(1,+0) 1(1,+0) 3935.664 3864.304 0.388944 0.388944 + 3(1,-1) 1(1,+0) 1871.818 1884.855 0.392971 0.392971 + 3(1,+1) 1(1,+0) 1871.818 1884.855 0.392971 0.392971 + 3(1,-1) 2(1,+0) 2989.077 2934.945 0.389716 0.389716 + 3(1,+1) 2(1,+0) 2989.077 2934.945 0.389716 0.389716 + + WARNING: Anharmonic transition moments for symmetric and linear tops + are not yet fully implemented. + + ================================================== + Anharmonic Transition Moments + ================================================== + + Electric dipole : Fundamental Bands + ------------------------------------------------------------------------ + Mode(n,l) X Y Z + 1(1) 0.866468D-15 0.260683D-14 -0.266312D-13 + 2(1) -0.481028D-05 -0.638463D-05 0.110028D+00 + 3(1) -0.401185D-01 -0.436800D-01 0.641128D-05 + + Electric dipole : Overtones + ------------------------------------------------------------------------ + Mode(n,l) X Y Z + 1(2) -0.702008D-16 0.937072D-16 -0.335019D-12 + 2(2) -0.919061D-16 -0.412226D-16 0.200899D-13 + 3(2) 0.928106D-14 0.246748D-13 -0.290219D-13 + + Electric dipole : Combination Bands + ------------------------------------------------------------------------ + Mode(n,l) Mode(n,l) X Y Z + 2(1) 1(1) -0.438349D-15 0.177350D-15 -0.148996D-01 + 3(1) 1(1) 0.515704D-03 -0.403108D-04 0.584594D-13 + 3(1) 2(1) -0.111288D-12 -0.123347D-12 -0.120623D-13 + + ================================================== + Anharmonic Infrared Spectroscopy + ================================================== + + Units: Transition energies (E) in cm^-1 + Integrated intensity (I) in km.mol^-1 + + Fundamental Bands + ----------------- + Mode(n,l) E(harm) E(anharm) I(harm) I(anharm) + 1(1,+0) 1409.202 1403.126 0.00000000 0.00000000 + 2(1,+0) 2526.462 2477.810 510.04230420 485.77031571 + 3(1,-1) 462.616 474.517 26.94443649 27.02931874 + 3(1,+1) 462.616 474.517 26.94443649 27.02931874 + + Overtones + --------- + Mode(n,l) E(harm) E(anharm) I(anharm) + 1(2,+0) 2818.405 2801.279 0.00000000 + 2(2,+0) 5052.923 4932.665 0.00000000 + 3(2,-2) 925.231 959.862 0.00000000 + 3(2,+0) 925.231 961.349 0.00000000 + 3(2,+2) 925.231 959.862 0.00000000 + + Combination Bands + ----------------- + Mode(n,l) Mode(n,l) E(harm) E(anharm) I(anharm) + 2(1,+0) 1(1,+0) 3935.664 3864.304 13.89249309 + 3(1,-1) 1(1,+0) 1871.818 1884.855 0.00816734 + 3(1,+1) 1(1,+0) 1871.818 1884.855 0.00816734 + 3(1,-1) 2(1,+0) 2989.077 2934.945 0.00000000 + 3(1,+1) 2(1,+0) 2989.077 2934.945 0.00000000 + + Units: Transition energies (E) in cm^-1 + Dipole strengths (DS) in 10^-40 esu^2.cm^2 + + Fundamental Bands + ----------------- + Mode(n,l) E(harm) E(anharm) DS(harm) DS(anharm) + 1(1,+0) 1409.202 1403.126 0.00000000 0.00000000 + 2(1,+0) 2526.462 2477.810 805.38011523 782.11462031 + 3(1,-1) 462.616 474.517 232.35722407 227.24313678 + 3(1,+1) 462.616 474.517 232.35722407 227.24313678 + + Overtones + --------- + Mode(n,l) E(harm) E(anharm) DS(anharm) + 1(2,+0) 2818.405 2801.279 0.00000000 + 2(2,+0) 5052.923 4932.665 0.00000000 + 3(2,-2) 925.231 959.862 0.00000000 + 3(2,+0) 925.231 961.349 0.00000000 + 3(2,+2) 925.231 959.862 0.00000000 + + Combination Bands + ----------------- + Mode(n,l) Mode(n,l) E(harm) E(anharm) DS(anharm) + 2(1,+0) 1(1,+0) 3935.664 3864.304 14.34221677 + 3(1,-1) 1(1,+0) 1871.818 1884.855 0.01728663 + 3(1,+1) 1(1,+0) 1871.818 1884.855 0.01728663 + 3(1,-1) 2(1,+0) 2989.077 2934.945 0.00000000 + 3(1,+1) 2(1,+0) 2989.077 2934.945 0.00000000 + From b0f5785b51af05c94399f7242f251bd2e39ef8c5 Mon Sep 17 00:00:00 2001 From: woodsp Date: Sat, 8 Aug 2020 23:43:02 -0400 Subject: [PATCH 17/50] Update result docstrings and remove unused fields --- .../drivers/gaussiand/gaussian_log_result.py | 24 +++++++++---------- 1 file changed, 11 insertions(+), 13 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 21526af668..910ef16a97 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -70,28 +70,26 @@ def __str__(self): SECTION_CUBIC = r':\s+CUBIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' SECTION_QUARTIC = r':\s+QUARTIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' - PATTERN_QUADRATIC_CONST = r''' - \s+(?P\d+) - \s+(?P\d+) - \s+(?P[+-]?\d+\.\d+) - \s+(?P[+-]?\d+\.\d+) - \s+(?P[+-]?\d+\.\d+) - ''' - @property def quadratic_force_constants(self) -> List[Tuple[str, str, float, float, float]]: - """ Quadratic force constants: 2 indices and 3 constant values """ + """ Quadratic force constants: 2 indices and 3 constant values. + An empty list is returned if no such data is present in the log. + """ return self._force_constants(self.SECTION_QUADRATIC, 2) @property def cubic_force_constants(self) -> List[Tuple[str, str, str, float, float, float]]: - """ Cubic force constants: 3 indices and 3 constant values """ - return self._force_constants(self.SECTION_QUADRATIC, 3) + """ Cubic force constants: 3 indices and 3 constant values. + An empty list is returned if no such data is present in the log. + """ + return self._force_constants(self.SECTION_CUBIC, 3) @property def quartic_force_constants(self) -> List[Tuple[str, str, str, str, float, float, float]]: - """ Cubic force constants: 4 indices and 3 constant values """ - return self._force_constants(self.SECTION_QUADRATIC, 4) + """ Cubic force constants: 4 indices and 3 constant values. + An empty list is returned if no such data is present in the log. + """ + return self._force_constants(self.SECTION_QUARTIC, 4) def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: constants = [] From 9027a425f4e06463c2430fe04b22a11ac243d99f Mon Sep 17 00:00:00 2001 From: woodsp Date: Sun, 9 Aug 2020 01:18:03 -0400 Subject: [PATCH 18/50] Fix/improve html --- .../components/initial_states/vscf.py | 11 ++-- .../components/variational_forms/chc.py | 14 +++-- .../drivers/gaussiand/gaussian_log_driver.py | 35 +++++++------ .../drivers/gaussiand/gaussian_log_result.py | 51 +++++++++++-------- 4 files changed, 66 insertions(+), 45 deletions(-) diff --git a/qiskit/chemistry/components/initial_states/vscf.py b/qiskit/chemistry/components/initial_states/vscf.py index 00d78c3c25..9b03d77f9a 100644 --- a/qiskit/chemistry/components/initial_states/vscf.py +++ b/qiskit/chemistry/components/initial_states/vscf.py @@ -12,7 +12,7 @@ # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -"""Initial state for vibrational modes. """ +""" Initial state for vibrational modes. """ import logging from typing import List @@ -27,9 +27,12 @@ class VSCF(InitialState): - """Initial state for vibrational modes. Creates an occupation number - vector as defined in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. - e.g. for 2 modes with 4 modals per mode it creates: |1000 1000> """ + r""" Initial state for vibrational modes. + + Creates an occupation number vector as defined in + Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. + e.g. for 2 modes with 4 modals per mode it creates: \|1000 1000> + """ def __init__(self, basis: List[int]) -> None: """ diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 79d369aea0..bc925c7c11 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -25,11 +25,15 @@ class CHC(VariationalForm): - """ - This trial wavefunction is the Compact Heuristic for Chemistry as defined - in Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. It aims at approximating - the UCC Ansatz for a lower CNOT count. It is not particle number conserving and the accuracy - of the approximation decreases with the number of excitations. + """ This trial wavefunction is the Compact Heuristic for Chemistry. + + The trial wavefunction is as defined in + Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855. It aims at approximating + the UCC Ansatz for a lower CNOT count. + + Note: + It is not particle number conserving and the accuracy of the approximation decreases + with the number of excitations. """ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py index 2cacdb87df..94e0e8a312 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py @@ -29,7 +29,8 @@ class GaussianLogDriver: - """ + """ Gaussian™ 16 log driver. + Qiskit chemistry driver using the Gaussian™ 16 program that provides the log back, via :class:`GaussianLogResult`, for access to the log and data recorded there. @@ -37,29 +38,29 @@ class GaussianLogDriver: This driver does not use Gaussian 16 interfacing code, as certain data such as forces properties are not present in the MatrixElement file. The log is returned as a - class:`GaussianLogResult` allowing it to be parsed for whatever data may be of interest. + :class:`GaussianLogResult` allowing it to be parsed for whatever data may be of interest. This result class also contains ready access to certain data within the log. """ - def __init__(self, config: Union[str, List[str]]) -> None: + def __init__(self, jcf: Union[str, List[str]]) -> None: r""" Args: - config: A molecular configuration conforming to Gaussian™ 16 format. This can - be provided as a string string with '\n' line separators or as a list of + jcf: A job control file conforming to Gaussian™ 16 format. This can + be provided as a single string with '\\n' line separators or as a list of strings. Raises: QiskitChemistryError: Invalid Input """ GaussianLogDriver._check_valid() - if not isinstance(config, list) and not isinstance(config, str): + if not isinstance(jcf, list) and not isinstance(jcf, str): raise QiskitChemistryError("Invalid input for Gaussian Log Driver '{}'" - .format(config)) + .format(jcf)) - if isinstance(config, list): - config = '\n'.join(config) + if isinstance(jcf, list): + jcf = '\n'.join(jcf) - self._config = config + self._jcf = jcf @staticmethod def _check_valid(): @@ -69,15 +70,20 @@ def _check_valid(): .format(GAUSSIAN_16_DESC, GAUSSIAN_16)) def run(self) -> GaussianLogResult: - # The config, i.e. job control file, needs to end with a blank line to be valid for + """ Runs the driver to produce a result given the supplied job control file. + + Returns: + A log file result. + """ + # The job control file, needs to end with a blank line to be valid for # Gaussian to process it. We simply add the blank line here if not. - cfg = self._config + cfg = self._jcf while not cfg.endswith('\n\n'): cfg += '\n' - logger.debug("User supplied configuration raw: '%s'", + logger.debug("User supplied job control file raw: '%s'", cfg.replace('\r', '\\r').replace('\n', '\\n')) - logger.debug('User supplied configuration\n%s', cfg) + logger.debug('User supplied job control file\n%s', cfg) return GaussianLogDriver._run_g16(cfg) @@ -124,4 +130,3 @@ def _run_g16(cfg: str) -> GaussianLogResult: logger.debug("Gaussian output:\n%s", alltext) return GaussianLogResult(alltext) - diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 910ef16a97..f0e690eefc 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -12,9 +12,9 @@ # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" Gaussian Log File Parser """ +""" Gaussian Log File Result """ -from typing import Union, List, Tuple +from typing import Union, List, Tuple, cast import copy import logging import re @@ -34,8 +34,8 @@ def __init__(self, log: Union[str, List[str]]) -> None: Args: log: The log contents conforming to Gaussian™ 16 format either as a single string containing new line characters, or as a list of strings. If the single string - has no new line characters it is treated a file name and will be read (a valid - log file contents is multiple lines). + has no new line characters it is treated a file name and the file contents + will be read (a valid log file would be multiple lines). Raises: ValueError: Invalid Input """ @@ -59,37 +59,49 @@ def __init__(self, log: Union[str, List[str]]) -> None: @property def log(self) -> List[str]: - """ Gets the complete log in the form of a list of strings """ + """ The complete Gaussian log in the form of a list of strings. """ return copy.copy(self._log) def __str__(self): return '\n'.join(self._log) # Sections of interest in the log file - SECTION_QUADRATIC = r':\s+QUADRATIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' - SECTION_CUBIC = r':\s+CUBIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' - SECTION_QUARTIC = r':\s+QUARTIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + _SECTION_QUADRATIC = r':\s+QUADRATIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + _SECTION_CUBIC = r':\s+CUBIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' + _SECTION_QUARTIC = r':\s+QUARTIC\sFORCE\sCONSTANTS\sIN\sNORMAL\sMODES' @property def quadratic_force_constants(self) -> List[Tuple[str, str, float, float, float]]: - """ Quadratic force constants: 2 indices and 3 constant values. + """ Quadratic force constants. (2 indices, 3 values) + + Returns: + A list of tuples each with 2 index values and 3 constant values. An empty list is returned if no such data is present in the log. """ - return self._force_constants(self.SECTION_QUADRATIC, 2) + qfc = self._force_constants(self._SECTION_QUADRATIC, 2) + return cast(List[Tuple[str, str, float, float, float]], qfc) @property def cubic_force_constants(self) -> List[Tuple[str, str, str, float, float, float]]: - """ Cubic force constants: 3 indices and 3 constant values. + """ Cubic force constants. (3 indices, 3 values) + + Returns: + A list of tuples each with 3 index values and 3 constant values. An empty list is returned if no such data is present in the log. """ - return self._force_constants(self.SECTION_CUBIC, 3) + cfc = self._force_constants(self._SECTION_CUBIC, 3) + return cast(List[Tuple[str, str, str, float, float, float]], cfc) @property def quartic_force_constants(self) -> List[Tuple[str, str, str, str, float, float, float]]: - """ Cubic force constants: 4 indices and 3 constant values. + """ Quartic force constants. (4 indices, 3 values) + + Returns: + A list of tuples each with 4 index values and 3 constant values. An empty list is returned if no such data is present in the log. """ - return self._force_constants(self.SECTION_QUARTIC, 4) + qfc = self._force_constants(self._SECTION_QUARTIC, 4) + return cast(List[Tuple[str, str, str, str, float, float, float]], qfc) def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: constants = [] @@ -107,12 +119,12 @@ def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: found_section = True break - # Now if section found look from this point on to get the corresponding constant data lines - # which is from when we start to get a match against the constants pattern until we + # Now if section found look from this line onwards to get the corresponding constant data + # lines which are from when we start to get a match against the constants pattern until we # do not again. const_found = False if found_section: - for j, line in enumerate(self._log[i:]): + for line in self._log[i:]: if not const_found: # If we have not found the first line that matches we keep looking # until we get a match (non-None) and then drop through into found @@ -125,7 +137,7 @@ def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: # such point as it does not match anymore then we break out const = re.match(pattern_constants, line) if const is not None: - clist = [] + clist = [] # type: List[Union[str, float]] for i in range(indices): clist.append(const.group('index{}'.format(i + 1))) for i in range(3): @@ -135,6 +147,3 @@ def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: break # End of matching lines return constants - - - From d3a28d8e20d3b4ebb4c95966242b70c1de05f7d8 Mon Sep 17 00:00:00 2001 From: woodsp Date: Sun, 9 Aug 2020 01:23:45 -0400 Subject: [PATCH 19/50] Fix style --- qiskit/chemistry/components/variational_forms/uvcc.py | 1 - 1 file changed, 1 deletion(-) diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 0d851eece7..f2a56a7a76 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -186,7 +186,6 @@ def construct_circuit(self, parameters: np.ndarray, q: Optional[QuantumRegister] def _construct_circuit_for_one_excited_operator( qubit_op_and_param: Tuple[WeightedPauliOperator, float], qr: QuantumRegister, num_time_slices: int) -> QuantumCircuit: - #List[Union[WeightedPauliOperator """ Construct the circuit building block corresponding to one excitation operator Args: From db7bacf0f44ca01a1246ca7d085b345ece9369bb Mon Sep 17 00:00:00 2001 From: woodsp Date: Sun, 9 Aug 2020 01:39:17 -0400 Subject: [PATCH 20/50] Fix mypy issues --- qiskit/chemistry/bosonic_operator.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 514d14c8e1..3d6ca45a3d 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -147,7 +147,7 @@ def _combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], else: a_z = np.asarray([0] * self._basis[m], dtype=np.bool) a_x = np.asarray([0] * self._basis[m], dtype=np.bool) - pauli_list = [[1, Pauli(a_z, a_x)]] + pauli_list = [(1, Pauli(a_z, a_x))] for m in range(1, self._num_modes): if m in modes: @@ -156,7 +156,7 @@ def _combine(self, modes: List[int], paulis: List[List[Tuple[float, Pauli]]], else: a_z = np.asarray([0] * self._basis[m], dtype=np.bool) a_x = np.asarray([0] * self._basis[m], dtype=np.bool) - new_list = [[1, Pauli(a_z, a_x)]] + new_list = [(1, Pauli(a_z, a_x))] pauli_list = self._extend(pauli_list, new_list) new_pauli_list = [] From 5e39d48c762e71427d9829df8fc84c99ba26e8f8 Mon Sep 17 00:00:00 2001 From: woodsp Date: Sun, 9 Aug 2020 18:49:44 -0400 Subject: [PATCH 21/50] Work in progress to process data for bosonic operator input --- .../drivers/gaussiand/gaussian_log_result.py | 166 +++++++++++++++++- test/chemistry/test_driver_gaussian_log.py | 9 + 2 files changed, 173 insertions(+), 2 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index f0e690eefc..50e8357b91 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -13,12 +13,15 @@ # that they have been altered from the originals. """ Gaussian Log File Result """ - -from typing import Union, List, Tuple, cast +import math +from typing import Dict, Union, List, Tuple, cast import copy import logging import re +import numpy as np + + logger = logging.getLogger(__name__) @@ -147,3 +150,162 @@ def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: break # End of matching lines return constants + + # ---------------------------------------------------------------------------------------- + # The following is to process the constants and produce an n-body array for input + # to the Bosonic Operator. It maybe these methods all should be in some other module + # but for now they are here + + @staticmethod + def _multinomial(indices: List[int]) -> float: + # For a given list of integers, computes the associated multinomial + tmp = set(indices) # Set of uniques indices + multinomial = 1 + for i, val in enumerate(tmp): + count = indices.count(val) + multinomial = multinomial * math.factorial(count) + return multinomial + + @staticmethod + def _process_entry_indices(entry: List[Union[str, float]]) -> List[int]: + num_indices = len(entry) - 3 + indices = entry[0:num_indices] + try: + return list(map(int, indices)) + except ValueError: + return [] + + def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]]]: + # Returns [value, idx0, idx1...] from 2 indices (quadratic) to 4 (quartic) + qua = self.quadratic_force_constants + cub = self.cubic_force_constants + qrt = self.quartic_force_constants + modes = [] + for entry in qua: + indices = self._process_entry_indices(list(entry)) + if indices: + factor = 2.0 + factor *= self._multinomial(indices) if normalize else 1.0 + line = [entry[2] / factor] + line.extend(indices) + modes.append(line) + modes.append([-x for x in line]) + for entry in cub: + indices = self._process_entry_indices(list(entry)) + if indices: + factor = 2.0 * math.sqrt(2.0) + factor *= self._multinomial(indices) if normalize else 1.0 + line = [entry[3] / factor] + line.extend(indices) + modes.append(line) + for entry in qrt: + indices = self._process_entry_indices(list(entry)) + if indices: + factor = 4.0 + factor *= self._multinomial(indices) if normalize else 1.0 + line = [entry[4] / factor] + line.extend(indices) + modes.append(line) + + return modes + + @staticmethod + def _harmonic_integrals(m: int, n: int, power: int, omega: int): + coeff = 0 + if power == 1: + if abs(n - m) == 1: + coeff = np.sqrt(n / (2 * omega)) + elif power == 2: + if abs(n - m) == 0: + coeff = (n + 1 / 2) / omega + elif abs(n - m) == 2: + coeff = np.sqrt(n * (n - 1)) / (2 * omega) + elif power == 3: + if abs(n - m) == 1: + coeff = 3 * np.power(n / (2 * omega), 3 / 2) + elif abs(n - m) == 3: + coeff = np.sqrt(n * (n - 1) * (n - 2)) / np.power(2 * omega, 3 / 2) + elif power == 4: + if abs(n - m) == 0: + coeff = (6 * n * (n + 1) + 3) / (4 * omega ** 2) + elif abs(n - m) == 2: + coeff = (n - 1 / 2) * np.sqrt(n * (n - 1)) / omega ** 2 + elif abs(n - m) == 4: + coeff = np.sqrt(n * (n - 1) * (n - 2) * (n - 3)) / (4 * omega ** 2) + else: + raise ValueError('The expansion order of the PES is too high.') + return coeff + + def _compute_harmonic_modes(self): + omega = {1: 1, 2: 1, 3: 1, 4: 1} + threshold = 1e-6 + # num_modes = 4 # unused + num_modals = 3 + + harmonics = [] + + entries = self._compute_modes() + for entry in entries: + coeff0 = entry[0] + indices = entry[1:] + # SPW - these negative indices are explicitly generated. Maybe there is some case for + # keeping them in the method that does but since they are thrown away here.... + if any([index < 0 for index in indices]): + continue + indexes = {} # type: Dict[int, int] + for i in indices: + if indexes.get(i) is None: + indexes[i] = 1 + else: + indexes[i] += 1 + + order = len(indexes.keys()) + modes = list(indexes.keys()) + + if order == 1: + for m in range(num_modals): + for n in range(num_modals): + coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], + omega[modes[0]]) + if abs(coeff) > threshold: + harmonics.append([modes[0], n, m, coeff]) + + elif order == 2: + for m in range(num_modals): + for n in range(num_modals): + coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], + omega[modes[0]]) + for j in range(num_modals): + for k in range(num_modals): + coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], + omega[modes[1]]) + if abs(coeff) > threshold: + harmonics.append([modes[0], n, m, + modes[1], j, k, coeff]) + elif order == 3: + for m in range(num_modals): + for n in range(num_modals): + coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], + omega[modes[0]]) + for j in range(num_modals): + for k in range(num_modals): + coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], + omega[modes[1]]) + for p in range(num_modals): + for q in range(num_modals): + coeff *= self._harmonic_integrals(p, q, indexes[modes[2]], + omega[modes[2]]) + if abs(coeff) > threshold: + harmonics.append([modes[0], n, m, + modes[1], j, k, + modes[2], p, q, coeff]) + else: + raise ValueError('Unexpected order value of {}'.format(order)) + + return harmonics + + def get_harmonic_array(self): + # Process the above into the array. The logic in the notebook to process a ham file + # does not seem to expect the sort of data above which has just been appended as lists + # rather than fout to a file. So there seems some mismatch here. + pass \ No newline at end of file diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 25e1c9960b..2e3854e408 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -124,6 +124,15 @@ def test_quartic_force_constants(self): ('3b', '3b', '3b', '3b', 220.54851, 0.82484, 0.01484)] self.assertListEqual(qfc, expected) + # This is just a dummy test at present to print out the stages of the computation + # to get to the array that will be sed as input for Bosonic Operator + def test_modes(self): + result = GaussianLogResult(self.logfile) + print("---------- OUT file equivalent ------------") + print(result._compute_modes()) + print("---------- HAM file equivalent ------------") + print(result._compute_harmonic_modes()) + if __name__ == '__main__': unittest.main() From 39c37625ef2eb3d97f7ef7224b97e4fe2f2b77c3 Mon Sep 17 00:00:00 2001 From: woodsp Date: Tue, 11 Aug 2020 18:01:36 -0400 Subject: [PATCH 22/50] Map indices A to H and fix harmonics --- .../drivers/gaussiand/gaussian_log_result.py | 68 +++++++++++++------ test/chemistry/test_driver_gaussian_log.py | 2 +- 2 files changed, 50 insertions(+), 20 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 50e8357b91..6c77c16636 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -151,6 +151,41 @@ def _force_constants(self, section_name: str, indices: int) -> List[Tuple]: return constants + @property + def a_to_h_numbering(self) -> Dict[str, int]: + """ A to H numbering mapping. + + Returns: + Dictionary mapping string A numbering such as '1', '3a' etc from forces modes + to H integer numbering + """ + a2h = {} # type: Dict[str, int] + + found_section = False + found_h = False + found_a = False + for line in self._log: + if not found_section: + if re.search(r'Input/Output\sinformation', line) is not None: + logger.debug(line) + found_section = True + else: + if re.search(r'\s+\(H\)\s+\|', line) is not None: + logger.debug(line) + found_h = True + h_nums = [x.strip() for x in line.split('|') if x and '(H)' not in x] + elif re.search(r'\s+\(A\)\s+\|', line) is not None: + logger.debug(line) + found_a = True + a_nums = [x.strip() for x in line.split('|') if x and '(A)' not in x] + + if found_h and found_a: + for i, a_num in enumerate(a_nums): + a2h[a_num] = int(h_nums[i]) + break + + return a2h + # ---------------------------------------------------------------------------------------- # The following is to process the constants and produce an n-body array for input # to the Bosonic Operator. It maybe these methods all should be in some other module @@ -166,14 +201,15 @@ def _multinomial(indices: List[int]) -> float: multinomial = multinomial * math.factorial(count) return multinomial - @staticmethod - def _process_entry_indices(entry: List[Union[str, float]]) -> List[int]: + def _process_entry_indices(self, entry: List[Union[str, float]]) -> List[int]: + # a2h gives us say '3a' -> 1, '3b' -> 2 etc. The H values can be 1 thru 4 + # but we want them numbered in reverse order so the 'a2h_vals + 1 - a2h[x]' + # takes care of this + a2h = self.a_to_h_numbering + a2h_vals = max(list(a2h.values())) + num_indices = len(entry) - 3 - indices = entry[0:num_indices] - try: - return list(map(int, indices)) - except ValueError: - return [] + return [a2h_vals + 1 - a2h[x] for x in entry[0:num_indices]] def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]]]: # Returns [value, idx0, idx1...] from 2 indices (quadratic) to 4 (quartic) @@ -236,10 +272,9 @@ def _harmonic_integrals(m: int, n: int, power: int, omega: int): raise ValueError('The expansion order of the PES is too high.') return coeff - def _compute_harmonic_modes(self): + def compute_harmonic_modes(self, threshold=1e-6): omega = {1: 1, 2: 1, 3: 1, 4: 1} - threshold = 1e-6 - # num_modes = 4 # unused + # num_modes = 4 # unused num_modals = 3 harmonics = [] @@ -248,8 +283,9 @@ def _compute_harmonic_modes(self): for entry in entries: coeff0 = entry[0] indices = entry[1:] - # SPW - these negative indices are explicitly generated. Maybe there is some case for - # keeping them in the method that does but since they are thrown away here.... + + # Note: these negative indices as detected below are explicitly generated in + # _compute_modes for other potential uses. They are not wanted by this logic. if any([index < 0 for index in indices]): continue indexes = {} # type: Dict[int, int] @@ -302,10 +338,4 @@ def _compute_harmonic_modes(self): else: raise ValueError('Unexpected order value of {}'.format(order)) - return harmonics - - def get_harmonic_array(self): - # Process the above into the array. The logic in the notebook to process a ham file - # does not seem to expect the sort of data above which has just been appended as lists - # rather than fout to a file. So there seems some mismatch here. - pass \ No newline at end of file + return harmonics diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 2e3854e408..45213e96b6 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -131,7 +131,7 @@ def test_modes(self): print("---------- OUT file equivalent ------------") print(result._compute_modes()) print("---------- HAM file equivalent ------------") - print(result._compute_harmonic_modes()) + print(result.compute_harmonic_modes()) if __name__ == '__main__': From 43bb3f7c459d816f59379856ce4ede8465ebcb34 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Mon, 17 Aug 2020 10:40:59 +0200 Subject: [PATCH 23/50] Modified the harmonic integral code to take into consideration the kinetic terms. Removed the omega dependance since it's already taken care of by the parser. added the number of modals as a argument such that it can be modulated by the user. --- .../drivers/gaussiand/gaussian_log_result.py | 47 +++++++++++-------- 1 file changed, 27 insertions(+), 20 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 6c77c16636..dec7817f54 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -246,36 +246,41 @@ def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]] return modes @staticmethod - def _harmonic_integrals(m: int, n: int, power: int, omega: int): + def _harmonic_integrals(m: int, n: int, power: int, kinetic_term = False): coeff = 0 if power == 1: if abs(n - m) == 1: - coeff = np.sqrt(n / (2 * omega)) - elif power == 2: + coeff = np.sqrt(n / 2 ) + elif power == 2 and kinetic_term==True: + if abs(n-m) == 0: + coeff = (n + 1/2) + elif abs(n-m) ==2: + coeff = - np.sqrt(n*(n-1))/2 + elif power == 2 and kinetic_term==False: if abs(n - m) == 0: - coeff = (n + 1 / 2) / omega + coeff = (n + 1 / 2) elif abs(n - m) == 2: - coeff = np.sqrt(n * (n - 1)) / (2 * omega) + coeff = np.sqrt(n * (n - 1)) / 2 elif power == 3: if abs(n - m) == 1: - coeff = 3 * np.power(n / (2 * omega), 3 / 2) + coeff = 3 * np.power(n / 2 , 3 / 2) elif abs(n - m) == 3: - coeff = np.sqrt(n * (n - 1) * (n - 2)) / np.power(2 * omega, 3 / 2) + coeff = np.sqrt(n * (n - 1) * (n - 2)) / np.power(2, 3 / 2) elif power == 4: if abs(n - m) == 0: - coeff = (6 * n * (n + 1) + 3) / (4 * omega ** 2) + coeff = (6 * n * (n + 1) + 3) / (4 ** 2) elif abs(n - m) == 2: - coeff = (n - 1 / 2) * np.sqrt(n * (n - 1)) / omega ** 2 + coeff = (n - 1 / 2) * np.sqrt(n * (n - 1)) elif abs(n - m) == 4: - coeff = np.sqrt(n * (n - 1) * (n - 2) * (n - 3)) / (4 * omega ** 2) + coeff = np.sqrt(n * (n - 1) * (n - 2) * (n - 3)) / 4 else: raise ValueError('The expansion order of the PES is too high.') return coeff - def compute_harmonic_modes(self, threshold=1e-6): - omega = {1: 1, 2: 1, 3: 1, 4: 1} + def compute_harmonic_modes(self, num_modals, threshold=1e-6): + #omega = {1: 1, 2: 1, 3: 1, 4: 1} # num_modes = 4 # unused - num_modals = 3 + #num_modals = 3 # this should be an argument of the function harmonics = [] @@ -284,10 +289,12 @@ def compute_harmonic_modes(self, threshold=1e-6): coeff0 = entry[0] indices = entry[1:] + kinetic_term = False + # Note: these negative indices as detected below are explicitly generated in # _compute_modes for other potential uses. They are not wanted by this logic. if any([index < 0 for index in indices]): - continue + kinetic_term = True indexes = {} # type: Dict[int, int] for i in indices: if indexes.get(i) is None: @@ -302,7 +309,7 @@ def compute_harmonic_modes(self, threshold=1e-6): for m in range(num_modals): for n in range(num_modals): coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - omega[modes[0]]) + kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonics.append([modes[0], n, m, coeff]) @@ -310,11 +317,11 @@ def compute_harmonic_modes(self, threshold=1e-6): for m in range(num_modals): for n in range(num_modals): coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - omega[modes[0]]) + kinetic_term=kinetic_term) for j in range(num_modals): for k in range(num_modals): coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], - omega[modes[1]]) + kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonics.append([modes[0], n, m, modes[1], j, k, coeff]) @@ -322,15 +329,15 @@ def compute_harmonic_modes(self, threshold=1e-6): for m in range(num_modals): for n in range(num_modals): coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - omega[modes[0]]) + kinetic_term=kinetic_term) for j in range(num_modals): for k in range(num_modals): coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], - omega[modes[1]]) + kinetic_term=kinetic_term) for p in range(num_modals): for q in range(num_modals): coeff *= self._harmonic_integrals(p, q, indexes[modes[2]], - omega[modes[2]]) + kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonics.append([modes[0], n, m, modes[1], j, k, From 152434eda84dbcb8719f7fc75cae5d6cc98eb9ee Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Fri, 21 Aug 2020 11:26:06 +0200 Subject: [PATCH 24/50] changed the indexing to match the bosonic operator input + added docstring --- .../drivers/gaussiand/gaussian_log_result.py | 72 +++++++++++++++---- 1 file changed, 57 insertions(+), 15 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index dec7817f54..a23be06999 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -246,7 +246,20 @@ def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]] return modes @staticmethod - def _harmonic_integrals(m: int, n: int, power: int, kinetic_term = False): + def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) -> float: + """ + This computes the integrals of the Hamiltonian with the harmonic basis as shown in + J. Chem. Phys. 135, 134108 (2011); https://doi.org/10.1063/1.3644895 (Table 1) + Args: + m: first modal index + n: second modal index + power: the exponent on the coordinate (Q, Q^2, Q^3 or Q^4) + kinetic_term: needs to be set to true to do the integral of the + kinetic part of the hamiltonian d^2/dQ^2 + + Returns: the value of the integral + + """ coeff = 0 if power == 1: if abs(n - m) == 1: @@ -254,11 +267,11 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term = False): elif power == 2 and kinetic_term==True: if abs(n-m) == 0: coeff = (n + 1/2) - elif abs(n-m) ==2: - coeff = - np.sqrt(n*(n-1))/2 + elif abs(n-m) == 2: + coeff = - np.sqrt(n * (n - 1)) / 2 elif power == 2 and kinetic_term==False: if abs(n - m) == 0: - coeff = (n + 1 / 2) + coeff = (n + 1/2) elif abs(n - m) == 2: coeff = np.sqrt(n * (n - 1)) / 2 elif power == 3: @@ -277,12 +290,28 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term = False): raise ValueError('The expansion order of the PES is too high.') return coeff - def compute_harmonic_modes(self, num_modals, threshold=1e-6): - #omega = {1: 1, 2: 1, 3: 1, 4: 1} - # num_modes = 4 # unused - #num_modals = 3 # this should be an argument of the function + def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) -> List[ + Tuple[List[List[int]], float]]: + """ + This prepares an array object representing a bosonic hamiltonian expressed + in the harmonic basis. This object can directly be given to the BosonicOperator + class to be mapped to a qubit hamiltonian. + Args: + num_modals: number of modals per mode + threshold: the matrix elements of value below this threshold are discarded + + Returns: a bosonic hamiltonian in the harmonic basis - harmonics = [] + """ + + num_modes = len(self.a_to_h_numbering) + + harmonic_dict = {1:np.zeros((num_modes, num_modals, num_modals)), + 2:np.zeros((num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals)), + 3:np.zeros((num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals))} entries = self._compute_modes() for entry in entries: @@ -295,6 +324,7 @@ def compute_harmonic_modes(self, num_modals, threshold=1e-6): # _compute_modes for other potential uses. They are not wanted by this logic. if any([index < 0 for index in indices]): kinetic_term = True + indices = np.absolute(indices) indexes = {} # type: Dict[int, int] for i in indices: if indexes.get(i) is None: @@ -311,7 +341,7 @@ def compute_harmonic_modes(self, num_modals, threshold=1e-6): coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], kinetic_term=kinetic_term) if abs(coeff) > threshold: - harmonics.append([modes[0], n, m, coeff]) + harmonic_dict[1][modes[0]-1, n, m] += coeff elif order == 2: for m in range(num_modals): @@ -323,8 +353,8 @@ def compute_harmonic_modes(self, num_modals, threshold=1e-6): coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], kinetic_term=kinetic_term) if abs(coeff) > threshold: - harmonics.append([modes[0], n, m, - modes[1], j, k, coeff]) + harmonic_dict[2][modes[0]-1, n, m, + modes[1]-1, j, k] += coeff elif order == 3: for m in range(num_modals): for n in range(num_modals): @@ -339,10 +369,22 @@ def compute_harmonic_modes(self, num_modals, threshold=1e-6): coeff *= self._harmonic_integrals(p, q, indexes[modes[2]], kinetic_term=kinetic_term) if abs(coeff) > threshold: - harmonics.append([modes[0], n, m, - modes[1], j, k, - modes[2], p, q, coeff]) + harmonic_dict[3][modes[0]-1, n, m, + modes[1]-1, j, k, + modes[2]-1, p, q] += coeff else: raise ValueError('Unexpected order value of {}'.format(order)) + harmonics = [] + for idx in [1, 2, 3]: + all_indices = np.nonzero(harmonic_dict[idx] > threshold) + if len(all_indices[0]) != 0: + harmonics.append([]) + values = harmonic_dict[idx][all_indices] + for i in range(len(all_indices[0])): + harmonics[idx - 1].append([[[all_indices[3 * j][i], all_indices[3 * j + 1][i], + all_indices[3 * j + 2][i]] for j in range(idx)], + values[i]]) + return harmonics + From b94297add183455e9225f972bce875bd426c3b8f Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 21 Aug 2020 17:28:35 -0400 Subject: [PATCH 25/50] Fix lint --- .../drivers/gaussiand/gaussian_log_result.py | 59 +++++++++++-------- test/chemistry/test_driver_gaussian_log.py | 3 +- 2 files changed, 35 insertions(+), 27 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index a23be06999..c815b7d248 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -196,7 +196,7 @@ def _multinomial(indices: List[int]) -> float: # For a given list of integers, computes the associated multinomial tmp = set(indices) # Set of uniques indices multinomial = 1 - for i, val in enumerate(tmp): + for val in tmp: count = indices.count(val) multinomial = multinomial * math.factorial(count) return multinomial @@ -247,9 +247,11 @@ def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]] @staticmethod def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) -> float: - """ - This computes the integrals of the Hamiltonian with the harmonic basis as shown in - J. Chem. Phys. 135, 134108 (2011); https://doi.org/10.1063/1.3644895 (Table 1) + r""" Computes the integral of the Hamiltonian with the harmonic basis. + + This computation is as shown in J. Chem. Phys. 135, 134108 (2011); + https://doi.org/10.1063/1.3644895 (Table 1) + Args: m: first modal index n: second modal index @@ -257,26 +259,29 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) kinetic_term: needs to be set to true to do the integral of the kinetic part of the hamiltonian d^2/dQ^2 - Returns: the value of the integral + Returns: + The value of the integral + Raises: + ValueError: If power is invalid """ coeff = 0 if power == 1: if abs(n - m) == 1: - coeff = np.sqrt(n / 2 ) - elif power == 2 and kinetic_term==True: + coeff = np.sqrt(n / 2) + elif power == 2 and kinetic_term is True: if abs(n-m) == 0: coeff = (n + 1/2) elif abs(n-m) == 2: coeff = - np.sqrt(n * (n - 1)) / 2 - elif power == 2 and kinetic_term==False: + elif power == 2 and kinetic_term is False: if abs(n - m) == 0: coeff = (n + 1/2) elif abs(n - m) == 2: coeff = np.sqrt(n * (n - 1)) / 2 elif power == 3: if abs(n - m) == 1: - coeff = 3 * np.power(n / 2 , 3 / 2) + coeff = 3 * np.power(n / 2, 3 / 2) elif abs(n - m) == 3: coeff = np.sqrt(n * (n - 1) * (n - 2)) / np.power(2, 3 / 2) elif power == 4: @@ -287,11 +292,11 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) elif abs(n - m) == 4: coeff = np.sqrt(n * (n - 1) * (n - 2) * (n - 3)) / 4 else: - raise ValueError('The expansion order of the PES is too high.') + raise ValueError('The expansion power {} is not supported.'.format(power)) return coeff - def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) -> List[ - Tuple[List[List[int]], float]]: + def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) \ + -> List[Tuple[List[List[int]], float]]: """ This prepares an array object representing a bosonic hamiltonian expressed in the harmonic basis. This object can directly be given to the BosonicOperator @@ -300,18 +305,21 @@ class to be mapped to a qubit hamiltonian. num_modals: number of modals per mode threshold: the matrix elements of value below this threshold are discarded - Returns: a bosonic hamiltonian in the harmonic basis + Returns: + Array as input to creation of a bosonic hamiltonian in the harmonic basis + Raises: + ValueError: If problem with order value from computed modes """ num_modes = len(self.a_to_h_numbering) - harmonic_dict = {1:np.zeros((num_modes, num_modals, num_modals)), - 2:np.zeros((num_modes, num_modals, num_modals, - num_modes, num_modals, num_modals)), - 3:np.zeros((num_modes, num_modals, num_modals, - num_modes, num_modals, num_modals, - num_modes, num_modals, num_modals))} + harmonic_dict = {1: np.zeros((num_modes, num_modals, num_modals)), + 2: np.zeros((num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals)), + 3: np.zeros((num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals, + num_modes, num_modals, num_modals))} entries = self._compute_modes() for entry in entries: @@ -354,7 +362,7 @@ class to be mapped to a qubit hamiltonian. kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonic_dict[2][modes[0]-1, n, m, - modes[1]-1, j, k] += coeff + modes[1]-1, j, k] += coeff elif order == 3: for m in range(num_modals): for n in range(num_modals): @@ -364,14 +372,14 @@ class to be mapped to a qubit hamiltonian. for k in range(num_modals): coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], kinetic_term=kinetic_term) - for p in range(num_modals): - for q in range(num_modals): - coeff *= self._harmonic_integrals(p, q, indexes[modes[2]], + for q in range(num_modals): + for r in range(num_modals): + coeff *= self._harmonic_integrals(q, r, indexes[modes[2]], kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonic_dict[3][modes[0]-1, n, m, - modes[1]-1, j, k, - modes[2]-1, p, q] += coeff + modes[1]-1, j, k, + modes[2]-1, q, r] += coeff else: raise ValueError('Unexpected order value of {}'.format(order)) @@ -387,4 +395,3 @@ class to be mapped to a qubit hamiltonian. values[i]]) return harmonics - diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 45213e96b6..1f67ffa6bb 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -127,11 +127,12 @@ def test_quartic_force_constants(self): # This is just a dummy test at present to print out the stages of the computation # to get to the array that will be sed as input for Bosonic Operator def test_modes(self): + """ Placeholder """ result = GaussianLogResult(self.logfile) print("---------- OUT file equivalent ------------") print(result._compute_modes()) print("---------- HAM file equivalent ------------") - print(result.compute_harmonic_modes()) + print(result.compute_harmonic_modes(num_modals=3)) if __name__ == '__main__': From 3762005345adc6229f729d77c6b0b67c4edd19b5 Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 21 Aug 2020 18:07:28 -0400 Subject: [PATCH 26/50] Fix mypy issues --- .../drivers/gaussiand/gaussian_log_result.py | 32 ++++++++++--------- 1 file changed, 17 insertions(+), 15 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index c815b7d248..3bd276c77e 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -208,8 +208,10 @@ def _process_entry_indices(self, entry: List[Union[str, float]]) -> List[int]: a2h = self.a_to_h_numbering a2h_vals = max(list(a2h.values())) + # There are 3 float entries in the list at the end, the other entries up + # front are the indices (string type). num_indices = len(entry) - 3 - return [a2h_vals + 1 - a2h[x] for x in entry[0:num_indices]] + return [a2h_vals + 1 - a2h[cast(str, x)] for x in entry[0:num_indices]] def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]]]: # Returns [value, idx0, idx1...] from 2 indices (quadratic) to 4 (quartic) @@ -226,20 +228,20 @@ def _compute_modes(self, normalize: bool = True) -> List[List[Union[int, float]] line.extend(indices) modes.append(line) modes.append([-x for x in line]) - for entry in cub: - indices = self._process_entry_indices(list(entry)) + for entry_c in cub: + indices = self._process_entry_indices(list(entry_c)) if indices: factor = 2.0 * math.sqrt(2.0) factor *= self._multinomial(indices) if normalize else 1.0 - line = [entry[3] / factor] + line = [entry_c[3] / factor] line.extend(indices) modes.append(line) - for entry in qrt: - indices = self._process_entry_indices(list(entry)) + for entry_q in qrt: + indices = self._process_entry_indices(list(entry_q)) if indices: factor = 4.0 factor *= self._multinomial(indices) if normalize else 1.0 - line = [entry[4] / factor] + line = [entry_q[4] / factor] line.extend(indices) modes.append(line) @@ -265,7 +267,7 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) Raises: ValueError: If power is invalid """ - coeff = 0 + coeff = 0.0 if power == 1: if abs(n - m) == 1: coeff = np.sqrt(n / 2) @@ -296,7 +298,7 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) return coeff def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) \ - -> List[Tuple[List[List[int]], float]]: + -> List[List[Tuple[List[List[int]], float]]]: """ This prepares an array object representing a bosonic hamiltonian expressed in the harmonic basis. This object can directly be given to the BosonicOperator @@ -322,9 +324,9 @@ class to be mapped to a qubit hamiltonian. num_modes, num_modals, num_modals))} entries = self._compute_modes() - for entry in entries: - coeff0 = entry[0] - indices = entry[1:] + for entry in entries: # Entry is coeff (float) followed by indices (ints) + coeff0 = cast(float, entry[0]) + indices = cast(List[int], entry[1:]) kinetic_term = False @@ -383,15 +385,15 @@ class to be mapped to a qubit hamiltonian. else: raise ValueError('Unexpected order value of {}'.format(order)) - harmonics = [] + harmonics = [] # type: List[List[Tuple[List[List[int]], float]]] for idx in [1, 2, 3]: all_indices = np.nonzero(harmonic_dict[idx] > threshold) if len(all_indices[0]) != 0: harmonics.append([]) values = harmonic_dict[idx][all_indices] for i in range(len(all_indices[0])): - harmonics[idx - 1].append([[[all_indices[3 * j][i], all_indices[3 * j + 1][i], + harmonics[idx - 1].append(([[all_indices[3 * j][i], all_indices[3 * j + 1][i], all_indices[3 * j + 2][i]] for j in range(idx)], - values[i]]) + values[i])) return harmonics From 5df1ecc22eec66ce80be52015cdd16a843e9d968 Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 21 Aug 2020 19:06:38 -0400 Subject: [PATCH 27/50] Update unit test for gaussian log result --- test/chemistry/test_driver_gaussian_log.py | 76 +++++++++++++++++++++- 1 file changed, 74 insertions(+), 2 deletions(-) diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 1f67ffa6bb..87a5d9f957 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -18,6 +18,8 @@ from test.chemistry import QiskitChemistryTestCase +import numpy as np + from qiskit.chemistry.drivers import GaussianLogDriver, GaussianLogResult from qiskit.chemistry import QiskitChemistryError @@ -124,9 +126,79 @@ def test_quartic_force_constants(self): ('3b', '3b', '3b', '3b', 220.54851, 0.82484, 0.01484)] self.assertListEqual(qfc, expected) + def test_compute_modes(self): + """ Test the internal function that is computing modes """ + result = GaussianLogResult(self.logfile) + modes = result._compute_modes() + expected = [[352.3005875, 2, 2], + [-352.3005875, -2, -2], + [631.6153975, 1, 1], + [-631.6153975, -1, -1], + [115.653915, 4, 4], + [-115.653915, -4, -4], + [115.653915, 3, 3], + [-115.653915, -3, -3], + [-15.341901966295344, 2, 2, 2], + [-88.2017421687633, 1, 1, 2], + [42.40478531359112, 4, 4, 2], + [26.25167512727164, 4, 3, 2], + [2.2874639206341865, 3, 3, 2], + [0.4207357291666667, 2, 2, 2, 2], + [4.9425425, 1, 1, 2, 2], + [1.6122932291666665, 1, 1, 1, 1], + [-4.194299375, 4, 4, 2, 2], + [-4.194299375, 3, 3, 2, 2], + [-10.20589125, 4, 4, 1, 1], + [-10.20589125, 3, 3, 1, 1], + [2.2973803125, 4, 4, 4, 4], + [2.7821204166666664, 4, 4, 4, 3], + [7.329224375, 4, 4, 3, 3], + [-2.7821200000000004, 4, 3, 3, 3], + [2.2973803125, 3, 3, 3, 3] + ] + for i, entry in enumerate(modes): + with self.subTest(i=i, entry=entry): + self.assertAlmostEqual(entry[0], expected[i][0]) + self.assertListEqual(entry[1:], expected[i][1:]) + + def test_harmonic_modes(self): + """ Test harmonic modes """ + result = GaussianLogResult(self.logfile) + hmodes = result.compute_harmonic_modes(num_modals=3) + expected = [[([[0, 0, 0]], 0.30230498046875), + ([[0, 1, 1]], 1.5115249023437498), + ([[0, 2, 0]], 896.6592517749883), + ([[0, 2, 2]], 3.9299647460937495), + ([[1, 0, 0]], 0.07888794921875), + ([[1, 1, 1]], 0.39443974609375), + ([[1, 2, 0]], 499.120784136053), + ([[1, 2, 2]], 1.0255433398437501), + ([[2, 0, 0]], 0.43075880859375004), + ([[2, 1, 1]], 2.15379404296875), + ([[2, 2, 0]], 168.4328147283448), + ([[2, 2, 2]], 5.59986451171875), + ([[3, 0, 0]], 0.43075880859375004), + ([[3, 1, 1]], 2.15379404296875), + ([[3, 2, 0]], 168.4328147283448), + ([[3, 2, 2]], 5.59986451171875)], + [([[0, 0, 0], [1, 0, 0]], 1.235635625), + ([[0, 1, 1], [1, 0, 0]], 3.706906875), + ([[0, 2, 0], [1, 0, 0]], 1.747452659026356), + ([[0, 2, 2], [1, 0, 0]], 6.1781781250000005), + ([[3, 0, 0], [2, 0, 0]], 1.83230609375), + ([[3, 1, 1], [2, 0, 0]], 5.49691828125), + ([[3, 2, 0], [2, 0, 0]], 2.591272128200118), + ([[3, 2, 2], [2, 0, 0]], 9.16153046875)]] + + for i, hmode in enumerate(hmodes): + for j, entry in enumerate(hmode): + with self.subTest(i=i, j=j, entry=entry): + self.assertListEqual(entry[0], expected[i][j][0]) + self.assertAlmostEqual(entry[1], expected[i][j][1]) + # This is just a dummy test at present to print out the stages of the computation - # to get to the array that will be sed as input for Bosonic Operator - def test_modes(self): + # to get to the arrays that will be used to compute input for Bosonic Operator + def _test_modes(self): """ Placeholder """ result = GaussianLogResult(self.logfile) print("---------- OUT file equivalent ------------") From c106b2d6382eecedf6c5ebf4796e674a828e96d0 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Mon, 24 Aug 2020 19:16:19 +0200 Subject: [PATCH 28/50] parametrized circuit capability for chc and uvcc --- .../chemistry/components/variational_forms/chc.py | 10 ++++++---- .../chemistry/components/variational_forms/uvcc.py | 13 ++++++++----- 2 files changed, 14 insertions(+), 9 deletions(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index bc925c7c11..d59b2409cb 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -14,12 +14,14 @@ """ Compact heuristic ansatz for Chemistry """ -from typing import List, Optional +from typing import List, Optional, Union import numpy as np from qiskit import QuantumRegister, QuantumCircuit +from qiskit.circuit import ParameterVector, Parameter + from qiskit.aqua.components.variational_forms import VariationalForm from qiskit.aqua.components.initial_states import InitialState @@ -69,10 +71,10 @@ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, else: self._entangler_map = VariationalForm.validate_entangler_map(entangler_map, num_qubits) self._initial_state = initial_state - self._support_parameterized_circuit = False + self._support_parameterized_circuit = True - def construct_circuit(self, parameters: np.ndarray, q: Optional[QuantumRegister] = None) \ - -> QuantumCircuit: + def construct_circuit(self, parameters: Union(np.ndarray, list[Parameter], ParameterVector), + q: Optional[QuantumRegister] = None) -> QuantumCircuit: """ Construct the variational form, given its parameters. diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index f2a56a7a76..d151e6bfe9 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -15,7 +15,7 @@ import logging import sys -from typing import Optional, List, Tuple +from typing import Optional, List, Tuple, Union import numpy as np @@ -23,6 +23,8 @@ from qiskit.tools import parallel_map from qiskit.tools.events import TextProgressBar +from qiskit.circuit import ParameterVector, Parameter + from qiskit.aqua import aqua_globals from qiskit.aqua.operators import WeightedPauliOperator from qiskit.aqua.components.initial_states import InitialState @@ -84,7 +86,7 @@ def __init__(self, num_qubits: int, self._logging_construct_circuit = True self._shallow_circuit_concat = shallow_circuit_concat - self._support_parameterized_circuit = False + self._support_parameterized_circuit = True def _build_hopping_operators(self): if logger.isEnabledFor(logging.DEBUG): @@ -137,8 +139,8 @@ def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: s return qubit_op - def construct_circuit(self, parameters: np.ndarray, q: Optional[QuantumRegister] = None) \ - -> QuantumCircuit: + def construct_circuit(self, parameters: Union(np.ndarray, list[Parameter], ParameterVector), + q: Optional[QuantumRegister] = None) -> QuantumCircuit: """Construct the variational form, given its parameters. Args: @@ -198,7 +200,8 @@ def _construct_circuit_for_one_excited_operator( The quantum circuit """ qubit_op, param = qubit_op_and_param - qc = qubit_op.evolve(state_in=None, evo_time=param * -1j, num_time_slices=num_time_slices, + qubit_op = qubit_op * -1j + qc = qubit_op.evolve(state_in=None, evo_time=param, num_time_slices=num_time_slices, quantum_registers=qr) return qc From 8ecb568d334e8d3001968ddac51c0bcf26ab9d08 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 26 Aug 2020 14:23:27 +0200 Subject: [PATCH 29/50] fixed the harmonic integrals --- .../drivers/gaussiand/gaussian_log_result.py | 97 ++++++++++++++----- 1 file changed, 72 insertions(+), 25 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 3bd276c77e..89bdaa10a2 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -297,7 +297,8 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) raise ValueError('The expansion power {} is not supported.'.format(power)) return coeff - def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) \ + def compute_harmonic_modes(self, num_modals: int, truncation_order: int = 3, + threshold: float = 1e-6) \ -> List[List[Tuple[List[List[int]], float]]]: """ This prepares an array object representing a bosonic hamiltonian expressed @@ -305,6 +306,8 @@ def compute_harmonic_modes(self, num_modals: int, threshold: float = 1e-6) \ class to be mapped to a qubit hamiltonian. Args: num_modals: number of modals per mode + truncation_order: where is the Hamiltonian expansion trunctation (1 for having only + 1-body terms, 2 for having on 1- and 2-body terms...) threshold: the matrix elements of value below this threshold are discarded Returns: @@ -347,52 +350,96 @@ class to be mapped to a qubit hamiltonian. if order == 1: for m in range(num_modals): - for n in range(num_modals): + for n in range(m+1): + coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], kinetic_term=kinetic_term) + + if modes[0] - 1 == 1 and m in [0, 1] and n in [0, 1]: + print(modes[0] - 1, m, n, coeff) + if abs(coeff) > threshold: - harmonic_dict[1][modes[0]-1, n, m] += coeff + harmonic_dict[1][modes[0]-1, m, n] += coeff + if m != n: + harmonic_dict[1][modes[0] - 1, n, m] += coeff elif order == 2: for m in range(num_modals): - for n in range(num_modals): - coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], + for n in range(m+1): + coeff1 = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], kinetic_term=kinetic_term) for j in range(num_modals): - for k in range(num_modals): - coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], + for k in range(j+1): + coeff = coeff1 * self._harmonic_integrals(j, k, indexes[modes[1]], kinetic_term=kinetic_term) if abs(coeff) > threshold: - harmonic_dict[2][modes[0]-1, n, m, - modes[1]-1, j, k] += coeff + harmonic_dict[2][modes[0] - 1, m, n, + modes[1] - 1, j, k] += coeff + if m != n: + harmonic_dict[2][modes[0] - 1, n, m, + modes[1] - 1, j, k] += coeff + if j != k: + harmonic_dict[2][modes[0] - 1, m, n, + modes[1] - 1, k, j] += coeff + if m!=n and j!=k: + harmonic_dict[2][modes[0] - 1, n, m, + modes[1] - 1, k, j] += coeff elif order == 3: for m in range(num_modals): - for n in range(num_modals): - coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], + for n in range(m+1): + coeff1 = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], kinetic_term=kinetic_term) for j in range(num_modals): - for k in range(num_modals): - coeff *= self._harmonic_integrals(j, k, indexes[modes[1]], + for k in range(j+1): + coeff2 = coeff1 * self._harmonic_integrals(j, k, indexes[modes[1]], kinetic_term=kinetic_term) - for q in range(num_modals): - for r in range(num_modals): - coeff *= self._harmonic_integrals(q, r, indexes[modes[2]], + for p in range(num_modals): + for q in range(p+1): + coeff = coeff2 * self._harmonic_integrals(p, q, indexes[modes[2]], kinetic_term=kinetic_term) if abs(coeff) > threshold: - harmonic_dict[3][modes[0]-1, n, m, - modes[1]-1, j, k, - modes[2]-1, q, r] += coeff + harmonic_dict[3][modes[0] - 1, m, n, + modes[1] - 1, j, k, + modes[2] - 1, p, q] += coeff + if m != n : + harmonic_dict[3][modes[0] - 1, n, m, + modes[1] - 1, j, k, + modes[2] - 1, p, q] += coeff + if k != j: + harmonic_dict[3][modes[0] - 1, m, n, + modes[1] - 1, k, j, + modes[2] - 1, p, q] += coeff + if p != q: + harmonic_dict[3][modes[0] - 1, m, n, + modes[1] - 1, j, k, + modes[2] - 1, q, p] += coeff + if m != n and k != j: + harmonic_dict[3][modes[0] - 1, n, m, + modes[1] - 1, k, j, + modes[2] - 1, p, q] += coeff + if m != n and p != q: + harmonic_dict[3][modes[0] - 1, n, m, + modes[1] - 1, j, k, + modes[2] - 1, q, p] += coeff + if p != q and k != j: + harmonic_dict[3][modes[0] - 1, m, n, + modes[1] - 1, k, j, + modes[2] - 1, q, p] += coeff + if m != n and j != k and p != q: + harmonic_dict[3][modes[0] - 1, n, m, + modes[1] - 1, k, j, + modes[2] - 1, q, p] += coeff else: raise ValueError('Unexpected order value of {}'.format(order)) - harmonics = [] # type: List[List[Tuple[List[List[int]], float]]] - for idx in [1, 2, 3]: - all_indices = np.nonzero(harmonic_dict[idx] > threshold) + harmonics = [] # type: List[List[Tuple[List[List[int]], float]]] + for idx in range(1, truncation_order + 1): + all_indices = np.nonzero(harmonic_dict[idx]) if len(all_indices[0]) != 0: harmonics.append([]) - values = harmonic_dict[idx][all_indices] - for i in range(len(all_indices[0])): - harmonics[idx - 1].append(([[all_indices[3 * j][i], all_indices[3 * j + 1][i], + values = harmonic_dict[idx][all_indices] + for i in range(len(all_indices[0])): + harmonics[- 1].append(([[all_indices[3 * j][i], all_indices[3 * j + 1][i], all_indices[3 * j + 2][i]] for j in range(idx)], values[i])) From fd8219e588d6ce93a7cb51dc7d34006f91afa240 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 26 Aug 2020 15:16:01 +0200 Subject: [PATCH 30/50] parametrized circuit fixed for chc and uvcc --- qiskit/chemistry/components/variational_forms/chc.py | 2 +- qiskit/chemistry/components/variational_forms/uvcc.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index d59b2409cb..1ee2a278bc 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -73,7 +73,7 @@ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, self._initial_state = initial_state self._support_parameterized_circuit = True - def construct_circuit(self, parameters: Union(np.ndarray, list[Parameter], ParameterVector), + def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], q: Optional[QuantumRegister] = None) -> QuantumCircuit: """ Construct the variational form, given its parameters. diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index d151e6bfe9..9da7d4738c 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -139,7 +139,7 @@ def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: s return qubit_op - def construct_circuit(self, parameters: Union(np.ndarray, list[Parameter], ParameterVector), + def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], q: Optional[QuantumRegister] = None) -> QuantumCircuit: """Construct the variational form, given its parameters. From 5f0fa0d4618621e9945d0f858b11a2d3838cdb5e Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 26 Aug 2020 15:22:08 +0200 Subject: [PATCH 31/50] unit tests for vscf, uvcc and chc --- test/chemistry/test_chc_vscf.py | 87 +++++++++++++++++++++++ test/chemistry/test_initial_state_vscf.py | 49 +++++++++++++ test/chemistry/test_uvcc_vscf.py | 84 ++++++++++++++++++++++ 3 files changed, 220 insertions(+) create mode 100644 test/chemistry/test_chc_vscf.py create mode 100644 test/chemistry/test_initial_state_vscf.py create mode 100644 test/chemistry/test_uvcc_vscf.py diff --git a/test/chemistry/test_chc_vscf.py b/test/chemistry/test_chc_vscf.py new file mode 100644 index 0000000000..e7659ac20c --- /dev/null +++ b/test/chemistry/test_chc_vscf.py @@ -0,0 +1,87 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2019, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test of UVCC and VSCF Aqua extensions """ + +from test.chemistry import QiskitChemistryTestCase + +from ddt import ddt, idata, unpack + +from qiskit import Aer +from qiskit.chemistry import BosonicOperator + +from qiskit.aqua.algorithms import VQE +from qiskit.aqua.components.optimizers import COBYLA +from qiskit.chemistry.components.initial_states import VSCF +from qiskit.chemistry.components.variational_forms import UVCC, CHC + + +@ddt +class TestCHCVSCF(QiskitChemistryTestCase): + """Test for these aqua extensions.""" + + def setUp(self): + super().setUp() + self.reference_energy = 592.5346331967364 + + + def test_chc_vscf(self): + """ chc vscf test """ + + + CO2_2MODES_2MODALS_2BODY = [[[[[0, 0, 0]], 320.8467332810141], + [[[0, 1, 1]], 1760.878530705873], + [[[1, 0, 0]], 342.8218290247543], + [[[1, 1, 1]], 1032.396323618631]], + [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], + [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], + [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], + [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], + [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 1]], -170.744837386338], + [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] + + + basis = [2,2] + + bo = BosonicOperator(CO2_2MODES_2MODALS_2BODY, basis) + qubit_op = bo.mapping('direct',threshold = 1e-5) + + init_state = VSCF(basis) + + num_qubits = sum(basis) + uvcc_varform = UVCC(num_qubits, basis, [0, 1]) + excitations = uvcc_varform.excitations_in_qubit_format() + chc_varform = CHC(num_qubits, ladder=False, depth=1, excitations=excitations, + initial_state=init_state) + + backend = Aer.get_backend('statevector_simulator') + optimizer = COBYLA(maxiter=1000) + + algo = VQE(qubit_op, chc_varform, optimizer) + vqe_result = algo.run(backend) + + energy = vqe_result['optimal_value'] + + self.assertAlmostEqual(energy, self.reference_energy, places=4) + diff --git a/test/chemistry/test_initial_state_vscf.py b/test/chemistry/test_initial_state_vscf.py new file mode 100644 index 0000000000..b9b51b3da8 --- /dev/null +++ b/test/chemistry/test_initial_state_vscf.py @@ -0,0 +1,49 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test Initial State HartreeFock """ + +import unittest +from test.chemistry import QiskitChemistryTestCase +import numpy as np +from ddt import ddt +from qiskit.chemistry.components.initial_states import VSCF + + +@ddt +class TestInitialStateVSCF(QiskitChemistryTestCase): + """ Initial State vscf tests """ + + def test_qubits_4(self): + """ 2 modes 2 modals - test """ + basis = [2,2] + vscf = VSCF(basis) + cct = vscf.construct_circuit('vector') + np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) + + + def test_qubits_5(self): + """ 2 modes 2 modals for the first mode + and 3 modals for the second - test """ + basis = [2,3] + vscf = VSCF(basis) + cct = vscf.construct_circuit('vector') + np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) + +if __name__ == '__main__': + unittest.main() diff --git a/test/chemistry/test_uvcc_vscf.py b/test/chemistry/test_uvcc_vscf.py new file mode 100644 index 0000000000..6522e5578f --- /dev/null +++ b/test/chemistry/test_uvcc_vscf.py @@ -0,0 +1,84 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2019, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test of UVCC and VSCF Aqua extensions """ + +from test.chemistry import QiskitChemistryTestCase + +from ddt import ddt, idata, unpack + +from qiskit import Aer +from qiskit.chemistry import BosonicOperator + +from qiskit.aqua.algorithms import VQE +from qiskit.aqua.components.optimizers import COBYLA +from qiskit.chemistry.components.initial_states import VSCF +from qiskit.chemistry.components.variational_forms import UVCC + + +@ddt +class TestUVCCVSCF(QiskitChemistryTestCase): + """Test for these aqua extensions.""" + + def setUp(self): + super().setUp() + self.reference_energy = 592.5346633819712 + + + def test_uvcc_vscf(self): + """ uvcc vscf test """ + + + CO2_2MODES_2MODALS_2BODY = [[[[[0, 0, 0]], 320.8467332810141], + [[[0, 1, 1]], 1760.878530705873], + [[[1, 0, 0]], 342.8218290247543], + [[[1, 1, 1]], 1032.396323618631]], + [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], + [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], + [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], + [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], + [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 1]], -170.744837386338], + [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] + + + basis = [2,2] + + bo = BosonicOperator(CO2_2MODES_2MODALS_2BODY, basis) + qubit_op = bo.mapping('direct',threshold = 1e-5) + + init_state = VSCF(basis) + + num_qubits = sum(basis) + uvcc_varform = UVCC(num_qubits, basis, [0,1], initial_state=init_state) + + backend = Aer.get_backend('statevector_simulator') + optimizer = COBYLA(maxiter=1000) + + algo = VQE(qubit_op, uvcc_varform, optimizer) + vqe_result = algo.run(backend) + + energy = vqe_result['optimal_value'] + + self.assertAlmostEqual(energy, self.reference_energy, places=4) + From 41eff7c7a177d04ae552a6c9f0c96307d73bc3d9 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Wed, 26 Aug 2020 17:50:02 +0200 Subject: [PATCH 32/50] test for the bosonic operator and fix the print option for the exact energies in the bosonic operator to work with Statevector objects. Also added a method to return the relevant ground state energy given previous diagonalization in the bosonic operator --- qiskit/chemistry/bosonic_operator.py | 44 ++++++++-- test/chemistry/test_bosonic_operator.py | 111 ++++++++++++++++++++++++ 2 files changed, 149 insertions(+), 6 deletions(-) create mode 100644 test/chemistry/test_bosonic_operator.py diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 3d6ca45a3d..1682d1d23d 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -209,6 +209,43 @@ def mapping(self, qubit_mapping: str = 'direct', return qubit_op + def ground_state_energy(self, vecs:np.ndarray, energies: np.ndarray): + """ + Returns the relevant ground state energy given the list of eigenvectors and eigenenergies + are provided + Args: + vecs: contains all the eigenvectors + energies: contains all the corresponding eigenenergies + + Returns: the relevant ground state energy + + """ + gs_energy = 0 + found_gs_energy = False + for v, vec in enumerate(vecs): + indices = np.nonzero(np.conj(vec.primitive.data)*vec.primitive.data > 1e-5)[0] + for i in indices: + bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), + dtype='S1').astype(int) + count = 0 + nqi = 0 + for m in range(self._num_modes): + sub_bin = bin_i[nqi:nqi + self._basis[m]] + occ_i = 0 + for idx_i in sub_bin: + occ_i += idx_i + if occ_i != 1: + break + count += 1 + nqi += self._basis[m] + if count == self._num_modes: + gs_energy = energies[v] + found_gs_energy = True + break + if found_gs_energy: + break + return np.real(gs_energy) + def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: float = 1e-3): """ Prints the relevant states (the ones with the correct symmetries) out of a list of states @@ -221,12 +258,7 @@ def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: """ for v, vec in enumerate(vecs): - new_vec = np.zeros(len(vec), dtype=np.complex64) - for i, vec_i in enumerate(vec): - if np.real(np.conj(vec_i) * vec_i) > threshold: - new_vec[i] = vec_i - - indices = np.nonzero(new_vec)[0] + indices = np.nonzero(np.conj(vec.primitive.data) * vec.primitive.data > 1e-5)[0] printmsg = True for i in indices: bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), diff --git a/test/chemistry/test_bosonic_operator.py b/test/chemistry/test_bosonic_operator.py new file mode 100644 index 0000000000..6ad14d8850 --- /dev/null +++ b/test/chemistry/test_bosonic_operator.py @@ -0,0 +1,111 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test Fermionic Operator """ + +import copy +import unittest +from test.chemistry import QiskitChemistryTestCase +import numpy as np +from qiskit.aqua.utils import random_unitary +from qiskit.aqua.algorithms import NumPyEigensolver +from qiskit.aqua.operators.legacy import op_converter +from qiskit.chemistry import BosonicOperator, QiskitChemistryError +from qiskit.chemistry.drivers import PySCFDriver, UnitsType + + +class TestBosonicOperator(QiskitChemistryTestCase): + """Fermionic Operator tests.""" + + CO2_B3LYP_ccpVDZ_4MODES_2MODALS = [[[[[0, 0, 0]], 1215.682529375] , + [[[0, 1, 1]], 3656.9551768750007] , + [[[1, 0, 0]], 682.5053337500001] , + [[[1, 0, 1]], -46.77167173323271] , + [[[1, 1, 0]], -46.77167173323271] , + [[[1, 1, 1]], 2050.1464387500005] , + [[[2, 0, 0]], 329.41209562500006] , + [[[2, 1, 1]], 992.0224281250003] , + [[[3, 0, 0]], 328.12046812500006] , + [[[3, 1, 1]], 985.5642906250002]] , + [[[[1, 0, 0], [0, 0, 0]], 5.039653750000002] , + [[[1, 0, 0], [0, 1, 1]], 15.118961250000009] , + [[[1, 0, 1], [0, 0, 0]], -89.0908653064951] , + [[[1, 0, 1], [0, 1, 1]], -267.27259591948535] , + [[[1, 1, 0], [0, 0, 0]], -89.0908653064951] , + [[[1, 1, 0], [0, 1, 1]], -267.27259591948535] , + [[[1, 1, 1], [0, 0, 0]], 15.118961250000009] , + [[[1, 1, 1], [0, 1, 1]], 45.35688375000003] , + [[[2, 0, 0], [0, 0, 0]], -6.3850425000000035] , + [[[2, 0, 0], [0, 1, 1]], -19.15512750000001] , + [[[2, 0, 0], [1, 0, 0]], -2.5657231250000008] , + [[[2, 0, 0], [1, 0, 1]], 21.644966371722845] , + [[[2, 0, 0], [1, 1, 0]], 21.644966371722845] , + [[[2, 0, 0], [1, 1, 1]], -7.697169375000003] , + [[[2, 0, 1], [0, 0, 1]], -2.0085637500000004] , + [[[2, 0, 1], [0, 1, 0]], -2.0085637500000004] , + [[[2, 1, 0], [0, 0, 1]], -2.0085637500000004] , + [[[2, 1, 0], [0, 1, 0]], -2.0085637500000004] , + [[[2, 1, 1], [0, 0, 0]], -19.15512750000001] , + [[[2, 1, 1], [0, 1, 1]], -57.46538250000003] , + [[[2, 1, 1], [1, 0, 0]], -7.697169375000004] , + [[[2, 1, 1], [1, 0, 1]], 64.93489911516855] , + [[[2, 1, 1], [1, 1, 0]], 64.93489911516855] , + [[[2, 1, 1], [1, 1, 1]], -23.091508125000015] , + [[[3, 0, 0], [0, 0, 0]], -4.595841875000001] , + [[[3, 0, 0], [0, 1, 1]], -13.787525625000006] , + [[[3, 0, 0], [1, 0, 0]], -1.683979375000001] , + [[[3, 0, 0], [1, 0, 1]], 6.412754934114709] , + [[[3, 0, 0], [1, 1, 0]], 6.412754934114709] , + [[[3, 0, 0], [1, 1, 1]], -5.051938125000003] , + [[[3, 0, 0], [2, 0, 0]], -0.5510218750000002] , + [[[3, 0, 0], [2, 1, 1]], -1.6530656250000009] , + [[[3, 0, 1], [0, 0, 1]], 3.5921675000000004] , + [[[3, 0, 1], [0, 1, 0]], 3.5921675000000004] , + [[[3, 0, 1], [2, 0, 1]], 7.946551250000004] , + [[[3, 0, 1], [2, 1, 0]], 7.946551250000004] , + [[[3, 1, 0], [0, 0, 1]], 3.5921675000000004] , + [[[3, 1, 0], [0, 1, 0]], 3.5921675000000004] , + [[[3, 1, 0], [2, 0, 1]], 7.946551250000004] , + [[[3, 1, 0], [2, 1, 0]], 7.946551250000004] , + [[[3, 1, 1], [0, 0, 0]], -13.787525625000006] , + [[[3, 1, 1], [0, 1, 1]], -41.362576875000016] , + [[[3, 1, 1], [1, 0, 0]], -5.051938125000002] , + [[[3, 1, 1], [1, 0, 1]], 19.238264802344126] , + [[[3, 1, 1], [1, 1, 0]], 19.238264802344126] , + [[[3, 1, 1], [1, 1, 1]], -15.15581437500001] , + [[[3, 1, 1], [2, 0, 0]], -1.6530656250000009] , + [[[3, 1, 1], [2, 1, 1]], -4.959196875000003]]] + + def setUp(self): + super().setUp() + + self.reference_energy = 2539.259482550559 + + basis = [2,2,2,2] # 4 modes and 2 modals per mode + self.bos_op = BosonicOperator(self.CO2_B3LYP_ccpVDZ_4MODES_2MODALS, basis) + + def test_mapping(self): + """ mapping test """ + qubit_op = self.bos_op.mapping('direct', threshold=1e-5) + algo = NumPyEigensolver(qubit_op, k=100) + result = algo.run() + vecs = result['eigenstates'] + energies = result['eigenvalues'] + gs_energy = self.bos_op.ground_state_energy(vecs, energies) + self.assertAlmostEqual(gs_energy, self.reference_energy, places=4) + + + +if __name__ == '__main__': + unittest.main() From 3525e5aee82d9a698bdfb42ad2b1f107847958ab Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 27 Aug 2020 19:06:53 +0200 Subject: [PATCH 33/50] fixed the harmonic integral function and fixed the print function of the bosonic operator --- qiskit/chemistry/bosonic_operator.py | 2 +- .../drivers/gaussiand/gaussian_log_result.py | 54 +++++++++---------- 2 files changed, 28 insertions(+), 28 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 1682d1d23d..5ef5dd24f9 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -278,4 +278,4 @@ def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: if printmsg: print('\n -', v, energies[v]) printmsg = False - print(vec[i], np.binary_repr(i, width=sum(self._basis))) + print(vec.primitive.data[i], np.binary_repr(i, width=sum(self._basis))) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 89bdaa10a2..a1a1e186c3 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -269,33 +269,34 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) """ coeff = 0.0 if power == 1: - if abs(n - m) == 1: - coeff = np.sqrt(n / 2) + if m - n == 1: + coeff = np.sqrt(m / 2) elif power == 2 and kinetic_term is True: - if abs(n-m) == 0: - coeff = (n + 1/2) - elif abs(n-m) == 2: - coeff = - np.sqrt(n * (n - 1)) / 2 - elif power == 2 and kinetic_term is False: - if abs(n - m) == 0: - coeff = (n + 1/2) - elif abs(n - m) == 2: - coeff = np.sqrt(n * (n - 1)) / 2 + if m - n == 0: + coeff = -(m + 1 / 2) + elif m - n == 2: + coeff = np.sqrt(m * (m - 1)) / 2 + # coeff = -coeff + elif power == 2 and kinetic_term == False: + if m - n == 0: + coeff = (m + 1 / 2) + elif m - n == 2: + coeff = np.sqrt(m * (m - 1)) / 2 elif power == 3: - if abs(n - m) == 1: - coeff = 3 * np.power(n / 2, 3 / 2) - elif abs(n - m) == 3: - coeff = np.sqrt(n * (n - 1) * (n - 2)) / np.power(2, 3 / 2) + if m - n == 1: + coeff = 3 * np.power(m / 2, 3 / 2) + elif m - n == 3: + coeff = np.sqrt(m * (m - 1) * (m - 2)) / np.power(2, 3 / 2) elif power == 4: - if abs(n - m) == 0: - coeff = (6 * n * (n + 1) + 3) / (4 ** 2) - elif abs(n - m) == 2: - coeff = (n - 1 / 2) * np.sqrt(n * (n - 1)) - elif abs(n - m) == 4: - coeff = np.sqrt(n * (n - 1) * (n - 2) * (n - 3)) / 4 + if m - n == 0: + coeff = (6 * m * (m + 1) + 3) / 4 + elif m - n == 2: + coeff = (m - 1 / 2) * np.sqrt(m * (m - 1)) + elif m - n == 4: + coeff = np.sqrt(m * (m - 1) * (m - 2) * (m - 3)) / 4 else: - raise ValueError('The expansion power {} is not supported.'.format(power)) - return coeff + raise ValueError('The expansion order of the PES is too high.') + return coeff * (np.sqrt(2) ** power) def compute_harmonic_modes(self, num_modals: int, truncation_order: int = 3, threshold: float = 1e-6) \ @@ -355,9 +356,6 @@ class to be mapped to a qubit hamiltonian. coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], kinetic_term=kinetic_term) - if modes[0] - 1 == 1 and m in [0, 1] and n in [0, 1]: - print(modes[0] - 1, m, n, coeff) - if abs(coeff) > threshold: harmonic_dict[1][modes[0]-1, m, n] += coeff if m != n: @@ -381,7 +379,7 @@ class to be mapped to a qubit hamiltonian. if j != k: harmonic_dict[2][modes[0] - 1, m, n, modes[1] - 1, k, j] += coeff - if m!=n and j!=k: + if m != n and j != k: harmonic_dict[2][modes[0] - 1, n, m, modes[1] - 1, k, j] += coeff elif order == 3: @@ -444,3 +442,5 @@ class to be mapped to a qubit hamiltonian. values[i])) return harmonics + + From b61a450c484485cbc93629c2cb083de0da92d7f0 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 27 Aug 2020 19:07:19 +0200 Subject: [PATCH 34/50] unit test for the harmonic integrals --- test/chemistry/test_harmonic_integrals.py | 104 ++++++++++++++++++++++ 1 file changed, 104 insertions(+) create mode 100644 test/chemistry/test_harmonic_integrals.py diff --git a/test/chemistry/test_harmonic_integrals.py b/test/chemistry/test_harmonic_integrals.py new file mode 100644 index 0000000000..bda00e03e2 --- /dev/null +++ b/test/chemistry/test_harmonic_integrals.py @@ -0,0 +1,104 @@ +# -*- coding: utf-8 -*- + +# This code is part of Qiskit. +# +# (C) Copyright IBM 2018, 2020. +# +# This code is licensed under the Apache License, Version 2.0. You may +# obtain a copy of this license in the LICENSE.txt file in the root directory +# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0. +# +# Any modifications or derivative works of this code must retain this +# copyright notice, and modified files need to carry a notice indicating +# that they have been altered from the originals. + +""" Test Fermionic Operator """ + +import copy +import unittest +from test.chemistry import QiskitChemistryTestCase +import numpy as np +from qiskit.aqua.utils import random_unitary +from qiskit.aqua.algorithms import NumPyEigensolver +from qiskit.aqua.operators.legacy import op_converter +from qiskit.chemistry import BosonicOperator, QiskitChemistryError +from qiskit.chemistry.drivers import GaussianLogResult + + +class TestHarmonicIntegrals(QiskitChemistryTestCase): + """Fermionic Operator tests.""" + + + def setUp(self): + super().setUp() + + self.reference_energy = 2539.259482550559 + self.gaussian_log_data = GaussianLogResult(self.get_resource_path('CO2_freq_B3LYP_ccpVDZ.log')) + + + def test_compute_modes(self): + """ test for computing the general hamiltonian from the gaussian log data""" + REFERENCE = [[605.3643675, 1, 1], + [-605.3643675, -1, -1], + [340.5950575, 2, 2], + [-340.5950575, -2, -2], + [163.7595125, 3, 3], + [-163.7595125, -3, -3], + [163.7595125, 4, 4], + [-163.7595125, -4, -4], + [-89.09086530649508, 2, 1, 1], + [-15.590557244410897, 2, 2, 2], + [44.01468537435673, 3, 2, 1], + [21.644966371722838, 3, 3, 2], + [-78.71701132125833, 4, 2, 1], + [17.15529085952822, 4, 3, 2], + [6.412754934114705, 4, 4, 2], + [1.6512647916666667, 1, 1, 1, 1], + [5.03965375, 2, 2, 1, 1], + [0.43840625000000005, 2, 2, 2, 2], + [-2.4473854166666666, 3, 1, 1, 1], + [-3.73513125, 3, 2, 2, 1], + [-6.3850425, 3, 3, 1, 1], + [-2.565723125, 3, 3, 2, 2], + [1.7778641666666666, 3, 3, 3, 1], + [0.6310235416666666, 3, 3, 3, 3], + [4.376968333333333, 4, 1, 1, 1], + [6.68000625, 4, 2, 2, 1], + [-5.82197125, 4, 3, 1, 1], + [-2.86914875, 4, 3, 2, 2], + [-9.53873625, 4, 3, 3, 1], + [1.3534904166666666, 4, 3, 3, 3], + [-4.595841875, 4, 4, 1, 1], + [-1.683979375, 4, 4, 2, 2], + [5.3335925, 4, 4, 3, 1], + [-0.551021875, 4, 4, 3, 3], + [-3.1795791666666666, 4, 4, 4, 1], + [1.29536, 4, 4, 4, 3], + [0.20048104166666667, 4, 4, 4, 4]] + + + result = self.gaussian_log_data._compute_modes() + + check_indices = np.random.randint(0, high = len(REFERENCE), size=(10)) + for idx in check_indices: + for i in range(len(REFERENCE[idx])): + self.assertAlmostEqual(REFERENCE[idx][i], result[idx][i], places = 6) + + def test_harmonic_basis(self): + + num_modals = 2 + hamiltonian_in_harmonic_basis = self.gaussian_log_data.compute_harmonic_modes(num_modals, truncation_order=2) + basis = [num_modals, num_modals, num_modals, num_modals] # 4 modes and 2 modals per mode + bos_op = BosonicOperator(hamiltonian_in_harmonic_basis, basis) + qubit_op = bos_op.mapping('direct', threshold=1e-5) + algo = NumPyEigensolver(qubit_op, k=100) + result = algo.run() + vecs = result['eigenstates'] + energies = result['eigenvalues'] + gs_energy = bos_op.ground_state_energy(vecs, energies) + self.assertAlmostEqual(gs_energy, self.reference_energy, places=6) + + + +if __name__ == '__main__': + unittest.main() From a52ff0c05d3d3b987320dcb37c38130b44c1de62 Mon Sep 17 00:00:00 2001 From: woodsp Date: Thu, 27 Aug 2020 18:00:42 -0400 Subject: [PATCH 35/50] Fix lint and update harmonic modes test case --- qiskit/chemistry/bosonic_operator.py | 19 ++- .../components/variational_forms/chc.py | 4 +- .../components/variational_forms/uvcc.py | 2 +- .../drivers/gaussiand/gaussian_log_result.py | 47 +++---- test/chemistry/test_bosonic_operator.py | 125 +++++++++--------- test/chemistry/test_chc_vscf.py | 65 ++++----- test/chemistry/test_driver_gaussian_log.py | 90 +++++++++++-- test/chemistry/test_initial_state_vscf.py | 12 +- test/chemistry/test_uvcc_vscf.py | 67 +++++----- 9 files changed, 244 insertions(+), 187 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index 1682d1d23d..f7e970de6f 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -209,15 +209,18 @@ def mapping(self, qubit_mapping: str = 'direct', return qubit_op - def ground_state_energy(self, vecs:np.ndarray, energies: np.ndarray): - """ - Returns the relevant ground state energy given the list of eigenvectors and eigenenergies - are provided + def ground_state_energy(self, vecs: np.ndarray, energies: np.ndarray) -> float: + """ Gets the relevant ground state energy + + Returns the relevant ground state energy given the provided list of eigenvectors + and eigenenergies. + Args: vecs: contains all the eigenvectors energies: contains all the corresponding eigenenergies - Returns: the relevant ground state energy + Returns: + The relevant ground state energy """ gs_energy = 0 @@ -246,8 +249,10 @@ def ground_state_energy(self, vecs:np.ndarray, energies: np.ndarray): break return np.real(gs_energy) - def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: float = 1e-3): - """ + def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: float = 1e-3)\ + -> None: + """ Prints the exact states. + Prints the relevant states (the ones with the correct symmetries) out of a list of states that are usually obtained with an exact eigensolver. diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 1ee2a278bc..2b2446eed6 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -74,7 +74,7 @@ def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, self._support_parameterized_circuit = True def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], - q: Optional[QuantumRegister] = None) -> QuantumCircuit: + q: Optional[QuantumRegister] = None) -> QuantumCircuit: """ Construct the variational form, given its parameters. @@ -140,7 +140,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param i = idx[0] r = idx[1] j = idx[2] - s = idx[3] + s = idx[3] # pylint: disable=locally-disabled, invalid-name circuit.u1(-np.pi / 2, q[r]) diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 9da7d4738c..3f3114b775 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -140,7 +140,7 @@ def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: s return qubit_op def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], - q: Optional[QuantumRegister] = None) -> QuantumCircuit: + q: Optional[QuantumRegister] = None) -> QuantumCircuit: """Construct the variational form, given its parameters. Args: diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 89bdaa10a2..93996b836a 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -298,7 +298,7 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) return coeff def compute_harmonic_modes(self, num_modals: int, truncation_order: int = 3, - threshold: float = 1e-6) \ + threshold: float = 1e-6) \ -> List[List[Tuple[List[List[int]], float]]]: """ This prepares an array object representing a bosonic hamiltonian expressed @@ -311,7 +311,7 @@ class to be mapped to a qubit hamiltonian. threshold: the matrix elements of value below this threshold are discarded Returns: - Array as input to creation of a bosonic hamiltonian in the harmonic basis + List of modes for input to creation of a bosonic hamiltonian in the harmonic basis Raises: ValueError: If problem with order value from computed modes @@ -352,8 +352,8 @@ class to be mapped to a qubit hamiltonian. for m in range(num_modals): for n in range(m+1): - coeff = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - kinetic_term=kinetic_term) + coeff = coeff0 * self._harmonic_integrals( + m, n, indexes[modes[0]], kinetic_term=kinetic_term) if modes[0] - 1 == 1 and m in [0, 1] and n in [0, 1]: print(modes[0] - 1, m, n, coeff) @@ -366,42 +366,43 @@ class to be mapped to a qubit hamiltonian. elif order == 2: for m in range(num_modals): for n in range(m+1): - coeff1 = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - kinetic_term=kinetic_term) + coeff1 = coeff0 * self._harmonic_integrals( + m, n, indexes[modes[0]], kinetic_term=kinetic_term) for j in range(num_modals): for k in range(j+1): - coeff = coeff1 * self._harmonic_integrals(j, k, indexes[modes[1]], - kinetic_term=kinetic_term) + coeff = coeff1 * self._harmonic_integrals( + j, k, indexes[modes[1]], kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonic_dict[2][modes[0] - 1, m, n, - modes[1] - 1, j, k] += coeff + modes[1] - 1, j, k] += coeff if m != n: harmonic_dict[2][modes[0] - 1, n, m, modes[1] - 1, j, k] += coeff if j != k: harmonic_dict[2][modes[0] - 1, m, n, modes[1] - 1, k, j] += coeff - if m!=n and j!=k: + if m != n and j != k: harmonic_dict[2][modes[0] - 1, n, m, - modes[1] - 1, k, j] += coeff + modes[1] - 1, k, j] += coeff elif order == 3: for m in range(num_modals): for n in range(m+1): - coeff1 = coeff0 * self._harmonic_integrals(m, n, indexes[modes[0]], - kinetic_term=kinetic_term) + coeff1 = coeff0 * self._harmonic_integrals( + m, n, indexes[modes[0]], kinetic_term=kinetic_term) for j in range(num_modals): for k in range(j+1): - coeff2 = coeff1 * self._harmonic_integrals(j, k, indexes[modes[1]], - kinetic_term=kinetic_term) + coeff2 = coeff1 * self._harmonic_integrals( + j, k, indexes[modes[1]], kinetic_term=kinetic_term) + # pylint: disable=locally-disabled, invalid-name for p in range(num_modals): for q in range(p+1): - coeff = coeff2 * self._harmonic_integrals(p, q, indexes[modes[2]], - kinetic_term=kinetic_term) + coeff = coeff2 * self._harmonic_integrals( + p, q, indexes[modes[2]], kinetic_term=kinetic_term) if abs(coeff) > threshold: harmonic_dict[3][modes[0] - 1, m, n, - modes[1] - 1, j, k, - modes[2] - 1, p, q] += coeff - if m != n : + modes[1] - 1, j, k, + modes[2] - 1, p, q] += coeff + if m != n: harmonic_dict[3][modes[0] - 1, n, m, modes[1] - 1, j, k, modes[2] - 1, p, q] += coeff @@ -427,12 +428,12 @@ class to be mapped to a qubit hamiltonian. modes[2] - 1, q, p] += coeff if m != n and j != k and p != q: harmonic_dict[3][modes[0] - 1, n, m, - modes[1] - 1, k, j, - modes[2] - 1, q, p] += coeff + modes[1] - 1, k, j, + modes[2] - 1, q, p] += coeff else: raise ValueError('Unexpected order value of {}'.format(order)) - harmonics = [] # type: List[List[Tuple[List[List[int]], float]]] + harmonics = [] # type: List[List[Tuple[List[List[int]], float]]] for idx in range(1, truncation_order + 1): all_indices = np.nonzero(harmonic_dict[idx]) if len(all_indices[0]) != 0: diff --git a/test/chemistry/test_bosonic_operator.py b/test/chemistry/test_bosonic_operator.py index 6ad14d8850..f080c3590d 100644 --- a/test/chemistry/test_bosonic_operator.py +++ b/test/chemistry/test_bosonic_operator.py @@ -14,77 +14,73 @@ """ Test Fermionic Operator """ -import copy import unittest from test.chemistry import QiskitChemistryTestCase -import numpy as np -from qiskit.aqua.utils import random_unitary + from qiskit.aqua.algorithms import NumPyEigensolver -from qiskit.aqua.operators.legacy import op_converter -from qiskit.chemistry import BosonicOperator, QiskitChemistryError -from qiskit.chemistry.drivers import PySCFDriver, UnitsType +from qiskit.chemistry import BosonicOperator class TestBosonicOperator(QiskitChemistryTestCase): """Fermionic Operator tests.""" - CO2_B3LYP_ccpVDZ_4MODES_2MODALS = [[[[[0, 0, 0]], 1215.682529375] , - [[[0, 1, 1]], 3656.9551768750007] , - [[[1, 0, 0]], 682.5053337500001] , - [[[1, 0, 1]], -46.77167173323271] , - [[[1, 1, 0]], -46.77167173323271] , - [[[1, 1, 1]], 2050.1464387500005] , - [[[2, 0, 0]], 329.41209562500006] , - [[[2, 1, 1]], 992.0224281250003] , - [[[3, 0, 0]], 328.12046812500006] , - [[[3, 1, 1]], 985.5642906250002]] , - [[[[1, 0, 0], [0, 0, 0]], 5.039653750000002] , - [[[1, 0, 0], [0, 1, 1]], 15.118961250000009] , - [[[1, 0, 1], [0, 0, 0]], -89.0908653064951] , - [[[1, 0, 1], [0, 1, 1]], -267.27259591948535] , - [[[1, 1, 0], [0, 0, 0]], -89.0908653064951] , - [[[1, 1, 0], [0, 1, 1]], -267.27259591948535] , - [[[1, 1, 1], [0, 0, 0]], 15.118961250000009] , - [[[1, 1, 1], [0, 1, 1]], 45.35688375000003] , - [[[2, 0, 0], [0, 0, 0]], -6.3850425000000035] , - [[[2, 0, 0], [0, 1, 1]], -19.15512750000001] , - [[[2, 0, 0], [1, 0, 0]], -2.5657231250000008] , - [[[2, 0, 0], [1, 0, 1]], 21.644966371722845] , - [[[2, 0, 0], [1, 1, 0]], 21.644966371722845] , - [[[2, 0, 0], [1, 1, 1]], -7.697169375000003] , - [[[2, 0, 1], [0, 0, 1]], -2.0085637500000004] , - [[[2, 0, 1], [0, 1, 0]], -2.0085637500000004] , - [[[2, 1, 0], [0, 0, 1]], -2.0085637500000004] , - [[[2, 1, 0], [0, 1, 0]], -2.0085637500000004] , - [[[2, 1, 1], [0, 0, 0]], -19.15512750000001] , - [[[2, 1, 1], [0, 1, 1]], -57.46538250000003] , - [[[2, 1, 1], [1, 0, 0]], -7.697169375000004] , - [[[2, 1, 1], [1, 0, 1]], 64.93489911516855] , - [[[2, 1, 1], [1, 1, 0]], 64.93489911516855] , - [[[2, 1, 1], [1, 1, 1]], -23.091508125000015] , - [[[3, 0, 0], [0, 0, 0]], -4.595841875000001] , - [[[3, 0, 0], [0, 1, 1]], -13.787525625000006] , - [[[3, 0, 0], [1, 0, 0]], -1.683979375000001] , - [[[3, 0, 0], [1, 0, 1]], 6.412754934114709] , - [[[3, 0, 0], [1, 1, 0]], 6.412754934114709] , - [[[3, 0, 0], [1, 1, 1]], -5.051938125000003] , - [[[3, 0, 0], [2, 0, 0]], -0.5510218750000002] , - [[[3, 0, 0], [2, 1, 1]], -1.6530656250000009] , - [[[3, 0, 1], [0, 0, 1]], 3.5921675000000004] , - [[[3, 0, 1], [0, 1, 0]], 3.5921675000000004] , - [[[3, 0, 1], [2, 0, 1]], 7.946551250000004] , - [[[3, 0, 1], [2, 1, 0]], 7.946551250000004] , - [[[3, 1, 0], [0, 0, 1]], 3.5921675000000004] , - [[[3, 1, 0], [0, 1, 0]], 3.5921675000000004] , - [[[3, 1, 0], [2, 0, 1]], 7.946551250000004] , - [[[3, 1, 0], [2, 1, 0]], 7.946551250000004] , - [[[3, 1, 1], [0, 0, 0]], -13.787525625000006] , - [[[3, 1, 1], [0, 1, 1]], -41.362576875000016] , - [[[3, 1, 1], [1, 0, 0]], -5.051938125000002] , - [[[3, 1, 1], [1, 0, 1]], 19.238264802344126] , - [[[3, 1, 1], [1, 1, 0]], 19.238264802344126] , - [[[3, 1, 1], [1, 1, 1]], -15.15581437500001] , - [[[3, 1, 1], [2, 0, 0]], -1.6530656250000009] , + CO2_B3LYP_ccpVDZ_4MODES_2MODALS = [[[[[0, 0, 0]], 1215.682529375], + [[[0, 1, 1]], 3656.9551768750007], + [[[1, 0, 0]], 682.5053337500001], + [[[1, 0, 1]], -46.77167173323271], + [[[1, 1, 0]], -46.77167173323271], + [[[1, 1, 1]], 2050.1464387500005], + [[[2, 0, 0]], 329.41209562500006], + [[[2, 1, 1]], 992.0224281250003], + [[[3, 0, 0]], 328.12046812500006], + [[[3, 1, 1]], 985.5642906250002]], + [[[[1, 0, 0], [0, 0, 0]], 5.039653750000002], + [[[1, 0, 0], [0, 1, 1]], 15.118961250000009], + [[[1, 0, 1], [0, 0, 0]], -89.0908653064951], + [[[1, 0, 1], [0, 1, 1]], -267.27259591948535], + [[[1, 1, 0], [0, 0, 0]], -89.0908653064951], + [[[1, 1, 0], [0, 1, 1]], -267.27259591948535], + [[[1, 1, 1], [0, 0, 0]], 15.118961250000009], + [[[1, 1, 1], [0, 1, 1]], 45.35688375000003], + [[[2, 0, 0], [0, 0, 0]], -6.3850425000000035], + [[[2, 0, 0], [0, 1, 1]], -19.15512750000001], + [[[2, 0, 0], [1, 0, 0]], -2.5657231250000008], + [[[2, 0, 0], [1, 0, 1]], 21.644966371722845], + [[[2, 0, 0], [1, 1, 0]], 21.644966371722845], + [[[2, 0, 0], [1, 1, 1]], -7.697169375000003], + [[[2, 0, 1], [0, 0, 1]], -2.0085637500000004], + [[[2, 0, 1], [0, 1, 0]], -2.0085637500000004], + [[[2, 1, 0], [0, 0, 1]], -2.0085637500000004], + [[[2, 1, 0], [0, 1, 0]], -2.0085637500000004], + [[[2, 1, 1], [0, 0, 0]], -19.15512750000001], + [[[2, 1, 1], [0, 1, 1]], -57.46538250000003], + [[[2, 1, 1], [1, 0, 0]], -7.697169375000004], + [[[2, 1, 1], [1, 0, 1]], 64.93489911516855], + [[[2, 1, 1], [1, 1, 0]], 64.93489911516855], + [[[2, 1, 1], [1, 1, 1]], -23.091508125000015], + [[[3, 0, 0], [0, 0, 0]], -4.595841875000001], + [[[3, 0, 0], [0, 1, 1]], -13.787525625000006], + [[[3, 0, 0], [1, 0, 0]], -1.683979375000001], + [[[3, 0, 0], [1, 0, 1]], 6.412754934114709], + [[[3, 0, 0], [1, 1, 0]], 6.412754934114709], + [[[3, 0, 0], [1, 1, 1]], -5.051938125000003], + [[[3, 0, 0], [2, 0, 0]], -0.5510218750000002], + [[[3, 0, 0], [2, 1, 1]], -1.6530656250000009], + [[[3, 0, 1], [0, 0, 1]], 3.5921675000000004], + [[[3, 0, 1], [0, 1, 0]], 3.5921675000000004], + [[[3, 0, 1], [2, 0, 1]], 7.946551250000004], + [[[3, 0, 1], [2, 1, 0]], 7.946551250000004], + [[[3, 1, 0], [0, 0, 1]], 3.5921675000000004], + [[[3, 1, 0], [0, 1, 0]], 3.5921675000000004], + [[[3, 1, 0], [2, 0, 1]], 7.946551250000004], + [[[3, 1, 0], [2, 1, 0]], 7.946551250000004], + [[[3, 1, 1], [0, 0, 0]], -13.787525625000006], + [[[3, 1, 1], [0, 1, 1]], -41.362576875000016], + [[[3, 1, 1], [1, 0, 0]], -5.051938125000002], + [[[3, 1, 1], [1, 0, 1]], 19.238264802344126], + [[[3, 1, 1], [1, 1, 0]], 19.238264802344126], + [[[3, 1, 1], [1, 1, 1]], -15.15581437500001], + [[[3, 1, 1], [2, 0, 0]], -1.6530656250000009], [[[3, 1, 1], [2, 1, 1]], -4.959196875000003]]] def setUp(self): @@ -92,7 +88,7 @@ def setUp(self): self.reference_energy = 2539.259482550559 - basis = [2,2,2,2] # 4 modes and 2 modals per mode + basis = [2, 2, 2, 2] # 4 modes and 2 modals per mode self.bos_op = BosonicOperator(self.CO2_B3LYP_ccpVDZ_4MODES_2MODALS, basis) def test_mapping(self): @@ -106,6 +102,5 @@ def test_mapping(self): self.assertAlmostEqual(gs_energy, self.reference_energy, places=4) - if __name__ == '__main__': unittest.main() diff --git a/test/chemistry/test_chc_vscf.py b/test/chemistry/test_chc_vscf.py index e7659ac20c..92099f6b4a 100644 --- a/test/chemistry/test_chc_vscf.py +++ b/test/chemistry/test_chc_vscf.py @@ -16,9 +16,7 @@ from test.chemistry import QiskitChemistryTestCase -from ddt import ddt, idata, unpack - -from qiskit import Aer +from qiskit import BasicAer from qiskit.chemistry import BosonicOperator from qiskit.aqua.algorithms import VQE @@ -27,7 +25,6 @@ from qiskit.chemistry.components.variational_forms import UVCC, CHC -@ddt class TestCHCVSCF(QiskitChemistryTestCase): """Test for these aqua extensions.""" @@ -35,39 +32,36 @@ def setUp(self): super().setUp() self.reference_energy = 592.5346331967364 - def test_chc_vscf(self): """ chc vscf test """ - - CO2_2MODES_2MODALS_2BODY = [[[[[0, 0, 0]], 320.8467332810141], - [[[0, 1, 1]], 1760.878530705873], - [[[1, 0, 0]], 342.8218290247543], - [[[1, 1, 1]], 1032.396323618631]], - [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], - [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], - [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], - [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], - [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], - [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], - [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], - [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], - [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], - [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], - [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], - [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], - [[[0, 0, 0], [1, 1, 1]], -170.744837386338], - [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], - [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], - [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] - - - basis = [2,2] - - bo = BosonicOperator(CO2_2MODES_2MODALS_2BODY, basis) - qubit_op = bo.mapping('direct',threshold = 1e-5) - - init_state = VSCF(basis) + co2_2modes_2modals_2body = [[[[[0, 0, 0]], 320.8467332810141], + [[[0, 1, 1]], 1760.878530705873], + [[[1, 0, 0]], 342.8218290247543], + [[[1, 1, 1]], 1032.396323618631]], + [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], + [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], + [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], + [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], + [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 1]], -170.744837386338], + [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] + + basis = [2, 2] + + bosonic_op = BosonicOperator(co2_2modes_2modals_2body, basis) + qubit_op = bosonic_op.mapping('direct', threshold=1e-5) + + init_state = VSCF(basis) num_qubits = sum(basis) uvcc_varform = UVCC(num_qubits, basis, [0, 1]) @@ -75,7 +69,7 @@ def test_chc_vscf(self): chc_varform = CHC(num_qubits, ladder=False, depth=1, excitations=excitations, initial_state=init_state) - backend = Aer.get_backend('statevector_simulator') + backend = BasicAer.get_backend('statevector_simulator') optimizer = COBYLA(maxiter=1000) algo = VQE(qubit_op, chc_varform, optimizer) @@ -84,4 +78,3 @@ def test_chc_vscf(self): energy = vqe_result['optimal_value'] self.assertAlmostEqual(energy, self.reference_energy, places=4) - diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 87a5d9f957..cf561a64c6 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -18,8 +18,6 @@ from test.chemistry import QiskitChemistryTestCase -import numpy as np - from qiskit.chemistry.drivers import GaussianLogDriver, GaussianLogResult from qiskit.chemistry import QiskitChemistryError @@ -167,28 +165,102 @@ def test_harmonic_modes(self): hmodes = result.compute_harmonic_modes(num_modals=3) expected = [[([[0, 0, 0]], 0.30230498046875), ([[0, 1, 1]], 1.5115249023437498), - ([[0, 2, 0]], 896.6592517749883), ([[0, 2, 2]], 3.9299647460937495), ([[1, 0, 0]], 0.07888794921875), ([[1, 1, 1]], 0.39443974609375), - ([[1, 2, 0]], 499.120784136053), + ([[1, 1, 2]], -16.272544375), + ([[1, 2, 1]], -16.272544375), ([[1, 2, 2]], 1.0255433398437501), ([[2, 0, 0]], 0.43075880859375004), ([[2, 1, 1]], 2.15379404296875), - ([[2, 2, 0]], 168.4328147283448), ([[2, 2, 2]], 5.59986451171875), ([[3, 0, 0]], 0.43075880859375004), ([[3, 1, 1]], 2.15379404296875), - ([[3, 2, 0]], 168.4328147283448), ([[3, 2, 2]], 5.59986451171875)], [([[0, 0, 0], [1, 0, 0]], 1.235635625), + ([[0, 0, 0], [1, 1, 1]], 3.706906875), + ([[0, 0, 0], [1, 1, 2]], -31.184025), + ([[0, 0, 0], [1, 2, 1]], -31.184025), + ([[0, 0, 0], [1, 2, 2]], 6.1781781250000005), ([[0, 1, 1], [1, 0, 0]], 3.706906875), - ([[0, 2, 0], [1, 0, 0]], 1.747452659026356), + ([[0, 1, 1], [1, 1, 1]], 11.120720625), + ([[0, 1, 1], [1, 1, 2]], -93.552075), + ([[0, 1, 1], [1, 2, 1]], -93.552075), + ([[0, 1, 1], [1, 2, 2]], 18.534534375), ([[0, 2, 2], [1, 0, 0]], 6.1781781250000005), + ([[0, 2, 2], [1, 1, 1]], 18.534534375), + ([[0, 2, 2], [1, 1, 2]], -155.92012499999998), + ([[0, 2, 2], [1, 2, 1]], -155.92012499999998), + ([[0, 2, 2], [1, 2, 2]], 30.890890625000004), + ([[2, 0, 0], [0, 0, 0]], -2.5514728125), + ([[2, 0, 0], [0, 1, 1]], -7.6544184375), + ([[2, 0, 0], [0, 2, 2]], -12.7573640625), + ([[2, 0, 0], [1, 0, 0]], -1.04857484375), + ([[2, 0, 0], [1, 1, 1]], -3.14572453125), + ([[2, 0, 0], [1, 1, 2]], 0.808740625), + ([[2, 0, 0], [1, 2, 1]], 0.808740625), + ([[2, 0, 0], [1, 2, 2]], -5.24287421875), + ([[2, 1, 1], [0, 0, 0]], -7.6544184375), + ([[2, 1, 1], [0, 1, 1]], -22.963255312500003), + ([[2, 1, 1], [0, 2, 2]], -38.2720921875), + ([[2, 1, 1], [1, 0, 0]], -3.14572453125), + ([[2, 1, 1], [1, 1, 1]], -9.43717359375), + ([[2, 1, 1], [1, 1, 2]], 2.426221875), + ([[2, 1, 1], [1, 2, 1]], 2.426221875), + ([[2, 1, 1], [1, 2, 2]], -15.72862265625), + ([[2, 2, 2], [0, 0, 0]], -12.7573640625), + ([[2, 2, 2], [0, 1, 1]], -38.2720921875), + ([[2, 2, 2], [0, 2, 2]], -63.786820312500005), + ([[2, 2, 2], [1, 0, 0]], -5.24287421875), + ([[2, 2, 2], [1, 1, 1]], -15.72862265625), + ([[2, 2, 2], [1, 1, 2]], 4.0437031249999995), + ([[2, 2, 2], [1, 2, 1]], 4.0437031249999995), + ([[2, 2, 2], [1, 2, 2]], -26.21437109375), + ([[3, 0, 0], [0, 0, 0]], -2.5514728125), + ([[3, 0, 0], [0, 1, 1]], -7.6544184375), + ([[3, 0, 0], [0, 2, 2]], -12.7573640625), + ([[3, 0, 0], [1, 0, 0]], -1.04857484375), + ([[3, 0, 0], [1, 1, 1]], -3.14572453125), + ([[3, 0, 0], [1, 1, 2]], 14.992355625000002), + ([[3, 0, 0], [1, 2, 1]], 14.992355625000002), + ([[3, 0, 0], [1, 2, 2]], -5.24287421875), ([[3, 0, 0], [2, 0, 0]], 1.83230609375), + ([[3, 0, 0], [2, 1, 1]], 5.49691828125), + ([[3, 0, 0], [2, 2, 2]], 9.16153046875), + ([[3, 1, 1], [0, 0, 0]], -7.6544184375), + ([[3, 1, 1], [0, 1, 1]], -22.963255312500003), + ([[3, 1, 1], [0, 2, 2]], -38.2720921875), + ([[3, 1, 1], [1, 0, 0]], -3.14572453125), + ([[3, 1, 1], [1, 1, 1]], -9.43717359375), + ([[3, 1, 1], [1, 1, 2]], 44.977066875000006), + ([[3, 1, 1], [1, 2, 1]], 44.977066875000006), + ([[3, 1, 1], [1, 2, 2]], -15.72862265625), ([[3, 1, 1], [2, 0, 0]], 5.49691828125), - ([[3, 2, 0], [2, 0, 0]], 2.591272128200118), - ([[3, 2, 2], [2, 0, 0]], 9.16153046875)]] + ([[3, 1, 1], [2, 1, 1]], 16.49075484375), + ([[3, 1, 1], [2, 2, 2]], 27.48459140625), + ([[3, 1, 2], [2, 1, 2]], 3.1249999965510256e-07), + ([[3, 1, 2], [2, 2, 1]], 3.1249999965510256e-07), + ([[3, 2, 1], [2, 1, 2]], 3.1249999965510256e-07), + ([[3, 2, 1], [2, 2, 1]], 3.1249999965510256e-07), + ([[3, 2, 2], [0, 0, 0]], -12.7573640625), + ([[3, 2, 2], [0, 1, 1]], -38.2720921875), + ([[3, 2, 2], [0, 2, 2]], -63.786820312500005), + ([[3, 2, 2], [1, 0, 0]], -5.24287421875), + ([[3, 2, 2], [1, 1, 1]], -15.72862265625), + ([[3, 2, 2], [1, 1, 2]], 74.961778125), + ([[3, 2, 2], [1, 2, 1]], 74.961778125), + ([[3, 2, 2], [1, 2, 2]], -26.21437109375), + ([[3, 2, 2], [2, 0, 0]], 9.16153046875), + ([[3, 2, 2], [2, 1, 1]], 27.484591406249997), + ([[3, 2, 2], [2, 2, 2]], 45.80765234375)], + [([[3, 1, 2], [2, 1, 2], [1, 1, 2]], 9.281368750000002), + ([[3, 1, 2], [2, 1, 2], [1, 2, 1]], 9.281368750000002), + ([[3, 1, 2], [2, 2, 1], [1, 1, 2]], 9.281368750000002), + ([[3, 1, 2], [2, 2, 1], [1, 2, 1]], 9.281368750000002), + ([[3, 2, 1], [2, 1, 2], [1, 1, 2]], 9.281368750000002), + ([[3, 2, 1], [2, 1, 2], [1, 2, 1]], 9.281368750000002), + ([[3, 2, 1], [2, 2, 1], [1, 1, 2]], 9.281368750000002), + ([[3, 2, 1], [2, 2, 1], [1, 2, 1]], 9.281368750000002)]] for i, hmode in enumerate(hmodes): for j, entry in enumerate(hmode): diff --git a/test/chemistry/test_initial_state_vscf.py b/test/chemistry/test_initial_state_vscf.py index b9b51b3da8..8059f9ff37 100644 --- a/test/chemistry/test_initial_state_vscf.py +++ b/test/chemistry/test_initial_state_vscf.py @@ -17,27 +17,24 @@ import unittest from test.chemistry import QiskitChemistryTestCase import numpy as np -from ddt import ddt + from qiskit.chemistry.components.initial_states import VSCF -@ddt class TestInitialStateVSCF(QiskitChemistryTestCase): """ Initial State vscf tests """ def test_qubits_4(self): """ 2 modes 2 modals - test """ - basis = [2,2] + basis = [2, 2] vscf = VSCF(basis) cct = vscf.construct_circuit('vector') np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) - def test_qubits_5(self): - """ 2 modes 2 modals for the first mode - and 3 modals for the second - test """ - basis = [2,3] + """ 2 modes 2 modals for the first mode and 3 modals for the second - test """ + basis = [2, 3] vscf = VSCF(basis) cct = vscf.construct_circuit('vector') np.testing.assert_array_equal(cct, [0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, @@ -45,5 +42,6 @@ def test_qubits_5(self): 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) + if __name__ == '__main__': unittest.main() diff --git a/test/chemistry/test_uvcc_vscf.py b/test/chemistry/test_uvcc_vscf.py index 6522e5578f..a86e6179c2 100644 --- a/test/chemistry/test_uvcc_vscf.py +++ b/test/chemistry/test_uvcc_vscf.py @@ -16,9 +16,7 @@ from test.chemistry import QiskitChemistryTestCase -from ddt import ddt, idata, unpack - -from qiskit import Aer +from qiskit import BasicAer from qiskit.chemistry import BosonicOperator from qiskit.aqua.algorithms import VQE @@ -27,7 +25,6 @@ from qiskit.chemistry.components.variational_forms import UVCC -@ddt class TestUVCCVSCF(QiskitChemistryTestCase): """Test for these aqua extensions.""" @@ -35,44 +32,41 @@ def setUp(self): super().setUp() self.reference_energy = 592.5346633819712 - def test_uvcc_vscf(self): """ uvcc vscf test """ - - CO2_2MODES_2MODALS_2BODY = [[[[[0, 0, 0]], 320.8467332810141], - [[[0, 1, 1]], 1760.878530705873], - [[[1, 0, 0]], 342.8218290247543], - [[[1, 1, 1]], 1032.396323618631]], - [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], - [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], - [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], - [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], - [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], - [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], - [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], - [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], - [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], - [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], - [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], - [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], - [[[0, 0, 0], [1, 1, 1]], -170.744837386338], - [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], - [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], - [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] - - - basis = [2,2] - - bo = BosonicOperator(CO2_2MODES_2MODALS_2BODY, basis) - qubit_op = bo.mapping('direct',threshold = 1e-5) - - init_state = VSCF(basis) + co2_2modes_2modals_2body = [[[[[0, 0, 0]], 320.8467332810141], + [[[0, 1, 1]], 1760.878530705873], + [[[1, 0, 0]], 342.8218290247543], + [[[1, 1, 1]], 1032.396323618631]], + [[[[0, 0, 0], [1, 0, 0]], -57.34003649795117], + [[[0, 0, 1], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 0], [1, 0, 0]], -56.33205925807966], + [[[0, 1, 1], [1, 0, 0]], -60.13032761856809], + [[[0, 0, 0], [1, 0, 1]], -65.09576309934431], + [[[0, 0, 1], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 0], [1, 0, 1]], -62.2363839133389], + [[[0, 1, 1], [1, 0, 1]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 0]], -65.09576309934431], + [[[0, 0, 1], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 0], [1, 1, 0]], -62.2363839133389], + [[[0, 1, 1], [1, 1, 0]], -121.5533969109279], + [[[0, 0, 0], [1, 1, 1]], -170.744837386338], + [[[0, 0, 1], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 0], [1, 1, 1]], -167.7433236025723], + [[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]] + + basis = [2, 2] + + bosonic_op = BosonicOperator(co2_2modes_2modals_2body, basis) + qubit_op = bosonic_op.mapping('direct', threshold=1e-5) + + init_state = VSCF(basis) num_qubits = sum(basis) - uvcc_varform = UVCC(num_qubits, basis, [0,1], initial_state=init_state) + uvcc_varform = UVCC(num_qubits, basis, [0, 1], initial_state=init_state) - backend = Aer.get_backend('statevector_simulator') + backend = BasicAer.get_backend('statevector_simulator') optimizer = COBYLA(maxiter=1000) algo = VQE(qubit_op, uvcc_varform, optimizer) @@ -81,4 +75,3 @@ def test_uvcc_vscf(self): energy = vqe_result['optimal_value'] self.assertAlmostEqual(energy, self.reference_energy, places=4) - From 1bb793f5f7c68285a87145c42ddd236fe0ac705a Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Fri, 28 Aug 2020 09:37:04 +0200 Subject: [PATCH 36/50] finished and fixed unit tests --- qiskit/chemistry/bosonic_operator.py | 2 +- test/chemistry/test_bosonic_operator.py | 4 ++-- test/chemistry/test_chc_vscf.py | 2 +- test/chemistry/test_harmonic_integrals.py | 12 +++++------- 4 files changed, 9 insertions(+), 11 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index edfc1cb115..a27bdd8353 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -263,7 +263,7 @@ def print_exact_states(self, vecs: np.ndarray, energies: np.ndarray, threshold: """ for v, vec in enumerate(vecs): - indices = np.nonzero(np.conj(vec.primitive.data) * vec.primitive.data > 1e-5)[0] + indices = np.nonzero(np.conj(vec.primitive.data) * vec.primitive.data > threshold)[0] printmsg = True for i in indices: bin_i = np.frombuffer(np.binary_repr(i, width=sum(self._basis)).encode('utf-8'), diff --git a/test/chemistry/test_bosonic_operator.py b/test/chemistry/test_bosonic_operator.py index f080c3590d..68877e8884 100644 --- a/test/chemistry/test_bosonic_operator.py +++ b/test/chemistry/test_bosonic_operator.py @@ -12,7 +12,7 @@ # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" Test Fermionic Operator """ +""" Test Bosonic Operator """ import unittest from test.chemistry import QiskitChemistryTestCase @@ -22,7 +22,7 @@ class TestBosonicOperator(QiskitChemistryTestCase): - """Fermionic Operator tests.""" + """Bosonic Operator tests.""" CO2_B3LYP_ccpVDZ_4MODES_2MODALS = [[[[[0, 0, 0]], 1215.682529375], [[[0, 1, 1]], 3656.9551768750007], diff --git a/test/chemistry/test_chc_vscf.py b/test/chemistry/test_chc_vscf.py index 92099f6b4a..78e1f97c4a 100644 --- a/test/chemistry/test_chc_vscf.py +++ b/test/chemistry/test_chc_vscf.py @@ -12,7 +12,7 @@ # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" Test of UVCC and VSCF Aqua extensions """ +""" Test of CHC and VSCF Aqua extensions """ from test.chemistry import QiskitChemistryTestCase diff --git a/test/chemistry/test_harmonic_integrals.py b/test/chemistry/test_harmonic_integrals.py index bda00e03e2..1af8d1a4db 100644 --- a/test/chemistry/test_harmonic_integrals.py +++ b/test/chemistry/test_harmonic_integrals.py @@ -12,21 +12,18 @@ # copyright notice, and modified files need to carry a notice indicating # that they have been altered from the originals. -""" Test Fermionic Operator """ +""" Test Harmonic Integrals """ -import copy import unittest from test.chemistry import QiskitChemistryTestCase import numpy as np -from qiskit.aqua.utils import random_unitary from qiskit.aqua.algorithms import NumPyEigensolver -from qiskit.aqua.operators.legacy import op_converter from qiskit.chemistry import BosonicOperator, QiskitChemistryError from qiskit.chemistry.drivers import GaussianLogResult class TestHarmonicIntegrals(QiskitChemistryTestCase): - """Fermionic Operator tests.""" + """Hamiltonian in harmonic basis tests.""" def setUp(self): @@ -85,9 +82,11 @@ def test_compute_modes(self): self.assertAlmostEqual(REFERENCE[idx][i], result[idx][i], places = 6) def test_harmonic_basis(self): + """test for obtaining the hamiltonian in the harmonic basis""" num_modals = 2 - hamiltonian_in_harmonic_basis = self.gaussian_log_data.compute_harmonic_modes(num_modals, truncation_order=2) + hamiltonian_in_harmonic_basis = \ + self.gaussian_log_data.compute_harmonic_modes(num_modals, truncation_order=2) basis = [num_modals, num_modals, num_modals, num_modals] # 4 modes and 2 modals per mode bos_op = BosonicOperator(hamiltonian_in_harmonic_basis, basis) qubit_op = bos_op.mapping('direct', threshold=1e-5) @@ -99,6 +98,5 @@ def test_harmonic_basis(self): self.assertAlmostEqual(gs_energy, self.reference_energy, places=6) - if __name__ == '__main__': unittest.main() From a0ed1d206c549b936d7e97c899b0edc8893031f1 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Fri, 28 Aug 2020 09:40:40 +0200 Subject: [PATCH 37/50] changed the type of h in the init of the bosonic_operator --- qiskit/chemistry/bosonic_operator.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index a27bdd8353..afff699d8b 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -37,7 +37,7 @@ class BosonicOperator: - *Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.* """ - def __init__(self, h: np.ndarray, basis: List[int]) -> None: + def __init__(self, h: List[List[Tuple[List[List[int]], float]]], basis: List[int]) -> None: """ The Bosonic operator in this class is written in the n-mode second quantization format (Eq. 10 in Ref. Ollitrault Pauline J., Chemical science 11 (2020): 6842-6855.) From 22f99e3c5a8b604f549995158160180735da0c5c Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 28 Aug 2020 17:03:49 -0400 Subject: [PATCH 38/50] Fix lint and update test case --- .../drivers/gaussiand/gaussian_log_result.py | 4 +- test/chemistry/test_driver_gaussian_log.py | 425 +++++++++++++----- test/chemistry/test_harmonic_integrals.py | 17 +- 3 files changed, 330 insertions(+), 116 deletions(-) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 6d09e85ab7..e4c34cbd47 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -277,7 +277,7 @@ def _harmonic_integrals(m: int, n: int, power: int, kinetic_term: bool = False) elif m - n == 2: coeff = np.sqrt(m * (m - 1)) / 2 # coeff = -coeff - elif power == 2 and kinetic_term == False: + elif power == 2 and kinetic_term is False: if m - n == 0: coeff = (m + 1 / 2) elif m - n == 2: @@ -443,5 +443,3 @@ class to be mapped to a qubit hamiltonian. values[i])) return harmonics - - diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index cf561a64c6..77a588cd8e 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -155,118 +155,335 @@ def test_compute_modes(self): [2.2973803125, 3, 3, 3, 3] ] for i, entry in enumerate(modes): - with self.subTest(i=i, entry=entry): - self.assertAlmostEqual(entry[0], expected[i][0]) - self.assertListEqual(entry[1:], expected[i][1:]) + msg = "mode[{}]={} does not match expected {}".format(i, entry, expected[i]) + self.assertAlmostEqual(entry[0], expected[i][0], msg=msg) + self.assertListEqual(entry[1:], expected[i][1:], msg=msg) def test_harmonic_modes(self): """ Test harmonic modes """ result = GaussianLogResult(self.logfile) hmodes = result.compute_harmonic_modes(num_modals=3) - expected = [[([[0, 0, 0]], 0.30230498046875), - ([[0, 1, 1]], 1.5115249023437498), - ([[0, 2, 2]], 3.9299647460937495), - ([[1, 0, 0]], 0.07888794921875), - ([[1, 1, 1]], 0.39443974609375), - ([[1, 1, 2]], -16.272544375), - ([[1, 2, 1]], -16.272544375), - ([[1, 2, 2]], 1.0255433398437501), - ([[2, 0, 0]], 0.43075880859375004), - ([[2, 1, 1]], 2.15379404296875), - ([[2, 2, 2]], 5.59986451171875), - ([[3, 0, 0]], 0.43075880859375004), - ([[3, 1, 1]], 2.15379404296875), - ([[3, 2, 2]], 5.59986451171875)], - [([[0, 0, 0], [1, 0, 0]], 1.235635625), - ([[0, 0, 0], [1, 1, 1]], 3.706906875), - ([[0, 0, 0], [1, 1, 2]], -31.184025), - ([[0, 0, 0], [1, 2, 1]], -31.184025), - ([[0, 0, 0], [1, 2, 2]], 6.1781781250000005), - ([[0, 1, 1], [1, 0, 0]], 3.706906875), - ([[0, 1, 1], [1, 1, 1]], 11.120720625), - ([[0, 1, 1], [1, 1, 2]], -93.552075), - ([[0, 1, 1], [1, 2, 1]], -93.552075), - ([[0, 1, 1], [1, 2, 2]], 18.534534375), - ([[0, 2, 2], [1, 0, 0]], 6.1781781250000005), - ([[0, 2, 2], [1, 1, 1]], 18.534534375), - ([[0, 2, 2], [1, 1, 2]], -155.92012499999998), - ([[0, 2, 2], [1, 2, 1]], -155.92012499999998), - ([[0, 2, 2], [1, 2, 2]], 30.890890625000004), - ([[2, 0, 0], [0, 0, 0]], -2.5514728125), - ([[2, 0, 0], [0, 1, 1]], -7.6544184375), - ([[2, 0, 0], [0, 2, 2]], -12.7573640625), - ([[2, 0, 0], [1, 0, 0]], -1.04857484375), - ([[2, 0, 0], [1, 1, 1]], -3.14572453125), - ([[2, 0, 0], [1, 1, 2]], 0.808740625), - ([[2, 0, 0], [1, 2, 1]], 0.808740625), - ([[2, 0, 0], [1, 2, 2]], -5.24287421875), - ([[2, 1, 1], [0, 0, 0]], -7.6544184375), - ([[2, 1, 1], [0, 1, 1]], -22.963255312500003), - ([[2, 1, 1], [0, 2, 2]], -38.2720921875), - ([[2, 1, 1], [1, 0, 0]], -3.14572453125), - ([[2, 1, 1], [1, 1, 1]], -9.43717359375), - ([[2, 1, 1], [1, 1, 2]], 2.426221875), - ([[2, 1, 1], [1, 2, 1]], 2.426221875), - ([[2, 1, 1], [1, 2, 2]], -15.72862265625), - ([[2, 2, 2], [0, 0, 0]], -12.7573640625), - ([[2, 2, 2], [0, 1, 1]], -38.2720921875), - ([[2, 2, 2], [0, 2, 2]], -63.786820312500005), - ([[2, 2, 2], [1, 0, 0]], -5.24287421875), - ([[2, 2, 2], [1, 1, 1]], -15.72862265625), - ([[2, 2, 2], [1, 1, 2]], 4.0437031249999995), - ([[2, 2, 2], [1, 2, 1]], 4.0437031249999995), - ([[2, 2, 2], [1, 2, 2]], -26.21437109375), - ([[3, 0, 0], [0, 0, 0]], -2.5514728125), - ([[3, 0, 0], [0, 1, 1]], -7.6544184375), - ([[3, 0, 0], [0, 2, 2]], -12.7573640625), - ([[3, 0, 0], [1, 0, 0]], -1.04857484375), - ([[3, 0, 0], [1, 1, 1]], -3.14572453125), - ([[3, 0, 0], [1, 1, 2]], 14.992355625000002), - ([[3, 0, 0], [1, 2, 1]], 14.992355625000002), - ([[3, 0, 0], [1, 2, 2]], -5.24287421875), - ([[3, 0, 0], [2, 0, 0]], 1.83230609375), - ([[3, 0, 0], [2, 1, 1]], 5.49691828125), - ([[3, 0, 0], [2, 2, 2]], 9.16153046875), - ([[3, 1, 1], [0, 0, 0]], -7.6544184375), - ([[3, 1, 1], [0, 1, 1]], -22.963255312500003), - ([[3, 1, 1], [0, 2, 2]], -38.2720921875), - ([[3, 1, 1], [1, 0, 0]], -3.14572453125), - ([[3, 1, 1], [1, 1, 1]], -9.43717359375), - ([[3, 1, 1], [1, 1, 2]], 44.977066875000006), - ([[3, 1, 1], [1, 2, 1]], 44.977066875000006), - ([[3, 1, 1], [1, 2, 2]], -15.72862265625), - ([[3, 1, 1], [2, 0, 0]], 5.49691828125), - ([[3, 1, 1], [2, 1, 1]], 16.49075484375), - ([[3, 1, 1], [2, 2, 2]], 27.48459140625), - ([[3, 1, 2], [2, 1, 2]], 3.1249999965510256e-07), - ([[3, 1, 2], [2, 2, 1]], 3.1249999965510256e-07), - ([[3, 2, 1], [2, 1, 2]], 3.1249999965510256e-07), - ([[3, 2, 1], [2, 2, 1]], 3.1249999965510256e-07), - ([[3, 2, 2], [0, 0, 0]], -12.7573640625), - ([[3, 2, 2], [0, 1, 1]], -38.2720921875), - ([[3, 2, 2], [0, 2, 2]], -63.786820312500005), - ([[3, 2, 2], [1, 0, 0]], -5.24287421875), - ([[3, 2, 2], [1, 1, 1]], -15.72862265625), - ([[3, 2, 2], [1, 1, 2]], 74.961778125), - ([[3, 2, 2], [1, 2, 1]], 74.961778125), - ([[3, 2, 2], [1, 2, 2]], -26.21437109375), - ([[3, 2, 2], [2, 0, 0]], 9.16153046875), - ([[3, 2, 2], [2, 1, 1]], 27.484591406249997), - ([[3, 2, 2], [2, 2, 2]], 45.80765234375)], - [([[3, 1, 2], [2, 1, 2], [1, 1, 2]], 9.281368750000002), - ([[3, 1, 2], [2, 1, 2], [1, 2, 1]], 9.281368750000002), - ([[3, 1, 2], [2, 2, 1], [1, 1, 2]], 9.281368750000002), - ([[3, 1, 2], [2, 2, 1], [1, 2, 1]], 9.281368750000002), - ([[3, 2, 1], [2, 1, 2], [1, 1, 2]], 9.281368750000002), - ([[3, 2, 1], [2, 1, 2], [1, 2, 1]], 9.281368750000002), - ([[3, 2, 1], [2, 2, 1], [1, 1, 2]], 9.281368750000002), - ([[3, 2, 1], [2, 2, 1], [1, 2, 1]], 9.281368750000002)]] + expected = [[([[0, 0, 0]], 1268.0676746875001), + ([[0, 0, 2]], 13.68076170725888), + ([[0, 1, 1]], 3813.8767834375008), + ([[0, 2, 0]], 13.68076170725888), + ([[0, 2, 2]], 6379.033410937501), + ([[1, 0, 0]], 705.8633821875002), + ([[1, 0, 1]], -46.025705898886045), + ([[1, 0, 2]], 3.5700610461746014), + ([[1, 1, 0]], -46.025705898886045), + ([[1, 1, 1]], 2120.1145609375008), + ([[1, 1, 2]], -130.180355), + ([[1, 2, 0]], 3.5700610461746014), + ([[1, 2, 1]], -130.180355), + ([[1, 2, 2]], 3539.4145684375007), + ([[2, 0, 0]], 238.19997093750004), + ([[2, 0, 2]], 19.493918375198643), + ([[2, 1, 1]], 728.3841946875002), + ([[2, 2, 0]], 19.493918375198643), + ([[2, 2, 2]], 1246.1369821875003), + ([[3, 0, 0]], 238.19997093750004), + ([[3, 0, 2]], 19.493918375198643), + ([[3, 1, 1]], 728.3841946875002), + ([[3, 2, 0]], 19.493918375198643), + ([[3, 2, 2]], 1246.1369821875003)], + [([[0, 0, 0], [1, 0, 0]], 4.942542500000002), + ([[0, 0, 0], [1, 0, 1]], -88.20174216876333), + ([[0, 0, 0], [1, 0, 2]], 6.989810636105426), + ([[0, 0, 0], [1, 1, 0]], -88.20174216876333), + ([[0, 0, 0], [1, 1, 1]], 14.827627500000007), + ([[0, 0, 0], [1, 1, 2]], -124.73610000000002), + ([[0, 0, 0], [1, 2, 0]], 6.989810636105426), + ([[0, 0, 0], [1, 2, 1]], -124.73610000000002), + ([[0, 0, 0], [1, 2, 2]], 24.71271250000001), + ([[0, 0, 2], [1, 0, 0]], 6.989810636105426), + ([[0, 0, 2], [1, 0, 1]], -124.73610000000005), + ([[0, 0, 2], [1, 0, 2]], 9.885085000000004), + ([[0, 0, 2], [1, 1, 0]], -124.73610000000005), + ([[0, 0, 2], [1, 1, 1]], 20.96943190831628), + ([[0, 0, 2], [1, 1, 2]], -176.40348433752666), + ([[0, 0, 2], [1, 2, 0]], 9.885085000000004), + ([[0, 0, 2], [1, 2, 1]], -176.40348433752666), + ([[0, 0, 2], [1, 2, 2]], 34.94905318052713), + ([[0, 1, 1], [1, 0, 0]], 14.827627500000007), + ([[0, 1, 1], [1, 0, 1]], -264.60522650629), + ([[0, 1, 1], [1, 0, 2]], 20.96943190831628), + ([[0, 1, 1], [1, 1, 0]], -264.60522650629), + ([[0, 1, 1], [1, 1, 1]], 44.482882500000024), + ([[0, 1, 1], [1, 1, 2]], -374.20830000000007), + ([[0, 1, 1], [1, 2, 0]], 20.96943190831628), + ([[0, 1, 1], [1, 2, 1]], -374.20830000000007), + ([[0, 1, 1], [1, 2, 2]], 74.13813750000003), + ([[0, 2, 0], [1, 0, 0]], 6.989810636105426), + ([[0, 2, 0], [1, 0, 1]], -124.73610000000005), + ([[0, 2, 0], [1, 0, 2]], 9.885085000000004), + ([[0, 2, 0], [1, 1, 0]], -124.73610000000005), + ([[0, 2, 0], [1, 1, 1]], 20.96943190831628), + ([[0, 2, 0], [1, 1, 2]], -176.40348433752666), + ([[0, 2, 0], [1, 2, 0]], 9.885085000000004), + ([[0, 2, 0], [1, 2, 1]], -176.40348433752666), + ([[0, 2, 0], [1, 2, 2]], 34.94905318052713), + ([[0, 2, 2], [1, 0, 0]], 24.712712500000013), + ([[0, 2, 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-20.411782500000008), + ([[3, 0, 2], [0, 2, 2]], -72.16654910927453), + ([[3, 0, 2], [1, 0, 0]], -5.931635060777999), + ([[3, 0, 2], [1, 0, 1]], 59.96942250000003), + ([[3, 0, 2], [1, 0, 2]], -8.388598750000003), + ([[3, 0, 2], [1, 1, 0]], 59.96942250000003), + ([[3, 0, 2], [1, 1, 1]], -17.794905182334), + ([[3, 0, 2], [1, 1, 2]], 84.80957062718227), + ([[3, 0, 2], [1, 2, 0]], -8.388598750000003), + ([[3, 0, 2], [1, 2, 1]], 84.80957062718227), + ([[3, 0, 2], [1, 2, 2]], -29.658175303889994), + ([[3, 0, 2], [2, 0, 0]], 10.365088512800474), + ([[3, 0, 2], [2, 0, 2]], 14.658448750000005), + ([[3, 0, 2], [2, 1, 1]], 31.095265538401428), + ([[3, 0, 2], [2, 2, 0]], 14.658448750000005), + ([[3, 0, 2], [2, 2, 2]], 51.82544256400237), + ([[3, 1, 0], [2, 0, 1]], 1.2499999986204102e-06), + ([[3, 1, 0], [2, 1, 0]], 1.2499999986204102e-06), + ([[3, 1, 0], [2, 1, 2]], -11.803533740681361), + ([[3, 1, 0], [2, 2, 1]], -11.803533740681361), + ([[3, 1, 1], [0, 0, 0]], -30.61767375000002), + ([[3, 1, 1], [0, 0, 2]], -43.29992946556473), + ([[3, 1, 1], [0, 1, 1]], -91.85302125000007), + ([[3, 1, 1], [0, 2, 0]], -43.29992946556473), + ([[3, 1, 1], [0, 2, 2]], -153.0883687500001), + ([[3, 1, 1], [1, 0, 0]], -12.582898125000007), + ([[3, 1, 1], [1, 0, 1]], 127.21435594077343), + ([[3, 1, 1], [1, 0, 2]], -17.794905182334), + ([[3, 1, 1], [1, 1, 0]], 127.21435594077343), + ([[3, 1, 1], [1, 1, 1]], -37.74869437500002), + ([[3, 1, 1], [1, 1, 2]], 179.90826750000008), + ([[3, 1, 1], [1, 2, 0]], -17.794905182334), + ([[3, 1, 1], [1, 2, 1]], 179.90826750000008), + ([[3, 1, 1], [1, 2, 2]], -62.91449062500003), + ([[3, 1, 1], [2, 0, 0]], 21.98767312500001), + ([[3, 1, 1], [2, 0, 2]], 31.09526553840143), + ([[3, 1, 1], [2, 1, 1]], 65.96301937500004), + ([[3, 1, 1], [2, 2, 0]], 31.09526553840143), + ([[3, 1, 1], [2, 2, 2]], 109.93836562500006), + ([[3, 1, 2], [2, 0, 1]], 11.80353904398221), + ([[3, 1, 2], [2, 1, 0]], 11.80353904398221), + ([[3, 1, 2], [2, 1, 2]], 4.999999994481641e-06), + ([[3, 1, 2], [2, 2, 1]], 4.999999994481641e-06), + ([[3, 2, 0], [0, 0, 0]], -14.433309821854907), + ([[3, 2, 0], [0, 0, 2]], -20.411782500000008), + ([[3, 2, 0], [0, 1, 1]], -43.29992946556472), + ([[3, 2, 0], [0, 2, 0]], -20.411782500000008), + ([[3, 2, 0], [0, 2, 2]], -72.16654910927453), + ([[3, 2, 0], [1, 0, 0]], -5.931635060777999), + ([[3, 2, 0], [1, 0, 1]], 59.96942250000003), + ([[3, 2, 0], [1, 0, 2]], -8.388598750000003), + ([[3, 2, 0], [1, 1, 0]], 59.96942250000003), + ([[3, 2, 0], [1, 1, 1]], -17.794905182334), + ([[3, 2, 0], [1, 1, 2]], 84.80957062718227), + ([[3, 2, 0], [1, 2, 0]], -8.388598750000003), + ([[3, 2, 0], [1, 2, 1]], 84.80957062718227), + ([[3, 2, 0], [1, 2, 2]], -29.658175303889994), + ([[3, 2, 0], [2, 0, 0]], 10.365088512800474), + ([[3, 2, 0], [2, 0, 2]], 14.658448750000005), + ([[3, 2, 0], [2, 1, 1]], 31.095265538401428), + ([[3, 2, 0], [2, 2, 0]], 14.658448750000005), + ([[3, 2, 0], [2, 2, 2]], 51.82544256400237), + ([[3, 2, 1], [2, 0, 1]], 11.80353904398221), + ([[3, 2, 1], [2, 1, 0]], 11.80353904398221), + ([[3, 2, 1], [2, 1, 2]], 4.999999994481641e-06), + ([[3, 2, 1], [2, 2, 1]], 4.999999994481641e-06), + ([[3, 2, 2], [0, 0, 0]], -51.029456250000024), + ([[3, 2, 2], [0, 0, 2]], -72.16654910927453), + ([[3, 2, 2], [0, 1, 1]], -153.0883687500001), + ([[3, 2, 2], [0, 2, 0]], -72.16654910927453), + ([[3, 2, 2], [0, 2, 2]], -255.1472812500001), + ([[3, 2, 2], [1, 0, 0]], -20.971496875000007), + ([[3, 2, 2], [1, 0, 1]], 212.0239265679557), + ([[3, 2, 2], [1, 0, 2]], -29.65817530388999), + ([[3, 2, 2], [1, 1, 0]], 212.0239265679557), + ([[3, 2, 2], [1, 1, 1]], -62.91449062500003), + ([[3, 2, 2], [1, 1, 2]], 299.8471125000001), + ([[3, 2, 2], [1, 2, 0]], -29.65817530388999), + ([[3, 2, 2], [1, 2, 1]], 299.8471125000001), + ([[3, 2, 2], [1, 2, 2]], -104.85748437500004), + ([[3, 2, 2], [2, 0, 0]], 36.64612187500001), + ([[3, 2, 2], [2, 0, 2]], 51.82544256400237), + ([[3, 2, 2], [2, 1, 1]], 109.93836562500005), + ([[3, 2, 2], [2, 2, 0]], 51.82544256400237), + ([[3, 2, 2], [2, 2, 2]], 183.23060937500006)], + [([[3, 0, 1], [2, 0, 1], [1, 0, 1]], 26.25167512727166), + ([[3, 0, 1], [2, 0, 1], [1, 1, 0]], 26.25167512727166), + ([[3, 0, 1], [2, 0, 1], [1, 1, 2]], 37.12547500000002), + ([[3, 0, 1], [2, 0, 1], [1, 2, 1]], 37.12547500000002), + ([[3, 0, 1], [2, 1, 0], [1, 0, 1]], 26.25167512727166), + ([[3, 0, 1], [2, 1, 0], [1, 1, 0]], 26.25167512727166), + ([[3, 0, 1], [2, 1, 0], [1, 1, 2]], 37.12547500000002), + ([[3, 0, 1], [2, 1, 0], [1, 2, 1]], 37.12547500000002), + ([[3, 0, 1], [2, 1, 2], [1, 0, 1]], 37.125475000000016), + ([[3, 0, 1], [2, 1, 2], [1, 1, 0]], 37.125475000000016), + ([[3, 0, 1], [2, 1, 2], [1, 1, 2]], 52.5033502545433), + ([[3, 0, 1], [2, 1, 2], [1, 2, 1]], 52.5033502545433), + ([[3, 0, 1], [2, 2, 1], [1, 0, 1]], 37.125475000000016), + ([[3, 0, 1], [2, 2, 1], [1, 1, 0]], 37.125475000000016), + ([[3, 0, 1], [2, 2, 1], [1, 1, 2]], 52.5033502545433), + ([[3, 0, 1], [2, 2, 1], [1, 2, 1]], 52.5033502545433), + ([[3, 1, 0], [2, 0, 1], [1, 0, 1]], 26.25167512727166), + ([[3, 1, 0], [2, 0, 1], [1, 1, 0]], 26.25167512727166), + ([[3, 1, 0], [2, 0, 1], [1, 1, 2]], 37.12547500000002), + ([[3, 1, 0], [2, 0, 1], [1, 2, 1]], 37.12547500000002), + ([[3, 1, 0], [2, 1, 0], [1, 0, 1]], 26.25167512727166), + ([[3, 1, 0], [2, 1, 0], [1, 1, 0]], 26.25167512727166), + ([[3, 1, 0], [2, 1, 0], [1, 1, 2]], 37.12547500000002), + ([[3, 1, 0], [2, 1, 0], [1, 2, 1]], 37.12547500000002), + ([[3, 1, 0], [2, 1, 2], [1, 0, 1]], 37.125475000000016), + ([[3, 1, 0], [2, 1, 2], [1, 1, 0]], 37.125475000000016), + ([[3, 1, 0], [2, 1, 2], [1, 1, 2]], 52.5033502545433), + ([[3, 1, 0], [2, 1, 2], [1, 2, 1]], 52.5033502545433), + ([[3, 1, 0], [2, 2, 1], [1, 0, 1]], 37.125475000000016), + ([[3, 1, 0], [2, 2, 1], [1, 1, 0]], 37.125475000000016), + ([[3, 1, 0], [2, 2, 1], [1, 1, 2]], 52.5033502545433), + ([[3, 1, 0], [2, 2, 1], [1, 2, 1]], 52.5033502545433), + ([[3, 1, 2], [2, 0, 1], [1, 0, 1]], 37.125475000000016), + ([[3, 1, 2], [2, 0, 1], [1, 1, 0]], 37.125475000000016), + ([[3, 1, 2], [2, 0, 1], [1, 1, 2]], 52.5033502545433), + ([[3, 1, 2], [2, 0, 1], [1, 2, 1]], 52.5033502545433), + ([[3, 1, 2], [2, 1, 0], [1, 0, 1]], 37.125475000000016), + ([[3, 1, 2], [2, 1, 0], [1, 1, 0]], 37.125475000000016), + ([[3, 1, 2], [2, 1, 0], [1, 1, 2]], 52.5033502545433), + ([[3, 1, 2], [2, 1, 0], [1, 2, 1]], 52.5033502545433), + ([[3, 1, 2], [2, 1, 2], [1, 0, 1]], 52.5033502545433), + ([[3, 1, 2], [2, 1, 2], [1, 1, 0]], 52.5033502545433), + ([[3, 1, 2], [2, 1, 2], [1, 1, 2]], 74.25095000000002), + ([[3, 1, 2], [2, 1, 2], [1, 2, 1]], 74.25095000000002), + ([[3, 1, 2], [2, 2, 1], [1, 0, 1]], 52.5033502545433), + ([[3, 1, 2], [2, 2, 1], [1, 1, 0]], 52.5033502545433), + ([[3, 1, 2], [2, 2, 1], [1, 1, 2]], 74.25095000000002), + ([[3, 1, 2], [2, 2, 1], [1, 2, 1]], 74.25095000000002), + ([[3, 2, 1], [2, 0, 1], [1, 0, 1]], 37.125475000000016), + ([[3, 2, 1], [2, 0, 1], [1, 1, 0]], 37.125475000000016), + ([[3, 2, 1], [2, 0, 1], [1, 1, 2]], 52.5033502545433), + ([[3, 2, 1], [2, 0, 1], [1, 2, 1]], 52.5033502545433), + ([[3, 2, 1], [2, 1, 0], [1, 0, 1]], 37.125475000000016), + ([[3, 2, 1], [2, 1, 0], [1, 1, 0]], 37.125475000000016), + ([[3, 2, 1], [2, 1, 0], [1, 1, 2]], 52.5033502545433), + ([[3, 2, 1], [2, 1, 0], [1, 2, 1]], 52.5033502545433), + ([[3, 2, 1], [2, 1, 2], [1, 0, 1]], 52.5033502545433), + ([[3, 2, 1], [2, 1, 2], [1, 1, 0]], 52.5033502545433), + ([[3, 2, 1], [2, 1, 2], [1, 1, 2]], 74.25095000000002), + ([[3, 2, 1], [2, 1, 2], [1, 2, 1]], 74.25095000000002), + ([[3, 2, 1], [2, 2, 1], [1, 0, 1]], 52.5033502545433), + ([[3, 2, 1], [2, 2, 1], [1, 1, 0]], 52.5033502545433), + ([[3, 2, 1], [2, 2, 1], [1, 1, 2]], 74.25095000000002), + ([[3, 2, 1], [2, 2, 1], [1, 2, 1]], 74.25095000000002)]] for i, hmode in enumerate(hmodes): for j, entry in enumerate(hmode): - with self.subTest(i=i, j=j, entry=entry): - self.assertListEqual(entry[0], expected[i][j][0]) - self.assertAlmostEqual(entry[1], expected[i][j][1]) + msg = "mode[{}][{}]={} does not match expected {}".format(i, j, entry, + expected[i][j]) + self.assertListEqual(entry[0], expected[i][j][0], msg=msg) + self.assertAlmostEqual(entry[1], expected[i][j][1], msg=msg) # This is just a dummy test at present to print out the stages of the computation # to get to the arrays that will be used to compute input for Bosonic Operator diff --git a/test/chemistry/test_harmonic_integrals.py b/test/chemistry/test_harmonic_integrals.py index 1af8d1a4db..3bdd2eeb78 100644 --- a/test/chemistry/test_harmonic_integrals.py +++ b/test/chemistry/test_harmonic_integrals.py @@ -17,25 +17,25 @@ import unittest from test.chemistry import QiskitChemistryTestCase import numpy as np + from qiskit.aqua.algorithms import NumPyEigensolver -from qiskit.chemistry import BosonicOperator, QiskitChemistryError +from qiskit.chemistry import BosonicOperator from qiskit.chemistry.drivers import GaussianLogResult class TestHarmonicIntegrals(QiskitChemistryTestCase): """Hamiltonian in harmonic basis tests.""" - def setUp(self): super().setUp() self.reference_energy = 2539.259482550559 - self.gaussian_log_data = GaussianLogResult(self.get_resource_path('CO2_freq_B3LYP_ccpVDZ.log')) - + self.gaussian_log_data = GaussianLogResult( + self.get_resource_path('CO2_freq_B3LYP_ccpVDZ.log')) def test_compute_modes(self): """ test for computing the general hamiltonian from the gaussian log data""" - REFERENCE = [[605.3643675, 1, 1], + reference = [[605.3643675, 1, 1], [-605.3643675, -1, -1], [340.5950575, 2, 2], [-340.5950575, -2, -2], @@ -73,13 +73,12 @@ def test_compute_modes(self): [1.29536, 4, 4, 4, 3], [0.20048104166666667, 4, 4, 4, 4]] - result = self.gaussian_log_data._compute_modes() - check_indices = np.random.randint(0, high = len(REFERENCE), size=(10)) + check_indices = np.random.randint(0, high=len(reference), size=10) for idx in check_indices: - for i in range(len(REFERENCE[idx])): - self.assertAlmostEqual(REFERENCE[idx][i], result[idx][i], places = 6) + for i in range(len(reference[idx])): + self.assertAlmostEqual(reference[idx][i], result[idx][i], places=6) def test_harmonic_basis(self): """test for obtaining the hamiltonian in the harmonic basis""" From 06dcf2567f0300b70f27818184b8c1e186b59259 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Mon, 31 Aug 2020 09:45:49 +0200 Subject: [PATCH 39/50] gaussian log for tests --- test/chemistry/CO2_freq_B3LYP_ccpVDZ.log | 4261 ++++++++++++++++++++++ 1 file changed, 4261 insertions(+) create mode 100644 test/chemistry/CO2_freq_B3LYP_ccpVDZ.log diff --git a/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log b/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log new file mode 100644 index 0000000000..de483a5609 --- /dev/null +++ b/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log @@ -0,0 +1,4261 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2_freq_B3LYP_ccpVDZ.com + Output=CO2_freq_B3LYP_ccpVDZ.log + Initial command: + /cluster/apps/gaussian/g09/l1.exe "/cluster/home/opauline/Gaussian_jobs/Freq/Gau-28155.inp" -scrdir="/cluster/home/opauline/Gaussian_jobs/Freq/" + Entering Link 1 = /cluster/apps/gaussian/g09/l1.exe PID= 28161. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 22-Jun-2020 + ****************************************** + %Chk=CO2_freq_B3LYP_ccpVDZ.chk + %NProc=4 + Will use up to 4 processors via shared memory. + %Mem=1Gb + ---------------------------------------------------------- + #p B3LYP/cc-pVDZ Freq=(Anharm) Int=Ultrafine SCF=VeryTight + ---------------------------------------------------------- + 1/10=4,30=1,38=21,80=1/1,6,3; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/69=2/1; + 5/5=2,17=3,38=5,96=-2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,60=-2/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,25=1,71=2/1,2,3,16; + 1/38=20,80=1/6(3); + 7/8=1,25=2,44=-1,71=2/16,17; + 1/10=4,30=1,38=20,80=1/3; + 99/8=1000/99; + 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; + 4/5=5,16=3,69=2/1; + 5/5=2,17=3,38=5,96=-2,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,60=-2/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/7=1,10=1,25=1,71=1/1,2,3,16; + 1/38=20,80=1/6(-8); + 7/8=1,25=2,44=-1,71=1/16,17; + 1/10=4,30=1,38=20,80=1/3; + 99/8=1000/99; + Leave Link 1 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.4 + (Enter /cluster/apps/gaussian/g09/l101.exe) + --------------------------------------- + CO2 geometry optimization B3LYP/cc-pVDZ + --------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C -0.84863 2.06762 0.16099 + O 0.10455 2.65936 -0.16168 + O -1.80181 1.47589 0.48366 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l106.exe) + Numerical evaluation of third derivatives. + Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. + Leave Link 106 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.0 + (Enter /cluster/apps/gaussian/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.848629 2.067624 0.160992 + 2 8 0 0.104548 2.659360 -0.161678 + 3 8 0 -1.801806 1.475887 0.483662 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.167396 0.000000 + 3 O 1.167397 2.334793 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 -1.167396 + 3 8 0 0.000000 0.000000 1.167396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.5922732 11.5922732 + Leave Link 202 at Mon Jun 22 15:41:49 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + There are 14 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 4 symmetry adapted cartesian basis functions of B2G symmetry. + There are 4 symmetry adapted cartesian basis functions of B3G symmetry. + There are 1 symmetry adapted cartesian basis functions of AU symmetry. + There are 10 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 12 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0220098286 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Jun 22 15:41:49 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 42 RedAO= T EigKep= 2.93D-02 NBF= 12 2 4 4 1 9 5 5 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:41:50 2020, MaxMem= 134217728 cpu: 2.8 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:41:50 2020, MaxMem= 134217728 cpu: 0.6 + (Enter /cluster/apps/gaussian/g09/l401.exe) + ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -188.605136473759 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Jun 22 15:41:51 2020, MaxMem= 134217728 cpu: 2.4 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=1305609. + IVT= 25427 IEndB= 25427 NGot= 134217728 MDV= 134131624 + LenX= 134131624 LenY= 134129158 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -188.521725607666 + DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.521725607666 IErMin= 1 ErrMin= 4.58D-02 + ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 + IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.314 Goal= None Shift= 0.000 + GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.06D-02 MaxDP=1.21D-01 OVMax= 2.09D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -188.535407550812 Delta-E= -0.013681943146 Rises=F Damp=T + DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.535407550812 IErMin= 2 ErrMin= 2.16D-02 + ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.10D-01 + IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 + Coeff-Com: 0.266D+00 0.734D+00 + Coeff-En: 0.424D+00 0.576D+00 + Coeff: 0.300D+00 0.700D+00 + Gap= 0.391 Goal= None Shift= 0.000 + RMSDP=1.79D-03 MaxDP=3.19D-02 DE=-1.37D-02 OVMax= 1.37D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -188.597816127669 Delta-E= -0.062408576857 Rises=F Damp=F + DIIS: error= 4.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -188.597816127669 IErMin= 3 ErrMin= 4.06D-03 + ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-04 BMatP= 1.65D-02 + IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02 + Coeff-Com: 0.101D+00 0.175D+00 0.723D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.971D-01 0.168D+00 0.735D+00 + Gap= 0.400 Goal= None Shift= 0.000 + RMSDP=5.95D-04 MaxDP=4.74D-03 DE=-6.24D-02 OVMax= 5.97D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -188.598431693109 Delta-E= -0.000615565441 Rises=F Damp=F + DIIS: error= 8.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598431693109 IErMin= 4 ErrMin= 8.58D-04 + ErrMax= 8.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 8.20D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.58D-03 + Coeff-Com: 0.592D-02-0.128D-01 0.178D+00 0.829D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.587D-02-0.127D-01 0.177D+00 0.830D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.68D-05 MaxDP=1.12D-03 DE=-6.16D-04 OVMax= 1.35D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -188.598457118009 Delta-E= -0.000025424899 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598457118009 IErMin= 5 ErrMin= 5.11D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 2.78D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D-03-0.261D-02 0.281D-01 0.147D+00 0.827D+00 + Coeff: 0.515D-03-0.261D-02 0.281D-01 0.147D+00 0.827D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=1.99D-05 DE=-2.54D-05 OVMax= 3.87D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -188.598467109635 Delta-E= -0.000009991627 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598467109635 IErMin= 1 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=1.99D-05 DE=-9.99D-06 OVMax= 5.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -188.598467132019 Delta-E= -0.000000022383 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598467132019 IErMin= 2 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D+00 0.769D+00 + Coeff: 0.231D+00 0.769D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=2.44D-05 DE=-2.24D-08 OVMax= 4.11D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -188.598467131117 Delta-E= 0.000000000901 Rises=F Damp=F + DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -188.598467132019 IErMin= 2 ErrMin= 1.13D-05 + ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.519D-01 0.550D+00 0.502D+00 + Coeff: -0.519D-01 0.550D+00 0.502D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.17D-05 DE= 9.01D-10 OVMax= 1.95D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -188.598467135994 Delta-E= -0.000000004877 Rises=F Damp=F + DIIS: error= 3.91D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598467135994 IErMin= 4 ErrMin= 3.91D-07 + ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-01 0.153D+00 0.133D+00 0.729D+00 + Coeff: -0.149D-01 0.153D+00 0.133D+00 0.729D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=7.67D-08 MaxDP=9.13D-07 DE=-4.88D-09 OVMax= 1.07D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -188.598467136003 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598467136003 IErMin= 5 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-03-0.651D-02-0.156D-01 0.173D+00 0.849D+00 + Coeff: 0.203D-03-0.651D-02-0.156D-01 0.173D+00 0.849D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=2.44D-07 DE=-8.73D-12 OVMax= 2.60D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -188.598467136004 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.16D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598467136004 IErMin= 6 ErrMin= 6.16D-09 + ErrMax= 6.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-15 BMatP= 1.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.147D-03-0.249D-02-0.378D-02 0.199D-01 0.112D+00 0.874D+00 + Coeff: 0.147D-03-0.249D-02-0.378D-02 0.199D-01 0.112D+00 0.874D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.09D-10 MaxDP=1.27D-08 DE=-6.54D-13 OVMax= 1.14D-08 + + SCF Done: E(RB3LYP) = -188.598467136 A.U. after 11 cycles + NFock= 11 Conv=0.91D-09 -V/T= 2.0058 + KE= 1.875138137784D+02 PE=-5.597590617417D+02 EE= 1.256247709987D+02 + Leave Link 502 at Mon Jun 22 15:42:00 2020, MaxMem= 134217728 cpu: 27.7 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:42:00 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:42:01 2020, MaxMem= 134217728 cpu: 1.7 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:42:01 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:42:02 2020, MaxMem= 134217728 cpu: 2.8 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in symmetry-blocked form, NReq=1280153. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. + 9 vectors produced by pass 0 Test12= 3.79D-15 1.11D-08 XBig12= 2.58D+01 3.40D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 3.79D-15 1.11D-08 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 3.79D-15 1.11D-08 XBig12= 3.66D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 3.79D-15 1.11D-08 XBig12= 1.30D-04 5.52D-03. + 9 vectors produced by pass 4 Test12= 3.79D-15 1.11D-08 XBig12= 2.26D-07 1.47D-04. + 7 vectors produced by pass 5 Test12= 3.79D-15 1.11D-08 XBig12= 5.21D-10 9.13D-06. + 2 vectors produced by pass 6 Test12= 3.79D-15 1.11D-08 XBig12= 8.91D-12 1.54D-06. + 1 vectors produced by pass 7 Test12= 3.79D-15 1.11D-08 XBig12= 1.06D-14 4.58D-08. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 55 with 9 vectors. + FullF1: Do perturbations 1 to 9. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:42:11 2020, MaxMem= 134217728 cpu: 25.8 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -19.22372 -19.22371 -10.38050 -1.15981 -1.11924 + Alpha occ. eigenvalues -- -0.56131 -0.51663 -0.51209 -0.51209 -0.36756 + Alpha occ. eigenvalues -- -0.36756 + Alpha virt. eigenvalues -- 0.03304 0.03304 0.08151 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07648 1.08728 + Alpha virt. eigenvalues -- 1.08728 1.29444 1.29444 1.58887 2.03184 + Alpha virt. eigenvalues -- 2.52071 2.52071 2.64771 2.64771 2.70281 + Alpha virt. eigenvalues -- 2.73643 2.73643 3.36661 3.47061 3.47061 + Alpha virt. eigenvalues -- 3.50037 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203595 0.753930 0.753930 + 2 O 0.753930 7.417149 -0.026806 + 3 O 0.753930 -0.026806 7.417149 + Mulliken charges: + 1 + 1 C 0.288545 + 2 O -0.144273 + 3 O -0.144273 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288545 + 2 O -0.144273 + 3 O -0.144273 + APT charges: + 1 + 1 C 1.095560 + 2 O -0.547780 + 3 O -0.547780 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095560 + 2 O -0.547780 + 3 O -0.547780 + Electronic spatial extent (au): = 113.2407 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4450 YY= -14.4450 ZZ= -18.6886 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4924 YYYY= -10.4924 ZZZZ= -99.0411 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7488 YYZZ= -17.7488 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802200982864D+01 E-N=-5.597590617631D+02 KE= 1.875138137784D+02 + Symmetry AG KE= 1.011942344797D+02 + Symmetry B1G KE= 5.276536042195D-31 + Symmetry B2G KE= 4.911740577932D+00 + Symmetry B3G KE= 4.911740577932D+00 + Symmetry AU KE= 4.147579464273D-31 + Symmetry B1U KE= 6.925987506587D+01 + Symmetry B2U KE= 3.618111538475D+00 + Symmetry B3U KE= 3.618111538474D+00 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.792 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:42:12 2020, MaxMem= 134217728 cpu: 3.2 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:42:12 2020, MaxMem= 134217728 cpu: 1.4 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:42:13 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Jun 22 15:42:13 2020, MaxMem= 134217728 cpu: 1.9 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.15263210D-16-1.16600984D-16 6.66133815D-16 + Polarizability= 7.60662689D+00-2.95573182D-15 7.60662689D+00 + -4.44443731D-15-8.52041124D-15 2.14418365D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -2.2429 -2.2429 0.0016 0.0021 0.0021 655.0381 + Low frequencies --- 655.0381 1362.3802 2421.4575 + Diagonal vibrational polarizability: + 1.7972359 1.7972359 2.6508017 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + PIU PIU SGG + Frequencies -- 655.0381 655.0381 1362.3802 + Red. masses -- 12.8774 12.8774 15.9949 + Frc consts -- 3.2554 3.2554 17.4916 + IR Inten -- 28.6553 28.6553 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.88 0.00 0.88 0.09 0.00 0.00 0.00 0.00 + 2 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 0.71 + 3 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 -0.71 + 4 + SGU + Frequencies -- 2421.4575 + Red. masses -- 12.8774 + Frc consts -- 44.4868 + IR Inten -- 577.5610 + Atom AN X Y Z + 1 6 0.00 0.00 0.88 + 2 8 0.00 0.00 -0.33 + 3 8 0.00 0.00 -0.33 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 8 and mass 15.99491 + Molecular mass: 43.98983 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 0.00000 155.68484 155.68484 + X 0.00000 0.99817 -0.06050 + Y 0.00000 0.06050 0.99817 + Z 1.00000 0.00000 0.00000 + This molecule is a prolate symmetric top. + Rotational symmetry number 2. + Rotational temperature (Kelvin) 0.55634 + Rotational constant (GHZ): 11.592273 + Zero-point vibrational energy 30468.4 (Joules/Mol) + 7.28212 (Kcal/Mol) + Vibrational temperatures: 942.45 942.45 1960.16 3483.93 + (Kelvin) + + Zero-point correction= 0.011605 (Hartree/Particle) + Thermal correction to Energy= 0.014238 + Thermal correction to Enthalpy= 0.015182 + Thermal correction to Gibbs Free Energy= -0.009105 + Sum of electronic and zero-point Energies= -188.586862 + Sum of electronic and thermal Energies= -188.584229 + Sum of electronic and thermal Enthalpies= -188.583285 + Sum of electronic and thermal Free Energies= -188.607572 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 8.935 6.926 51.117 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 37.270 + Rotational 0.592 1.987 13.097 + Vibrational 7.453 1.958 0.749 + Q Log10(Q) Ln(Q) + Total Bot 0.154153D+05 4.187953 9.643118 + Total V=0 0.335563D+10 9.525774 21.933906 + Vib (Bot) 0.501655D-05 -5.299594 -12.202767 + Vib (V=0) 0.109201D+01 0.038227 0.088020 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.114679D+08 7.059484 16.255062 + Rotational 0.267956D+03 2.428064 5.590824 + JULIEN 1 1 + COS = 0.99444715 SIN = -0.10523718 + At Ixyz VOld(i) VOld(j) VNew(i) VNew(j) + 1 1 -0.02591 0.24481 0.00000 0.24617 + 1 2 0.24481 0.02591 0.24617 0.00000 + 1 3 0.00000 0.00000 0.00000 0.00000 + 2 1 0.00972 -0.09183 0.00000 -0.09234 + 2 2 -0.09183 -0.00972 -0.09234 0.00000 + 2 3 0.00000 0.00000 0.00000 0.00000 + 3 1 0.00972 -0.09183 0.00000 -0.09234 + 3 2 -0.09183 -0.00972 -0.09234 0.00000 + 3 3 0.00000 0.00000 0.00000 0.00000 + + CO2 geometry optimization B3LYP/cc + -pVDZ + IR Spectrum + + 2 1 + 4 3 6 + 2 6 5 + 1 2 5 + + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 0.000000000 + 2 8 0.000002920 0.000001813 -0.000000988 + 3 8 -0.000002920 -0.000001813 0.000000988 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002920 RMS 0.000001686 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.133814D+01 + 2 0.742759D+00 0.602806D+00 + 3 -0.405021D+00 -0.251439D+00 0.278807D+00 + 4 -0.669072D+00 -0.371379D+00 0.202511D+00 0.709034D+00 + 5 -0.371379D+00 -0.301403D+00 0.125720D+00 0.418181D+00 0.295032D+00 + 6 0.202511D+00 0.125720D+00 -0.139403D+00 -0.228031D+00 -0.141563D+00 + 7 -0.669072D+00 -0.371379D+00 0.202511D+00 -0.399623D-01 -0.468015D-01 + 8 -0.371379D+00 -0.301403D+00 0.125720D+00 -0.468015D-01 0.637157D-02 + 9 0.202511D+00 0.125720D+00 -0.139403D+00 0.255206D-01 0.158433D-01 + 6 7 8 9 + 6 0.112616D+00 + 7 0.255206D-01 0.709034D+00 + 8 0.158433D-01 0.418181D+00 0.295032D+00 + 9 0.267869D-01 -0.228031D+00 -0.141563D+00 0.112616D+00 + Leave Link 716 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.8 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + At 1st pt F.D. properties file 721 does not exist. + At 1st pt F.D. properties file 722 does not exist. + D2Numr ... symmetry will not be used. + Leave Link 106 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.4 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0218268739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 1.4 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 0.4 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 2.0 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598454344214 + DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598454344214 IErMin= 1 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=9.45D-05 MaxDP=8.23D-04 OVMax= 1.30D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598464122080 Delta-E= -0.000009777866 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598464122080 IErMin= 2 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 7.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.106D+01 + Coeff: -0.562D-01 0.106D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.12D-06 MaxDP=9.36D-05 DE=-9.78D-06 OVMax= 2.22D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598464224736 Delta-E= -0.000000102656 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -188.598464224736 IErMin= 3 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.309D+00 0.713D+00 + Coeff: -0.221D-01 0.309D+00 0.713D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.05D-05 DE=-1.03D-07 OVMax= 4.80D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598464236502 Delta-E= -0.000000011767 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598464236502 IErMin= 4 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 + Coeff: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=3.48D-07 MaxDP=4.27D-06 DE=-1.18D-08 OVMax= 7.18D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598464236478 Delta-E= 0.000000000025 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -188.598464236502 IErMin= 4 ErrMin= 1.75D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 + Coeff: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.90D-07 MaxDP=2.45D-06 DE= 2.46D-11 OVMax= 4.03D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598464236648 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 6.88D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598464236648 IErMin= 6 ErrMin= 6.88D-08 + ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 + Coeff: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.40D-09 MaxDP=9.19D-08 DE=-1.70D-10 OVMax= 2.20D-07 + + SCF Done: E(RB3LYP) = -188.598464237 A.U. after 6 cycles + NFock= 6 Conv=0.94D-08 -V/T= 2.0058 + KE= 1.875137787371D+02 PE=-5.597586759596D+02 EE= 1.256246061120D+02 + Leave Link 502 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 5.9 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 1.5 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:42:20 2020, MaxMem= 134217728 cpu: 3.7 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. + 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. + 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 56 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 17.5 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 + Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 + Alpha occ. eigenvalues -- -0.36755 + Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 + Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 + Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 + Alpha virt. eigenvalues -- 3.50035 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203610 0.753922 0.753922 + 2 O 0.753922 7.417159 -0.026808 + 3 O 0.753922 -0.026808 7.417159 + Mulliken charges: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + APT charges: + 1 + 1 C 1.095543 + 2 O -0.547772 + 3 O -0.547772 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095543 + 2 O -0.547772 + 3 O -0.547772 + Electronic spatial extent (au): = 113.2409 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0082 Z= 0.0000 Tot= 0.0082 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4451 YY= -14.4450 ZZ= -18.6886 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.0055 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0073 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4924 YYYY= -10.4926 ZZZZ= -99.0412 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802182687387D+01 E-N=-5.597586765806D+02 KE= 1.875137787371D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 1.1 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 3.4 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.32969538D-14 3.23982888D-03 7.18761855D-13 + Polarizability= 7.60666452D+00 3.28260343D-13 7.60682104D+00 + 2.75846530D-14-9.18420026D-13 2.14419443D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 -0.000906493 0.000000000 + 2 8 0.000000000 0.000453246 0.000003241 + 3 8 0.000000000 0.000453246 -0.000003241 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000906493 RMS 0.000370077 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141704D+00 + 2 0.000000D+00 0.141715D+00 + 3 0.000000D+00 0.000000D+00 0.193627D+01 + 4 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 5 0.000000D+00 -0.708576D-01 -0.260208D-02 0.000000D+00 0.354326D-01 + 6 0.000000D+00 -0.212681D-02 -0.968135D+00 0.000000D+00 0.236445D-02 + 7 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 0.000000D+00 + 8 0.000000D+00 -0.708576D-01 0.260208D-02 0.000000D+00 0.354250D-01 + 9 0.000000D+00 0.212681D-02 -0.968135D+00 0.000000D+00 0.237634D-03 + 6 7 8 9 + 6 0.104579D+01 + 7 0.000000D+00 0.354260D-01 + 8 -0.237634D-03 0.000000D+00 0.354326D-01 + 9 -0.776595D-01 0.000000D+00 -0.236445D-02 0.104579D+01 + Leave Link 716 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.0 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 1 IStep= 1. + Leave Link 106 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0218268739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 1.0 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:42:29 2020, MaxMem= 134217728 cpu: 0.4 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:42:29 2020, MaxMem= 134217728 cpu: 1.6 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598464236647 + DIIS: error= 3.91D-09 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598464236647 IErMin= 1 ErrMin= 3.91D-09 + ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 8.35D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=1.01D-09 MaxDP=1.03D-08 OVMax= 1.24D-08 + + SCF Done: E(RB3LYP) = -188.598464237 A.U. after 1 cycles + NFock= 1 Conv=0.10D-08 -V/T= 2.0058 + KE= 1.875137789692D+02 PE=-5.597586768127D+02 EE= 1.256246067330D+02 + Leave Link 502 at Mon Jun 22 15:42:30 2020, MaxMem= 134217728 cpu: 2.0 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:42:30 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:42:31 2020, MaxMem= 134217728 cpu: 2.1 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:42:31 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:42:32 2020, MaxMem= 134217728 cpu: 3.6 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. + 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. + 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 56 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:42:38 2020, MaxMem= 134217728 cpu: 17.1 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 + Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 + Alpha occ. eigenvalues -- -0.36755 + Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 + Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 + Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 + Alpha virt. eigenvalues -- 3.50035 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203610 0.753922 0.753922 + 2 O 0.753922 7.417159 -0.026808 + 3 O 0.753922 -0.026808 7.417159 + Mulliken charges: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + APT charges: + 1 + 1 C 1.095543 + 2 O -0.547771 + 3 O -0.547771 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095543 + 2 O -0.547771 + 3 O -0.547771 + Electronic spatial extent (au): = 113.2409 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= -0.0082 Z= 0.0000 Tot= 0.0082 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4451 YY= -14.4450 ZZ= -18.6886 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0055 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0073 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4924 YYYY= -10.4926 ZZZZ= -99.0412 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802182687387D+01 E-N=-5.597586771234D+02 KE= 1.875137789692D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:42:38 2020, MaxMem= 134217728 cpu: 1.0 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:42:39 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:42:39 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 3.3 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 1.72849374D-14-3.23982445D-03-1.64710606D-12 + Polarizability= 7.60666443D+00-3.53015196D-13 7.60682094D+00 + 1.82585084D-14 2.88569700D-12 2.14419443D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000906486 0.000000000 + 2 8 0.000000000 -0.000453243 0.000003216 + 3 8 0.000000000 -0.000453243 -0.000003216 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000906486 RMS 0.000370075 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141704D+00 + 2 0.000000D+00 0.141715D+00 + 3 0.000000D+00 0.000000D+00 0.193627D+01 + 4 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 5 0.000000D+00 -0.708576D-01 0.260208D-02 0.000000D+00 0.354326D-01 + 6 0.000000D+00 0.212681D-02 -0.968135D+00 0.000000D+00 -0.236445D-02 + 7 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 0.000000D+00 + 8 0.000000D+00 -0.708576D-01 -0.260208D-02 0.000000D+00 0.354250D-01 + 9 0.000000D+00 -0.212681D-02 -0.968135D+00 0.000000D+00 -0.237635D-03 + 6 7 8 9 + 6 0.104579D+01 + 7 0.000000D+00 0.354260D-01 + 8 0.237635D-03 0.000000D+00 0.354326D-01 + 9 -0.776595D-01 0.000000D+00 0.236445D-02 0.104579D+01 + Leave Link 716 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 1 IStep= 2. + Leave Link 106 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.6 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0218268739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:42:41 2020, MaxMem= 134217728 cpu: 1.3 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:42:41 2020, MaxMem= 134217728 cpu: 0.6 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:42:42 2020, MaxMem= 134217728 cpu: 1.8 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598454344213 + DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598454344213 IErMin= 1 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=9.45D-05 MaxDP=8.23D-04 OVMax= 1.30D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598464122080 Delta-E= -0.000009777867 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598464122080 IErMin= 2 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 7.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.106D+01 + Coeff: -0.562D-01 0.106D+01 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.12D-06 MaxDP=9.36D-05 DE=-9.78D-06 OVMax= 2.22D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598464224736 Delta-E= -0.000000102656 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -188.598464224736 IErMin= 3 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.309D+00 0.713D+00 + Coeff: -0.221D-01 0.309D+00 0.713D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.05D-05 DE=-1.03D-07 OVMax= 4.80D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598464236503 Delta-E= -0.000000011767 Rises=F Damp=F + DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598464236503 IErMin= 4 ErrMin= 1.75D-06 + ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 + Coeff: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=3.48D-07 MaxDP=4.27D-06 DE=-1.18D-08 OVMax= 7.18D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598464236478 Delta-E= 0.000000000024 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 4 EnMin= -188.598464236503 IErMin= 4 ErrMin= 1.75D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 + Coeff: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.90D-07 MaxDP=2.45D-06 DE= 2.44D-11 OVMax= 4.03D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598464236648 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 6.88D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598464236648 IErMin= 6 ErrMin= 6.88D-08 + ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 2.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 + Coeff: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.40D-09 MaxDP=9.19D-08 DE=-1.70D-10 OVMax= 2.20D-07 + + SCF Done: E(RB3LYP) = -188.598464237 A.U. after 6 cycles + NFock= 6 Conv=0.94D-08 -V/T= 2.0058 + KE= 1.875137787371D+02 PE=-5.597586759596D+02 EE= 1.256246061120D+02 + Leave Link 502 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 8.3 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 1.5 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:42:47 2020, MaxMem= 134217728 cpu: 4.1 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. + 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. + 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 56 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 14.4 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 + Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 + Alpha occ. eigenvalues -- -0.36755 + Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 + Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 + Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 + Alpha virt. eigenvalues -- 3.50035 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203610 0.753922 0.753922 + 2 O 0.753922 7.417159 -0.026808 + 3 O 0.753922 -0.026808 7.417159 + Mulliken charges: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + APT charges: + 1 + 1 C 1.095543 + 2 O -0.547772 + 3 O -0.547772 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095543 + 2 O -0.547772 + 3 O -0.547772 + Electronic spatial extent (au): = 113.2409 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0082 Y= 0.0000 Z= 0.0000 Tot= 0.0082 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4450 YY= -14.4451 ZZ= -18.6886 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0055 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0018 + XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0073 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4926 YYYY= -10.4924 ZZZZ= -99.0412 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802182687387D+01 E-N=-5.597586765806D+02 KE= 1.875137787371D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:42:53 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 3.4 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 3.23982888D-03-1.41549635D-14 4.59365185D-13 + Polarizability= 7.60682104D+00-2.27298663D-13 7.60666452D+00 + -1.56897909D-12-7.35388813D-16 2.14419443D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000906493 0.000000000 0.000000000 + 2 8 0.000453246 0.000000000 0.000003241 + 3 8 0.000453246 0.000000000 -0.000003241 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000906493 RMS 0.000370077 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141715D+00 + 2 0.000000D+00 0.141704D+00 + 3 0.000000D+00 0.000000D+00 0.193627D+01 + 4 -0.708576D-01 0.000000D+00 -0.260208D-02 0.354326D-01 + 5 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 6 -0.212681D-02 0.000000D+00 -0.968135D+00 0.236445D-02 0.000000D+00 + 7 -0.708576D-01 0.000000D+00 0.260208D-02 0.354250D-01 0.000000D+00 + 8 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 9 0.212681D-02 0.000000D+00 -0.968135D+00 0.237634D-03 0.000000D+00 + 6 7 8 9 + 6 0.104579D+01 + 7 -0.237634D-03 0.354326D-01 + 8 0.000000D+00 0.000000D+00 0.354260D-01 + 9 -0.776595D-01 -0.236445D-02 0.000000D+00 0.104579D+01 + Leave Link 716 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 2 IStep= 1. + Leave Link 106 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0218268739 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 1.3 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 1.2 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598464236647 + DIIS: error= 3.91D-09 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598464236647 IErMin= 1 ErrMin= 3.91D-09 + ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 8.35D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=1.01D-09 MaxDP=1.03D-08 OVMax= 1.24D-08 + + SCF Done: E(RB3LYP) = -188.598464237 A.U. after 1 cycles + NFock= 1 Conv=0.10D-08 -V/T= 2.0058 + KE= 1.875137789692D+02 PE=-5.597586768127D+02 EE= 1.256246067330D+02 + Leave Link 502 at Mon Jun 22 15:42:56 2020, MaxMem= 134217728 cpu: 2.1 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:42:56 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:42:57 2020, MaxMem= 134217728 cpu: 2.2 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:42:57 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:42:58 2020, MaxMem= 134217728 cpu: 3.3 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. + 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. + 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 56 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:43:03 2020, MaxMem= 134217728 cpu: 13.4 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 + Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 + Alpha occ. eigenvalues -- -0.36755 + Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 + Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 + Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 + Alpha virt. eigenvalues -- 3.50035 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203610 0.753922 0.753922 + 2 O 0.753922 7.417159 -0.026808 + 3 O 0.753922 -0.026808 7.417159 + Mulliken charges: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288546 + 2 O -0.144273 + 3 O -0.144273 + APT charges: + 1 + 1 C 1.095543 + 2 O -0.547771 + 3 O -0.547771 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095543 + 2 O -0.547771 + 3 O -0.547771 + Electronic spatial extent (au): = 113.2409 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.0082 Y= 0.0000 Z= 0.0000 Tot= 0.0082 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4450 YY= -14.4451 ZZ= -18.6886 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8290 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0055 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0018 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0073 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4926 YYYY= -10.4924 ZZZZ= -99.0412 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802182687387D+01 E-N=-5.597586771234D+02 KE= 1.875137789692D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:43:03 2020, MaxMem= 134217728 cpu: 1.0 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:43:04 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:43:04 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 3.6 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole =-3.23982445D-03-1.26555893D-14-1.06703882D-12 + Polarizability= 7.60682094D+00-4.31798415D-13 7.60666443D+00 + 4.57052665D-13 2.10199909D-15 2.14419443D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000906486 0.000000000 0.000000000 + 2 8 -0.000453243 0.000000000 0.000003216 + 3 8 -0.000453243 0.000000000 -0.000003216 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000906486 RMS 0.000370075 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141715D+00 + 2 0.000000D+00 0.141704D+00 + 3 0.000000D+00 0.000000D+00 0.193627D+01 + 4 -0.708576D-01 0.000000D+00 0.260208D-02 0.354326D-01 + 5 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 6 0.212681D-02 0.000000D+00 -0.968135D+00 -0.236445D-02 0.000000D+00 + 7 -0.708576D-01 0.000000D+00 -0.260208D-02 0.354250D-01 0.000000D+00 + 8 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 + 9 -0.212681D-02 0.000000D+00 -0.968135D+00 -0.237635D-03 0.000000D+00 + 6 7 8 9 + 6 0.104579D+01 + 7 0.237635D-03 0.354326D-01 + 8 0.000000D+00 0.000000D+00 0.354260D-01 + 9 -0.776595D-01 0.236445D-02 0.000000D+00 0.104579D+01 + Leave Link 716 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 2 IStep= 2. + Leave Link 106 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 57.9342670823 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 1.2 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:43:07 2020, MaxMem= 134217728 cpu: 1.7 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598449893485 + DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598449893485 IErMin= 1 ErrMin= 2.71D-04 + ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.31D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.123 Goal= None Shift= 0.000 + RMSDP=7.42D-05 MaxDP=5.90D-04 OVMax= 9.91D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598453892828 Delta-E= -0.000003999343 Rises=F Damp=F + DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598453892828 IErMin= 2 ErrMin= 1.39D-04 + ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 4.31D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 + Coeff-Com: 0.283D+00 0.717D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.283D+00 0.717D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=2.26D-04 DE=-4.00D-06 OVMax= 2.40D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598454525313 Delta-E= -0.000000632485 Rises=F Damp=F + DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -188.598454525313 IErMin= 3 ErrMin= 8.08D-05 + ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 9.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D-01 0.315D+00 0.646D+00 + Coeff: 0.391D-01 0.315D+00 0.646D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=8.21D-06 MaxDP=8.98D-05 DE=-6.32D-07 OVMax= 1.53D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598454616348 Delta-E= -0.000000091035 Rises=F Damp=F + DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598454616348 IErMin= 4 ErrMin= 4.36D-05 + ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-01 0.103D+00 0.413D+00 0.495D+00 + Coeff: -0.115D-01 0.103D+00 0.413D+00 0.495D+00 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=5.60D-05 DE=-9.10D-08 OVMax= 7.87D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598454669587 Delta-E= -0.000000053239 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598454669587 IErMin= 5 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.591D-04-0.765D-02-0.262D-01 0.140D-01 0.102D+01 + Coeff: -0.591D-04-0.765D-02-0.262D-01 0.140D-01 0.102D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=2.39D-06 DE=-5.32D-08 OVMax= 3.81D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598454669693 Delta-E= -0.000000000105 Rises=F Damp=F + DIIS: error= 4.51D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598454669693 IErMin= 6 ErrMin= 4.51D-08 + ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 1.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-04-0.711D-04-0.508D-03-0.172D-02-0.401D-01 0.104D+01 + Coeff: 0.337D-04-0.711D-04-0.508D-03-0.172D-02-0.401D-01 0.104D+01 + Gap= 0.399 Goal= None Shift= 0.000 + RMSDP=6.21D-09 MaxDP=7.57D-08 DE=-1.05D-10 OVMax= 1.22D-07 + + SCF Done: E(RB3LYP) = -188.598454670 A.U. after 6 cycles + NFock= 6 Conv=0.62D-08 -V/T= 2.0059 + KE= 1.874981489982D+02 PE=-5.595721001025D+02 EE= 1.255412293523D+02 + Leave Link 502 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 7.9 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 1.6 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:43:12 2020, MaxMem= 134217728 cpu: 4.0 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.60D+01 3.02D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.47D+00 1.44D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.71D-02 7.23D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.32D-04 5.56D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 2.31D-07 1.53D-04. + 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.41D-10 7.82D-06. + 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 6.64D-12 1.32D-06. + 1 vectors produced by pass 7 Test12= 2.84D-15 8.33D-09 XBig12= 1.06D-14 4.63D-08. + InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 + Solved reduced A of dimension 55 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.25 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:43:17 2020, MaxMem= 134217728 cpu: 16.5 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22413 -19.22412 -10.38111 -1.15902 -1.11845 + Alpha occ. eigenvalues -- -0.56164 -0.51658 -0.51150 -0.51150 -0.36752 + Alpha occ. eigenvalues -- -0.36752 + Alpha virt. eigenvalues -- 0.03179 0.03179 0.08064 0.34263 0.41466 + Alpha virt. eigenvalues -- 0.41466 0.53910 0.74239 0.83023 0.86809 + Alpha virt. eigenvalues -- 0.86809 1.03949 1.03949 1.07293 1.08678 + Alpha virt. eigenvalues -- 1.08678 1.29241 1.29241 1.58801 2.03224 + Alpha virt. eigenvalues -- 2.52084 2.52084 2.64674 2.64674 2.69596 + Alpha virt. eigenvalues -- 2.73442 2.73442 3.36601 3.46707 3.46707 + Alpha virt. eigenvalues -- 3.49650 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.206232 0.752012 0.752012 + 2 O 0.752012 7.419673 -0.026813 + 3 O 0.752012 -0.026813 7.419673 + Mulliken charges: + 1 + 1 C 0.289744 + 2 O -0.144872 + 3 O -0.144872 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.289744 + 2 O -0.144872 + 3 O -0.144872 + APT charges: + 1 + 1 C 1.092696 + 2 O -0.546348 + 3 O -0.546348 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.092696 + 2 O -0.546348 + 3 O -0.546348 + Electronic spatial extent (au): = 113.4946 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4536 YY= -14.4536 ZZ= -18.6954 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4139 YY= 1.4139 ZZ= -2.8279 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5060 YYYY= -10.5060 ZZZZ= -99.3026 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.5020 XXZZ= -17.7971 YYZZ= -17.7971 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.793426708233D+01 E-N=-5.595720997145D+02 KE= 1.874981489982D+02 + Exact polarizability: 7.617 0.000 7.617 0.000 0.000 21.511 + Approx polarizability: 9.674 0.000 9.674 0.000 0.000 46.065 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 1.0 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 2.8 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.41100164D-14-7.45315559D-14 1.14144753D-15 + Polarizability= 7.61654736D+00 1.92221836D-14 7.61654736D+00 + 3.05282710D-14 3.54112404D-15 2.15114428D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 0.000000000 + 2 8 0.000000000 0.000000000 0.003727070 + 3 8 0.000000000 0.000000000 -0.003727070 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003727070 RMS 0.001756958 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.143900D+00 + 2 0.000000D+00 0.143900D+00 + 3 0.000000D+00 0.000000D+00 0.191087D+01 + 4 -0.719499D-01 0.000000D+00 0.000000D+00 0.368177D-01 + 5 0.000000D+00 -0.719499D-01 0.000000D+00 0.000000D+00 0.368177D-01 + 6 0.000000D+00 0.000000D+00 -0.955436D+00 0.000000D+00 0.000000D+00 + 7 -0.719499D-01 0.000000D+00 0.000000D+00 0.351321D-01 0.000000D+00 + 8 0.000000D+00 -0.719499D-01 0.000000D+00 0.000000D+00 0.351321D-01 + 9 0.000000D+00 0.000000D+00 -0.955436D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 + 6 0.103256D+01 + 7 0.000000D+00 0.368177D-01 + 8 0.000000D+00 0.000000D+00 0.368177D-01 + 9 -0.771283D-01 0.000000D+00 0.000000D+00 0.103256D+01 + Leave Link 716 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 0.0 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 3 IStep= 1. + Leave Link 106 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.1100187548 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 1.3 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:43:21 2020, MaxMem= 134217728 cpu: 2.0 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598435402238 + DIIS: error= 5.47D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598435402238 IErMin= 1 ErrMin= 5.47D-04 + ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=1.49D-04 MaxDP=1.18D-03 OVMax= 1.98D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598451411368 Delta-E= -0.000016009130 Rises=F Damp=F + DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598451411368 IErMin= 2 ErrMin= 3.36D-04 + ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 1.73D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 + Coeff-Com: 0.283D+00 0.717D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.282D+00 0.718D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=4.34D-05 MaxDP=4.48D-04 DE=-1.60D-05 OVMax= 4.75D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598453962047 Delta-E= -0.000002550679 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -188.598453962047 IErMin= 3 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 3.99D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: 0.377D-01 0.311D+00 0.652D+00 + Coeff-En: 0.000D+00 0.140D-01 0.986D+00 + Coeff: 0.376D-01 0.310D+00 0.652D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.78D-04 DE=-2.55D-06 OVMax= 2.99D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598454311224 Delta-E= -0.000000349177 Rises=F Damp=F + DIIS: error= 7.16D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598454311224 IErMin= 4 ErrMin= 7.16D-05 + ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 8.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-01 0.103D+00 0.416D+00 0.492D+00 + Coeff: -0.114D-01 0.103D+00 0.416D+00 0.492D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=7.14D-06 MaxDP=1.10D-04 DE=-3.49D-07 OVMax= 1.55D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598454518270 Delta-E= -0.000000207046 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598454518270 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-04-0.761D-02-0.259D-01 0.150D-01 0.102D+01 + Coeff: -0.680D-04-0.761D-02-0.259D-01 0.150D-01 0.102D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=3.98D-07 MaxDP=4.75D-06 DE=-2.07D-07 OVMax= 7.52D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598454518685 Delta-E= -0.000000000415 Rises=F Damp=F + DIIS: error= 8.74D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598454518685 IErMin= 6 ErrMin= 8.74D-08 + ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.14D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-04-0.934D-04-0.612D-03-0.171D-02-0.363D-01 0.104D+01 + Coeff: 0.339D-04-0.934D-04-0.612D-03-0.171D-02-0.363D-01 0.104D+01 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.22D-08 MaxDP=1.48D-07 DE=-4.15D-10 OVMax= 2.40D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -188.598454518685 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -188.598454518685 IErMin= 7 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-15 BMatP= 1.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-05 0.190D-04 0.324D-04-0.589D-04-0.665D-02 0.648D-01 + Coeff-Com: 0.942D+00 + Coeff: 0.218D-05 0.190D-04 0.324D-04-0.589D-04-0.665D-02 0.648D-01 + Coeff: 0.942D+00 + Gap= 0.402 Goal= None Shift= 0.000 + RMSDP=1.24D-09 MaxDP=2.03D-08 DE=-2.27D-13 OVMax= 1.85D-08 + + SCF Done: E(RB3LYP) = -188.598454519 A.U. after 7 cycles + NFock= 7 Conv=0.12D-08 -V/T= 2.0057 + KE= 1.875296121247D+02 PE=-5.599466328901D+02 EE= 1.257085474918D+02 + Leave Link 502 at Mon Jun 22 15:43:23 2020, MaxMem= 134217728 cpu: 6.5 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 2.3 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:43:26 2020, MaxMem= 134217728 cpu: 3.6 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.55D+01 3.39D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.25D+00 1.42D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.61D-02 7.12D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.29D-04 5.49D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 2.22D-07 1.49D-04. + 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 6.19D-10 1.05D-05. + 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 1.07D-11 1.68D-06. + 1 vectors produced by pass 7 Test12= 2.84D-15 8.33D-09 XBig12= 1.04D-14 4.53D-08. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 55 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.19 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:43:32 2020, MaxMem= 134217728 cpu: 18.4 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22331 -19.22331 -10.37990 -1.16060 -1.12004 + Alpha occ. eigenvalues -- -0.56099 -0.51668 -0.51269 -0.51269 -0.36759 + Alpha occ. eigenvalues -- -0.36759 + Alpha virt. eigenvalues -- 0.03429 0.03429 0.08237 0.34273 0.41421 + Alpha virt. eigenvalues -- 0.41421 0.54153 0.74546 0.83068 0.86741 + Alpha virt. eigenvalues -- 0.86741 1.03919 1.03919 1.08009 1.08778 + Alpha virt. eigenvalues -- 1.08778 1.29649 1.29649 1.58974 2.03145 + Alpha virt. eigenvalues -- 2.52059 2.52059 2.64868 2.64868 2.70968 + Alpha virt. eigenvalues -- 2.73846 2.73846 3.36723 3.47415 3.47415 + Alpha virt. eigenvalues -- 3.50424 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.200967 0.755844 0.755844 + 2 O 0.755844 7.414625 -0.026798 + 3 O 0.755844 -0.026798 7.414625 + Mulliken charges: + 1 + 1 C 0.287344 + 2 O -0.143672 + 3 O -0.143672 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.287344 + 2 O -0.143672 + 3 O -0.143672 + APT charges: + 1 + 1 C 1.098427 + 2 O -0.549214 + 3 O -0.549214 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.098427 + 2 O -0.549214 + 3 O -0.549214 + Electronic spatial extent (au): = 112.9871 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4365 YY= -14.4365 ZZ= -18.6816 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4151 YY= 1.4151 ZZ= -2.8301 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4787 YYYY= -10.4787 ZZZZ= -98.7798 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4929 XXZZ= -17.7007 YYZZ= -17.7007 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.811001875480D+01 E-N=-5.599466328943D+02 KE= 1.875296121247D+02 + Exact polarizability: 7.597 0.000 7.597 0.000 0.000 21.372 + Approx polarizability: 9.647 0.000 9.647 0.000 0.000 45.522 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:43:32 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:43:33 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:43:33 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 3.1 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.64026974D-14 4.39345173D-14-2.21823948D-12 + Polarizability= 7.59667615D+00 2.28807594D-15 7.59667615D+00 + 2.88808800D-14-5.47239095D-13 2.13723574D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 0.000000000 + 2 8 0.000000000 0.000000000 -0.003780554 + 3 8 0.000000000 0.000000000 0.003780554 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003780554 RMS 0.001782170 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.139456D+00 + 2 0.000000D+00 0.139456D+00 + 3 0.000000D+00 0.000000D+00 0.196211D+01 + 4 -0.697280D-01 0.000000D+00 0.000000D+00 0.340051D-01 + 5 0.000000D+00 -0.697280D-01 0.000000D+00 0.000000D+00 0.340051D-01 + 6 0.000000D+00 0.000000D+00 -0.981054D+00 0.000000D+00 0.000000D+00 + 7 -0.697280D-01 0.000000D+00 0.000000D+00 0.357229D-01 0.000000D+00 + 8 0.000000D+00 -0.697280D-01 0.000000D+00 0.000000D+00 0.357229D-01 + 9 0.000000D+00 0.000000D+00 -0.981054D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 + 6 0.105924D+01 + 7 0.000000D+00 0.340051D-01 + 8 0.000000D+00 0.000000D+00 0.340051D-01 + 9 -0.781890D-01 0.000000D+00 0.000000D+00 0.105924D+01 + Leave Link 716 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 3 IStep= 2. + Leave Link 106 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.5 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0223757436 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:43:35 2020, MaxMem= 134217728 cpu: 1.2 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:43:35 2020, MaxMem= 134217728 cpu: 0.4 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:43:36 2020, MaxMem= 134217728 cpu: 2.8 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598403968229 + DIIS: error= 6.93D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598403968229 IErMin= 1 ErrMin= 6.93D-04 + ErrMax= 6.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=1.48D-03 OVMax= 2.38D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598419484017 Delta-E= -0.000015515788 Rises=F Damp=F + DIIS: error= 4.71D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598419484017 IErMin= 2 ErrMin= 4.71D-04 + ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.88D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 + Coeff-Com: 0.418D+00 0.582D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.416D+00 0.584D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=8.70D-05 MaxDP=1.06D-03 DE=-1.55D-05 OVMax= 1.97D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598417988135 Delta-E= 0.000001495882 Rises=F Damp=F + DIIS: error= 5.17D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -188.598419484017 IErMin= 2 ErrMin= 4.71D-04 + ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.13D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 + Coeff-Com: 0.558D-01 0.498D+00 0.446D+00 + Coeff-En: 0.000D+00 0.531D+00 0.469D+00 + Coeff: 0.555D-01 0.498D+00 0.447D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.35D-05 MaxDP=5.46D-04 DE= 1.50D-06 OVMax= 1.15D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598427462543 Delta-E= -0.000009474408 Rises=F Damp=F + DIIS: error= 4.94D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598427462543 IErMin= 4 ErrMin= 4.94D-05 + ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 1.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-02 0.553D-01 0.108D+00 0.846D+00 + Coeff: -0.967D-02 0.553D-01 0.108D+00 0.846D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.14D-06 MaxDP=3.64D-05 DE=-9.47D-06 OVMax= 8.89D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598427514327 Delta-E= -0.000000051783 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598427514327 IErMin= 5 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 5.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.896D-03-0.560D-02 0.444D-05 0.345D-01 0.972D+00 + Coeff: -0.896D-03-0.560D-02 0.444D-05 0.345D-01 0.972D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.67D-07 MaxDP=4.65D-06 DE=-5.18D-08 OVMax= 9.18D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598427514492 Delta-E= -0.000000000166 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598427514492 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 1.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-03-0.239D-02-0.229D-02 0.474D-02 0.354D+00 0.646D+00 + Coeff: -0.213D-03-0.239D-02-0.229D-02 0.474D-02 0.354D+00 0.646D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.69D-06 DE=-1.66D-10 OVMax= 1.95D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -188.598427514542 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -188.598427514542 IErMin= 7 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 7.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.461D-04-0.397D-03-0.188D-02-0.379D-02 0.367D-01 0.435D+00 + Coeff-Com: 0.534D+00 + Coeff: 0.461D-04-0.397D-03-0.188D-02-0.379D-02 0.367D-01 0.435D+00 + Coeff: 0.534D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.84D-08 MaxDP=7.46D-07 DE=-4.97D-11 OVMax= 9.04D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -188.598427514556 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 2.66D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -188.598427514556 IErMin= 8 ErrMin= 2.66D-08 + ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-14 BMatP= 1.87D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-04-0.340D-04-0.319D-03-0.886D-03 0.641D-03 0.635D-01 + Coeff-Com: 0.999D-01 0.837D+00 + Coeff: 0.124D-04-0.340D-04-0.319D-03-0.886D-03 0.641D-03 0.635D-01 + Coeff: 0.999D-01 0.837D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=4.10D-09 MaxDP=4.86D-08 DE=-1.41D-11 OVMax= 5.81D-08 + + SCF Done: E(RB3LYP) = -188.598427515 A.U. after 8 cycles + NFock= 8 Conv=0.41D-08 -V/T= 2.0058 + KE= 1.875140479849D+02 PE=-5.597599047526D+02 EE= 1.256250535096D+02 + Leave Link 502 at Mon Jun 22 15:43:39 2020, MaxMem= 134217728 cpu: 9.8 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:43:39 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:43:40 2020, MaxMem= 134217728 cpu: 2.3 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:43:40 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:43:42 2020, MaxMem= 134217728 cpu: 4.0 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 2.61D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.69D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.16D-04 4.94D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.64D-07 1.42D-04. + 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 7.29D-10 9.35D-06. + 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 4.22D-13 3.07D-07. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 54 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:43:47 2020, MaxMem= 134217728 cpu: 15.1 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22448 -19.22295 -10.38050 -1.15998 -1.11907 + Alpha occ. eigenvalues -- -0.56133 -0.51661 -0.51212 -0.51212 -0.36753 + Alpha occ. eigenvalues -- -0.36753 + Alpha virt. eigenvalues -- 0.03305 0.03305 0.08150 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54025 0.74402 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07653 1.08727 + Alpha virt. eigenvalues -- 1.08727 1.29446 1.29446 1.58887 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64771 2.64771 2.70286 + Alpha virt. eigenvalues -- 2.73643 2.73643 3.36657 3.47061 3.47061 + Alpha virt. eigenvalues -- 3.50045 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203628 0.756440 0.751407 + 2 O 0.756440 7.410686 -0.026805 + 3 O 0.751407 -0.026805 7.423603 + Mulliken charges: + 1 + 1 C 0.288525 + 2 O -0.140320 + 3 O -0.148205 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288525 + 2 O -0.140320 + 3 O -0.148205 + APT charges: + 1 + 1 C 1.095538 + 2 O -0.548040 + 3 O -0.547497 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095538 + 2 O -0.548040 + 3 O -0.547497 + Electronic spatial extent (au): = 113.2408 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0370 Tot= 0.0370 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4450 YY= -14.4450 ZZ= -18.6884 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8289 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0592 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.0224 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0224 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4923 YYYY= -10.4923 ZZZZ= -99.0407 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4974 XXZZ= -17.7488 YYZZ= -17.7488 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802237574357D+01 E-N=-5.597599033934D+02 KE= 1.875140479849D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.791 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:43:47 2020, MaxMem= 134217728 cpu: 1.0 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:43:48 2020, MaxMem= 134217728 cpu: 0.9 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:43:48 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 3.2 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.18066171D-14-2.43336784D-14-1.45451607D-02 + Polarizability= 7.60659750D+00 1.97873410D-15 7.60659750D+00 + 4.22592472D-13-5.60297758D-13 2.14416232D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 0.012387948 + 2 8 0.000000000 0.000000000 -0.006275961 + 3 8 0.000000000 0.000000000 -0.006111987 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012387948 RMS 0.005057506 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141609D+00 + 2 0.000000D+00 0.141609D+00 + 3 0.000000D+00 0.000000D+00 0.193681D+01 + 4 -0.682020D-01 0.000000D+00 0.000000D+00 0.327766D-01 + 5 0.000000D+00 -0.682020D-01 0.000000D+00 0.000000D+00 0.327766D-01 + 6 0.000000D+00 0.000000D+00 -0.992933D+00 0.000000D+00 0.000000D+00 + 7 -0.734071D-01 0.000000D+00 0.000000D+00 0.354254D-01 0.000000D+00 + 8 0.000000D+00 -0.734071D-01 0.000000D+00 0.000000D+00 0.354254D-01 + 9 0.000000D+00 0.000000D+00 -0.943882D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 + 6 0.107059D+01 + 7 0.000000D+00 0.379817D-01 + 8 0.000000D+00 0.000000D+00 0.379817D-01 + 9 -0.776617D-01 0.000000D+00 0.000000D+00 0.102154D+01 + Leave Link 716 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 4 IStep= 1. + Leave Link 106 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.6 + (Enter /cluster/apps/gaussian/g09/l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 66 were deleted. + 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.0223757436 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.2 + (Enter /cluster/apps/gaussian/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + GSVD: received Info= 1 from GESDD. + NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 + NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. + Leave Link 302 at Mon Jun 22 15:43:50 2020, MaxMem= 134217728 cpu: 1.2 + (Enter /cluster/apps/gaussian/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Jun 22 15:43:50 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l401.exe) + Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" + B after Tr= 0.000000 0.000000 -0.000001 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Leave Link 401 at Mon Jun 22 15:43:51 2020, MaxMem= 134217728 cpu: 1.8 + (Enter /cluster/apps/gaussian/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + Keep R1 ints in memory in canonical form, NReq=1300565. + IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 + LenX= 133784402 LenY= 133781936 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -188.598333329796 + DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -188.598333329796 IErMin= 1 ErrMin= 1.39D-03 + ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.120 Goal= None Shift= 0.000 + GapD= 1.120 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.82D-04 MaxDP=2.97D-03 OVMax= 4.76D-03 + + Cycle 2 Pass 1 IDiag 1: + E= -188.598395391797 Delta-E= -0.000062062001 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -188.598395391797 IErMin= 2 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 7.53D-05 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: 0.418D+00 0.582D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.413D+00 0.587D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.75D-04 MaxDP=2.14D-03 DE=-6.21D-05 OVMax= 3.95D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -188.598388654966 Delta-E= 0.000006736831 Rises=F Damp=F + DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -188.598395391797 IErMin= 3 ErrMin= 1.15D-03 + ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 4.52D-05 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 + Coeff-Com: 0.558D-01 0.500D+00 0.444D+00 + Coeff-En: 0.000D+00 0.534D+00 0.466D+00 + Coeff: 0.552D-01 0.500D+00 0.444D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=1.10D-03 DE= 6.74D-06 OVMax= 2.32D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -188.598427308626 Delta-E= -0.000038653660 Rises=F Damp=F + DIIS: error= 9.62D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -188.598427308626 IErMin= 4 ErrMin= 9.62D-05 + ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 4.52D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.967D-02 0.562D-01 0.107D+00 0.846D+00 + Coeff: -0.967D-02 0.562D-01 0.107D+00 0.846D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=8.24D-06 MaxDP=7.04D-05 DE=-3.87D-05 OVMax= 1.77D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -188.598427513636 Delta-E= -0.000000205010 Rises=F Damp=F + DIIS: error= 5.62D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -188.598427513636 IErMin= 5 ErrMin= 5.62D-06 + ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 2.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.894D-03-0.559D-02-0.231D-04 0.343D-01 0.972D+00 + Coeff: -0.894D-03-0.559D-02-0.231D-04 0.343D-01 0.972D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=9.37D-07 MaxDP=8.96D-06 DE=-2.05D-07 OVMax= 1.84D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -188.598427514289 Delta-E= -0.000000000653 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -188.598427514289 IErMin= 6 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-03-0.252D-02-0.223D-02 0.561D-02 0.375D+00 0.624D+00 + Coeff: -0.233D-03-0.252D-02-0.223D-02 0.561D-02 0.375D+00 0.624D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=3.22D-06 DE=-6.53D-10 OVMax= 4.23D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -188.598427514495 Delta-E= -0.000000000206 Rises=F Damp=F + DIIS: error= 9.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -188.598427514495 IErMin= 7 ErrMin= 9.67D-07 + ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-11 BMatP= 3.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.482D-04-0.392D-03-0.188D-02-0.385D-02 0.344D-01 0.423D+00 + Coeff-Com: 0.549D+00 + Coeff: 0.482D-04-0.392D-03-0.188D-02-0.385D-02 0.344D-01 0.423D+00 + Coeff: 0.549D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=1.59D-06 DE=-2.06D-10 OVMax= 1.80D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -188.598427514556 Delta-E= -0.000000000061 Rises=F Damp=F + DIIS: error= 2.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -188.598427514556 IErMin= 8 ErrMin= 2.24D-08 + ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 7.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-05-0.281D-05-0.136D-03-0.516D-03-0.209D-02 0.232D-01 + Coeff-Com: 0.407D-01 0.939D+00 + Coeff: 0.731D-05-0.281D-05-0.136D-03-0.516D-03-0.209D-02 0.232D-01 + Coeff: 0.407D-01 0.939D+00 + Gap= 0.401 Goal= None Shift= 0.000 + RMSDP=5.18D-09 MaxDP=5.24D-08 DE=-6.05D-11 OVMax= 6.47D-08 + + SCF Done: E(RB3LYP) = -188.598427515 A.U. after 8 cycles + NFock= 8 Conv=0.52D-08 -V/T= 2.0058 + KE= 1.875140477624D+02 PE=-5.597599050699D+02 EE= 1.256250540494D+02 + Leave Link 502 at Mon Jun 22 15:43:54 2020, MaxMem= 134217728 cpu: 10.4 + (Enter /cluster/apps/gaussian/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 42 + NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 + NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 + Leave Link 801 at Mon Jun 22 15:43:54 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l1101.exe) + Using compressed storage, NAtomX= 3. + Will process 4 centers per pass. + Leave Link 1101 at Mon Jun 22 15:43:55 2020, MaxMem= 134217728 cpu: 2.2 + (Enter /cluster/apps/gaussian/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Jun 22 15:43:55 2020, MaxMem= 134217728 cpu: 0.3 + (Enter /cluster/apps/gaussian/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 3. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 134217600. + G2DrvN: will do 4 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Jun 22 15:43:57 2020, MaxMem= 134217728 cpu: 3.9 + (Enter /cluster/apps/gaussian/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 134217652 using IRadAn= 4. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=1274924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 2.76D+00. + AX will form 9 AO Fock derivatives at one time. + 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. + 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.69D-02 7.18D-02. + 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.16D-04 4.94D-03. + 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.64D-07 1.42D-04. + 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 7.29D-10 9.35D-06. + 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 4.22D-13 3.07D-07. + InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 + Solved reduced A of dimension 54 with 9 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 12.22 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Jun 22 15:44:01 2020, MaxMem= 134217728 cpu: 13.6 + (Enter /cluster/apps/gaussian/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.22448 -19.22295 -10.38050 -1.15998 -1.11907 + Alpha occ. eigenvalues -- -0.56133 -0.51661 -0.51212 -0.51212 -0.36753 + Alpha occ. eigenvalues -- -0.36753 + Alpha virt. eigenvalues -- 0.03305 0.03305 0.08150 0.34268 0.41443 + Alpha virt. eigenvalues -- 0.41443 0.54025 0.74402 0.83045 0.86775 + Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07653 1.08727 + Alpha virt. eigenvalues -- 1.08727 1.29446 1.29446 1.58887 2.03183 + Alpha virt. eigenvalues -- 2.52072 2.52072 2.64771 2.64771 2.70286 + Alpha virt. eigenvalues -- 2.73643 2.73643 3.36657 3.47061 3.47061 + Alpha virt. eigenvalues -- 3.50045 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.203628 0.751407 0.756440 + 2 O 0.751407 7.423603 -0.026805 + 3 O 0.756440 -0.026805 7.410686 + Mulliken charges: + 1 + 1 C 0.288525 + 2 O -0.148205 + 3 O -0.140320 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.288525 + 2 O -0.148205 + 3 O -0.140320 + APT charges: + 1 + 1 C 1.095538 + 2 O -0.547497 + 3 O -0.548040 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 1.095538 + 2 O -0.547497 + 3 O -0.548040 + Electronic spatial extent (au): = 113.2408 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0370 Tot= 0.0370 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.4450 YY= -14.4450 ZZ= -18.6884 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.4145 YY= 1.4145 ZZ= -2.8289 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0592 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0224 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0224 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4923 YYYY= -10.4923 ZZZZ= -99.0407 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.4974 XXZZ= -17.7488 YYZZ= -17.7488 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.802237574357D+01 E-N=-5.597599029112D+02 KE= 1.875140477624D+02 + Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 + Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.791 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 1.2 + (Enter /cluster/apps/gaussian/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 2.8 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.86916380D-14-2.79210895D-15 1.45451978D-02 + Polarizability= 7.60659759D+00-7.14592146D-15 7.60659759D+00 + -2.44859571D-13 2.72283474D-14 2.14416233D+01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 -0.012387936 + 2 8 0.000000000 0.000000000 0.006111998 + 3 8 0.000000000 0.000000000 0.006275939 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012387936 RMS 0.005057501 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.141609D+00 + 2 0.000000D+00 0.141609D+00 + 3 0.000000D+00 0.000000D+00 0.193681D+01 + 4 -0.734071D-01 0.000000D+00 0.000000D+00 0.379817D-01 + 5 0.000000D+00 -0.734071D-01 0.000000D+00 0.000000D+00 0.379817D-01 + 6 0.000000D+00 0.000000D+00 -0.943882D+00 0.000000D+00 0.000000D+00 + 7 -0.682019D-01 0.000000D+00 0.000000D+00 0.354254D-01 0.000000D+00 + 8 0.000000D+00 -0.682019D-01 0.000000D+00 0.000000D+00 0.354254D-01 + 9 0.000000D+00 0.000000D+00 -0.992933D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 + 6 0.102154D+01 + 7 0.000000D+00 0.327766D-01 + 8 0.000000D+00 0.000000D+00 0.327766D-01 + 9 -0.776617D-01 0.000000D+00 0.000000D+00 0.107059D+01 + Leave Link 716 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 0.1 + (Enter /cluster/apps/gaussian/g09/l106.exe) + NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 + Re-enter D2Numr: Normal Mode= 4 IStep= 2. + Max difference between Dipole analytic and numerical normal mode 1st derivatives: + I= 3 ID= 4 Difference= 5.4386906947D-06 + Max difference between Dipole analytic and numerical normal mode 2nd derivatives: + I= 3 ID= 4 Difference= 1.0311179508D-04 + Final third derivatives: + 1 2 3 4 + 1 0.000000D+00 0.000000D+00 0.117578D+00 0.000000D+00 + 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 3 0.000000D+00 0.000000D+00 0.117578D+00 0.000000D+00 + 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 0.000000D+00 0.000000D+00 -0.135564D+01 0.000000D+00 + 7 0.000000D+00 0.000000D+00 -0.587891D-01 0.137722D+00 + 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 9 0.000000D+00 -0.137696D+00 0.000000D+00 0.000000D+00 + 10 0.000000D+00 0.000000D+00 0.744200D-01 -0.137722D+00 + 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 12 0.000000D+00 0.000000D+00 -0.587891D-01 0.137722D+00 + 13 -0.137696D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.744200D-01 -0.137722D+00 + 16 0.000000D+00 -0.112546D+00 0.000000D+00 0.000000D+00 + 17 -0.112546D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 18 0.000000D+00 0.000000D+00 0.677820D+00 -0.129784D+01 + 19 0.000000D+00 0.125121D+00 0.000000D+00 0.000000D+00 + 20 0.125121D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 21 0.000000D+00 0.000000D+00 -0.705885D+00 0.129784D+01 + 22 0.000000D+00 0.000000D+00 -0.587891D-01 -0.137723D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.137696D+00 0.000000D+00 0.000000D+00 + 25 0.000000D+00 0.000000D+00 -0.156309D-01 0.000000D+00 + 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 27 0.000000D+00 -0.125751D-01 0.000000D+00 0.000000D+00 + 28 0.000000D+00 0.000000D+00 0.744200D-01 0.137723D+00 + 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 30 0.000000D+00 0.000000D+00 -0.587891D-01 -0.137723D+00 + 31 0.137696D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 33 0.000000D+00 0.000000D+00 -0.156309D-01 0.000000D+00 + 34 -0.125751D-01 0.000000D+00 0.000000D+00 0.000000D+00 + 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 36 0.000000D+00 0.000000D+00 0.744200D-01 0.137723D+00 + 37 0.000000D+00 0.112546D+00 0.000000D+00 0.000000D+00 + 38 0.112546D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 39 0.000000D+00 0.000000D+00 0.677820D+00 0.129784D+01 + 40 0.000000D+00 0.125751D-01 0.000000D+00 0.000000D+00 + 41 0.125751D-01 0.000000D+00 0.000000D+00 0.000000D+00 + 42 0.000000D+00 0.000000D+00 0.280654D-01 0.000000D+00 + 43 0.000000D+00 -0.125121D+00 0.000000D+00 0.000000D+00 + 44 -0.125121D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 45 0.000000D+00 0.000000D+00 -0.705885D+00 -0.129784D+01 + Diagonal nuclear 4th derivatives (NAt3,NDervN): + 1 2 3 4 + 1 0.310189D-01 0.933992D-01 -0.116155D+00 -0.501230D+00 + 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 3 0.933992D-01 0.310189D-01 -0.116155D+00 -0.501230D+00 + 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 -0.500998D+00 -0.500998D+00 0.729715D+00 0.254947D+01 + 7 -0.155095D-01 -0.466996D-01 0.580777D-01 0.250611D+00 + 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 9 0.000000D+00 -0.158772D-05 0.000000D+00 0.000000D+00 + 10 0.163331D-01 0.530322D-01 -0.656839D-01 -0.246184D+00 + 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 12 -0.466996D-01 -0.155095D-01 0.580777D-01 0.250611D+00 + 13 -0.158646D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.530322D-01 0.163331D-01 -0.656839D-01 -0.246184D+00 + 16 0.000000D+00 -0.467625D-05 0.000000D+00 0.000000D+00 + 17 -0.467657D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 18 0.250499D+00 0.250499D+00 -0.364858D+00 -0.127475D+01 + 19 0.000000D+00 0.313196D-05 0.000000D+00 0.000000D+00 + 20 0.313219D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 21 -0.231770D+00 -0.231770D+00 0.378794D+00 0.130598D+01 + 22 -0.155095D-01 -0.466996D-01 0.580777D-01 0.250620D+00 + 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 24 0.000000D+00 0.158793D-05 0.000000D+00 0.000000D+00 + 25 -0.823703D-03 -0.633263D-02 0.760616D-02 -0.442672D-02 + 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 27 0.000000D+00 0.154421D-05 0.000000D+00 0.000000D+00 + 28 0.163331D-01 0.530322D-01 -0.656839D-01 -0.246193D+00 + 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 30 -0.466996D-01 -0.155095D-01 0.580777D-01 0.250620D+00 + 31 0.158686D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 33 -0.633263D-02 -0.823704D-03 0.760616D-02 -0.442672D-02 + 34 0.154436D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 36 0.530322D-01 0.163332D-01 -0.656839D-01 -0.246193D+00 + 37 0.000000D+00 0.467641D-05 0.000000D+00 0.000000D+00 + 38 0.467668D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 39 0.250499D+00 0.250499D+00 -0.364858D+00 -0.127472D+01 + 40 0.000000D+00 -0.154422D-05 0.000000D+00 0.000000D+00 + 41 -0.154579D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 42 -0.187291D-01 -0.187291D-01 -0.139360D-01 -0.312314D-01 + 43 0.000000D+00 -0.313207D-05 0.000000D+00 0.000000D+00 + 44 -0.313091D-05 0.000000D+00 0.000000D+00 0.000000D+00 + 45 -0.231770D+00 -0.231770D+00 0.378794D+00 0.130595D+01 + Numerical forces: + 1 + 1 0.000000D+00 + 2 0.000000D+00 + 3 -0.399549D-05 + 4 0.000000D+00 + FinFTb: IFil= 1 IFilD= 777 LTop= 1 LFil= 485 LTop1= 0 IMask= 1 + FinFTb: IFil= 2 IFilD= 782 LTop= 1 LFil= 121 LTop1= 0 IMask= 1 + Leave Link 106 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l716.exe) + Dipole = 2.15263210D-16-1.16600984D-16 6.66133815D-16 + Polarizability= 7.60662689D+00-3.99680289D-15 7.60662689D+00 + -4.66293670D-15-1.11022302D-14 2.14418365D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -2.2429 -2.2429 0.0016 0.0021 0.0021 655.0381 + Low frequencies --- 655.0381 1362.3802 2421.4575 + Diagonal vibrational polarizability: + 1.7972359 1.7972359 2.6508017 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + PIU PIU SGG + Frequencies -- 655.0381 655.0381 1362.3802 + Red. masses -- 12.8774 12.8774 15.9949 + Frc consts -- 3.2554 3.2554 17.4916 + IR Inten -- 28.6553 28.6553 0.0000 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.88 0.00 0.88 0.09 0.00 0.00 0.00 0.00 + 2 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 0.71 + 3 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 -0.71 + 4 + SGU + Frequencies -- 2421.4575 + Red. masses -- 12.8774 + Frc consts -- 44.4868 + IR Inten -- 577.5610 + Atom AN X Y Z + 1 6 0.00 0.00 0.88 + 2 8 0.00 0.00 -0.33 + 3 8 0.00 0.00 -0.33 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 8 and mass 15.99491 + Molecular mass: 43.98983 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 0.00000 155.68484 155.68484 + X 0.00000 0.99817 -0.06050 + Y 0.00000 0.06050 0.99817 + Z 1.00000 0.00000 0.00000 + This molecule is a prolate symmetric top. + Rotational symmetry number 2. + Rotational temperature (Kelvin) 0.55634 + Rotational constant (GHZ): 11.592273 + Zero-point vibrational energy 30468.4 (Joules/Mol) + 7.28212 (Kcal/Mol) + Vibrational temperatures: 942.45 942.45 1960.16 3483.93 + (Kelvin) + + Zero-point correction= 0.011605 (Hartree/Particle) + Thermal correction to Energy= 0.014238 + Thermal correction to Enthalpy= 0.015182 + Thermal correction to Gibbs Free Energy= -0.009105 + Sum of electronic and zero-point Energies= -188.586862 + Sum of electronic and thermal Energies= -188.584229 + Sum of electronic and thermal Enthalpies= -188.583285 + Sum of electronic and thermal Free Energies= -188.607572 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 8.935 6.926 51.117 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 37.270 + Rotational 0.592 1.987 13.097 + Vibrational 7.453 1.958 0.749 + Q Log10(Q) Ln(Q) + Total Bot 0.154153D+05 4.187953 9.643118 + Total V=0 0.335563D+10 9.525774 21.933906 + Vib (Bot) 0.501655D-05 -5.299594 -12.202767 + Vib (V=0) 0.109201D+01 0.038227 0.088020 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.114679D+08 7.059484 16.255062 + Rotational 0.267956D+03 2.428064 5.590824 + + CO2 geometry optimization B3LYP/cc + -pVDZ + IR Spectrum + + 2 1 + 4 3 6 + 2 6 5 + 1 2 5 + + X X + X X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000000000 0.000000000 0.000000000 + 2 8 0.000002920 0.000001813 -0.000000988 + 3 8 -0.000002920 -0.000001813 0.000000988 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000002920 RMS 0.000001686 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.133814D+01 + 2 0.742759D+00 0.602806D+00 + 3 -0.405021D+00 -0.251439D+00 0.278807D+00 + 4 -0.669072D+00 -0.371379D+00 0.202511D+00 0.709034D+00 + 5 -0.371379D+00 -0.301403D+00 0.125720D+00 0.418181D+00 0.295032D+00 + 6 0.202511D+00 0.125720D+00 -0.139403D+00 -0.228031D+00 -0.141563D+00 + 7 -0.669072D+00 -0.371379D+00 0.202511D+00 -0.399623D-01 -0.468015D-01 + 8 -0.371379D+00 -0.301403D+00 0.125720D+00 -0.468015D-01 0.637157D-02 + 9 0.202511D+00 0.125720D+00 -0.139403D+00 0.255206D-01 0.158433D-01 + 6 7 8 9 + 6 0.112616D+00 + 7 0.255206D-01 0.709034D+00 + 8 0.158433D-01 0.418181D+00 0.295032D+00 + 9 0.267869D-01 -0.228031D+00 -0.141563D+00 0.112616D+00 + Leave Link 716 at Mon Jun 22 15:44:04 2020, MaxMem= 134217728 cpu: 1.1 + (Enter /cluster/apps/gaussian/g09/l717.exe) + + ********************************************************************** + + Second-order Perturbative Anharmonic Analysis + + ********************************************************************** + JULIEN 1 1 + COS = 0.91201017 SIN = -0.41016760 + At Ixyz VOld(i) VOld(j) VNew(i) VNew(j) + 1 1 -0.09170 0.10859 0.00000 0.07492 + 1 2 0.20390 -0.05878 0.22357 -0.09815 + 1 3 0.10304 0.21297 0.10304 0.21297 + 2 1 0.03440 -0.04073 0.00000 -0.02810 + 2 2 -0.07649 0.02205 -0.08387 0.03682 + 2 3 -0.03865 -0.07989 -0.03865 -0.07989 + 3 1 0.03440 -0.04073 0.00000 -0.02810 + 3 2 -0.07649 0.02205 -0.08387 0.03682 + 3 3 -0.03865 -0.07989 -0.03865 -0.07989 + + ================================================== + Analysis of the Rotor Symmetry + ================================================== + + Framework Group : D*H + Rotor Type : Linear Molecule + Representation : IIIr Representation, Ix < Iy < Iz + + For representation SGG + X Rotation + Y Rotation + 4 Vibrations with frequencies: + 2421.46 1362.38 655.04 655.04 + For representation SGU + Z Translation + No Vibration + For representation PIU (doubly degenerate) + X Translation + Y Translation + No Vibration + + Input/Output information + ------------------------ + Normal modes will be PRINTED in DESCENDING order (imag. freq. first) + and sorted by irreducible representation + The connection between this new numbering (A) and the one used before + (H) is reported in the present equivalency table: + ----+------+------+------+------+ + (H) | 1| 2| 3| 4| + (A) | 4| 3| 2| 1| + ----+------+------+------+------+ + + Normal modes will be READ in ASCENDING order (imag. freq. first) + + TIP: To use the same numbering as in the whole output, use the option + "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" + + TIP: To use the same numbering for reading and printing, use the option + "DataSrc=NMOrder=Print" in the "ReadAnharm section" + + Analysis of symmetry-allowed terms +---------------------------------- + + Possible Symmetry allowed + Coriolis couplings: 30 20 + Third derivatives : 20 20 + Fourth derivatives: total 35 35 + (ii|jj) 10 10 + (ii|jk) 24 24 + WARNING: Anharmonic treatment of linear tops is still experimental and + results should be considered with care. + + ================================================== + Definition of the Model System: Active Modes + ================================================== + + The 4 Active Modes are: + 1 2 3 4 + WARNING: Unreliable CUBIC force constant i= 3,j= 2,k= 4 + - Fjik and Fijk differ by 54.8% + WARNING: Unreliable CUBIC force constant i= 2,j= 4,k= 4 + - Fjik and Fijk differ by 152.1% + WARNING: Unreliable CUBIC force constant i= 2,j= 3,k= 4 + - Fjik and MEAN(Fijk,Fjik) differ by 95.9% + WARNING: Unreliable CUBIC force constant i= 2,j= 3,k= 3 + - Fjik and Fijk differ by 45.5% + WARNING: Unreliable CUBIC force constant i= 2,j= 1,k= 4 + - Fjik = -333.96006489 while Fijk is NULL + WARNING: Unreliable CUBIC force constant i= 2,j= 1,k= 3 + - Fjik = 186.73405918 while Fijk is NULL + WARNING: Unreliable CUBIC force constant i= 1,j= 2,k= 4 + - Fjik and MEAN(Fijk,Fjik) differ by 50.0% + WARNING: Unreliable CUBIC force constant i= 1,j= 2,k= 3 + - Fjik and MEAN(Fijk,Fjik) differ by 50.0% + + ================================================== + Calculation of Derivatives w.r.t. Normal Modes + ================================================== + + NOTE: The Magnetic dipole will not be treated due to missing data + NOTE: The Polarizability tensor will not be treated due to missing data + + ================================================== + Symm. Relations between Property/Energy derivativ. + ================================================== + Legend: + ------- + i : non-degenerate mode + s,t,u : degenerate modes. + 1,2 are appended to individuate modes with same degen. freq. + NOTE: 1,2 are replace by letters a,b in the actual test + F3 : cubic force constants + F4 : quartic force constants + NOTE: Values are non-null only if derivatives are wrt an even num. of + normal modes with U symmetry. G/U subscripts will be dropped here. + + Nonvanishing terms and symmetry relations + ----------------------------------------- + All terms non present in the table and function of at least 1 + degenerate mode are null. + The first 3 columns specify the irreducible representation for which + the rule(s) in 4th column are applicable. "*" specifies any + representation. + + s | | | RULE + * | | | F4(s1,s1,s1,s1)=F4(s2,s2,s2,s2)=3F4(s1,s1,s2,s2) + ---+----+----+------------------------------------------------------- + i | s | | RULE + * | * | | F3(i,s1,s1)=F3(i,s2,s2) + * | * | | F4(i,i,s1,s1)=F4(i,i,s2,s2) + ---+----+----+------------------------------------------------------- + s | t | | RULE + * | * | | F4(s1,s1,t1,t1)=F4(s2,s2,t2,t2) + * | * | | F4(s1,s1,t2,t2)=F4(s2,s2,t1,t1) + ---+----+----+------------------------------------------------------- + i | s | t | RULE + * | * | * | F3(i,s1,t1)=F3(i,s2,t2) + + Legend: + ------- + NumErr : Numerical error in magnitude. Values are expected to be equal. + NOTE: This test is only based on the symmetry of the molecule. + SymErr : Error in value/sign based on the symm. of the normal modes. + NOTE: This test requires the def. of irreducible representation. + + Analysis of symmetry relations in cubic force constants + ------------------------------------------------------- + + Total of NumErr found: 0 + Total of SymErr found: 0 + + Analysis of symmetry relations in quartic force constants + ------------------------------------------------------- + + Total of NumErr found: 0 + Total of SymErr found: 0 + + ================================================== + Coriolis Couplings + ================================================== + + Coriolis Couplings along the X axis + ----------------------------------- + 1 2 3 4 + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3 0.328311D+00 0.000000D+00 0.000000D+00 + 4 0.463185D+00 0.000000D+00 -0.952563D+00 0.000000D+00 + + Coriolis Couplings along the Y axis + ----------------------------------- + 1 2 3 4 + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3 -0.790481D+00 0.000000D+00 0.000000D+00 + 4 -0.341749D+00 0.000000D+00 -0.127384D+00 0.000000D+00 + + Coriolis Couplings along the Z axis + ----------------------------------- + 1 2 3 4 + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3 -0.479804D+00 0.000000D+00 0.000000D+00 + 4 0.741537D+00 0.000000D+00 0.276401D+00 0.000000D+00 + + 3 Coriolis couplings larger than .100D-02 along the X axis + 3 Coriolis couplings larger than .100D-02 along the Y axis + 3 Coriolis couplings larger than .100D-02 along the Z axis + + ================================================== + Printing Energy derivatives and Coriolis Couplings + ================================================== + WARNING: The old printing layout is only available for asymmetric tops. + + ........................................................ + : Reference Energy (a.u.): -0.188598D+03 : + : (cm-1): -0.859318D-03 : + :......................................................: + + ........................................................ + : CORIOLIS COUPLINGS : + :......................................................: + + Ax I J Zeta(I,J) + + x 3 1 0.32831 + x 4 1 0.46318 + x 4 3 -0.95256 + y 3 1 -0.79048 + y 4 1 -0.34175 + y 4 3 -0.12738 + z 3 1 -0.47980 + z 4 1 0.74154 + z 4 3 0.27640 + + 9 Coriolis Couplings larger than 0.100D-02 over 30 + + ........................................................ + : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Frequency [cm-1] : + : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : + : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : + :......................................................: + + I J FI(I,J) k(I,J) K(I,J) + + 1 1 2421.45747 3.45465 0.22189 + 2 2 1362.38023 1.09357 0.07024 + 3 3 655.03805 0.25280 0.01624 + 4 4 655.03805 0.25280 0.01624 + + 4 2nd derivatives larger than 0.371D-04 over 10 + + ........................................................ + : CUBIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Reduced values [cm-1] (default input) : + : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : + : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : + :......................................................: + + I J K FI(I,J,K) k(I,J,K) K(I,J,K) + + 2 1 1 -503.97404 -4.57058 -0.15535 + 2 2 2 -264.58053 -1.35003 -0.04589 + 3 2 1 124.49233 0.58722 0.01996 + 3 3 2 122.44242 0.30039 0.01021 + 4 2 1 -222.64533 -1.05020 -0.03570 + 4 3 2 48.52249 0.11904 0.00405 + 4 4 2 36.27602 0.08900 0.00302 + + 7 3rd derivatives larger than 0.371D-04 over 20 + + ........................................................ + : : + : QUARTIC FORCE CONSTANTS IN NORMAL MODES : + : : + : FI = Reduced values [cm-1] (default input) : + : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : + : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : + :......................................................: + + I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) + + 1 1 1 1 158.52142 16.24297 0.29215 + 2 2 1 1 80.63446 4.64857 0.08361 + 2 2 2 2 42.08700 1.36511 0.02455 + 3 1 1 1 -58.73725 -3.13030 -0.05630 + 3 2 2 1 -29.88105 -0.89596 -0.01612 + 3 3 1 1 -102.16068 -2.83172 -0.05093 + 3 3 2 2 -41.05157 -0.64020 -0.01151 + 3 3 3 1 42.66874 0.61514 0.01106 + 3 3 3 3 60.57826 0.45423 0.00817 + 4 1 1 1 105.04724 5.59831 0.10069 + 4 2 2 1 53.44005 1.60236 0.02882 + 4 3 1 1 -46.57577 -1.29100 -0.02322 + 4 3 2 2 -22.95319 -0.35796 -0.00644 + 4 3 3 1 -76.30989 -1.10013 -0.01979 + 4 3 3 3 32.48377 0.24357 0.00438 + 4 4 1 1 -73.53347 -2.03822 -0.03666 + 4 4 2 2 -26.94367 -0.42019 -0.00756 + 4 4 3 1 42.66874 0.61514 0.01106 + 4 4 3 3 -8.81635 -0.06611 -0.00119 + 4 4 4 1 -76.30990 -1.10013 -0.01979 + 4 4 4 3 31.08864 0.23311 0.00419 + 4 4 4 4 19.24618 0.14431 0.00260 + + 22 4th derivatives larger than 0.371D-04 over 35 + + ================================================== + Input to Restart Anharmonic Calculations + ================================================== + +***************** cut here for Dina input ***************** + DataSrc=(InDerAU,NMOrder=AscNoIrrep) + + 1 1 0.016238 + 2 2 0.016238 + 3 3 0.070241 + 4 4 0.221894 + 3 1 1 0.003025 + 3 2 1 0.004046 + 3 2 2 0.010210 + 3 3 3 -0.045886 + 4 3 1 -0.035696 + 4 3 2 0.019959 + 4 4 3 -0.155351 + 1 1 1 1 0.002596 + 2 2 1 1 -0.001189 + 2 2 2 1 0.004381 + 2 2 2 2 0.008170 + 3 3 1 1 -0.007558 + 3 3 2 1 -0.006438 + 3 3 2 2 -0.011515 + 3 3 3 3 0.024553 + 4 4 1 1 -0.036660 + 4 4 2 1 -0.023220 + 4 4 2 2 -0.050932 + 4 4 3 3 0.083611 + 4 4 4 1 0.100693 + 4 4 4 2 -0.056303 + 4 4 4 4 0.292152 + x 1 2 -0.952563 + x 1 4 0.463185 + x 2 4 0.328311 + y 1 2 -0.127384 + y 1 4 -0.341749 + y 2 4 -0.790481 + z 1 2 0.276401 + z 1 4 0.741537 + z 2 4 -0.479804 + +***************** cut here for Dina input ***************** + + ================================================== + Input for POLYMODE + ================================================== + + ***************** cut here for POLYMODE input ***************** + 4, 1, 4, 7, 22, 0, 9, 5, 0 +SCF-CI + Input generated by DiNa + 1, 1, 0.445384D-05 / + 2, 2, 0.445384D-05 / + 3, 3, 0.192663D-04 / + 4, 4, 0.608632D-04 / + 1, 1, 3, 0.194332D-07 / + 1, 2, 3, 0.519874D-07 / + 2, 2, 3, 0.655929D-07 / + 3, 3, 3, -.982637D-07 / + 1, 3, 4, -.458642D-06 / + 2, 3, 4, 0.256450D-06 / + 3, 4, 4, -.998029D-06 / + 1, 1, 1, 1, 0.325472D-10 / + 1, 1, 2, 2, -.894559D-10 / + 1, 2, 2, 2, 0.219733D-09 / + 2, 2, 2, 2, 0.102444D-09 / + 1, 1, 3, 3, -.568602D-09 / + 1, 2, 3, 3, -.968780D-09 / + 2, 2, 3, 3, -.866327D-09 / + 3, 3, 3, 3, 0.307879D-09 / + 1, 1, 4, 4, -.275813D-08 / + 1, 2, 4, 4, -.349398D-08 / + 2, 2, 4, 4, -.383190D-08 / + 3, 3, 4, 4, 0.629047D-08 / + 1, 4, 4, 4, 0.505044D-08 / + 2, 4, 4, 4, -.282396D-08 / + 4, 4, 4, 4, 0.366334D-08 / + -.259048D-10,0.283796D+06,0.283796D+06 / + 2, 5, 1, 0.952563D+00 / + 4, 5, 1, -.463185D+00 / + 4, 5, 2, -.328311D+00 / + 2, 5, 1, 0.127384D+00 / + 4, 5, 1, 0.341749D+00 / + 4, 5, 2, 0.790481D+00 / + 2, 5, 1, -.276401D+00 / + 4, 5, 1, -.741537D+00 / + 4, 5, 2, 0.479804D+00 / + ***************** cut here for POLYMODE input ***************** + + ================================================== + Derivatives of the Inertia Moments w.r.t + Normal modes (in amu^1/2.Ang) + ================================================== + + Ixx Ixy Iyy Ixz Iyz Izz + Q( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Q( 2) 4.40179 -5.46537 9.81256 2.98023 1.85014 12.19661 + Q( 3) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Q( 4) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + + ================================================== + Vibro-rotational Alpha Matrix + ================================================== + + Vibro-Rot alpha Matrix (in cm^-1) + --------------------------------- + a(x) b(y) c(z) + Q( 1) 0.00070 0.00210 0.00000 + Q( 2)****************************** 0.00000 + Q( 3) 0.00016 -0.00018 0.00000 + Q( 4) 0.00012 0.00002 0.00000 + + Vibro-Rot alpha Matrix (in MHz) + ------------------------------- + a b c + Q( 1) 20.99446 62.85670 0.00000 + Q( 2)****************************** 0.00000 + Q( 3) 4.91985 -5.25074 0.00000 + Q( 4) 3.51544 0.50220 0.00000 + + ================================================== + Quartic Centrifugal Distortion Constants + ================================================== + + NOTE: Values in Cartesian coords. refer to the structure in Input orientation + + + Quartic Centrifugal Distortion Constants Tau Prime + -------------------------------------------------- + cm^-1 MHz + TauP aaaa -0.7976684636D+57 -0.2391349894D+62 + TauP bbaa -0.3530749623D+26 -0.1058492108D+31 + TauP bbbb -0.2751838267D-06 -0.8249803582D-02 + cm-1 MHz + De 0.1994171159D+57 0.5978374734D+61 + + ================================================== + Sextic Centrifugal Distortion Constants + ================================================== + + + Sextic Distortion Constants + --------------------------- + in cm-1 in Hz + Phi aaa 0.3085305765+114 0.9249513990+124 + Phi aab 0.3970100070-316 0.0000000000D+00 + Phi abb NaN NaN + Phi bbb 0.1367180803D+19 0.4098704934D+29 + + Linear molecule + --------------- + cm^-1 Hz + He 0.3085305765+114 0.9249513990+124 + + ================================================== + Rotational l-type doubling constants + ================================================== + Ref.: J.K.G. Watson, J. Mol. Spectry. 101, 83 (1983) + q_i = q_i^e + (q_i^J)*J(J+1) + (q_i^K)*K(K+-1)^2 + + q^e constants (in cm^-1) + ------------------------ + + + q^J constants (in cm^-1) + ------------------------ + + + q^K constants (in cm^-1) + ------------------------ + + + ================================================== + Resonance Analysis + ================================================== + + Thresholds + ---------- + Maximum Difference PT2 vs. Variational (cm-1) : 1.000 + Minimum value for Darling-Dennison term (cm-1): 10.000 + + Fermi resonances + ---------------- + I J + K Freq.Diff. Reduced Cubic Const. PT2-Variat.Diff. + 2 3 3 52.304 122.442 6.136 + + 1 Active Fermi resonances over 1 + + Darling-Dennison resonances + --------------------------- + I J Freq.Diff. Reduced Darl.Denn. + 4 3 0.000 -15.438 + + 1 Active Darling-Dennison resonances over 1 + + ================================================== + Anharmonic X Matrix + ================================================== + + PT2 model: Deperturbed VPT2 (DVPT2) + Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) + + Coriolis contributions to X Matrix (in cm^-1) + --------------------------------------------- + 1 2 3 4 + 1 0.000000D+00 + 2 0.000000D+00 0.000000D+00 + 3 0.147704D+01 0.000000D+00 0.000000D+00 + 4 0.135179D+01 0.000000D+00 0.773353D+00 0.000000D+00 + + 3rd Deriv. contributions to X Matrix (in cm^-1) + ----------------------------------------------- + 1 2 3 4 + 1 -0.223025D+02 + 2 -0.225537D+02 -0.535237D+01 + 3 0.161929D+02 0.377951D+01 -0.155086D+01 + 4 0.189294D+02 -0.119660D+02 -0.698402D+01 -0.922365D+00 + + 4th Deriv. contributions to X Matrix (in cm^-1) + ----------------------------------------------- + 1 2 3 4 + 1 0.990759D+01 + 2 0.201586D+02 0.263044D+01 + 3 -0.255402D+02 -0.102629D+02 0.378614D+01 + 4 -0.183834D+02 -0.673592D+01 -0.220409D+01 0.120289D+01 + + Total Anharmonic X Matrix (in cm^-1) + ------------------------------------ + 1 2 3 4 + 1 -0.123949D+02 + 2 -0.239509D+01 -0.272193D+01 + 3 -0.787021D+01 -0.648338D+01 0.223529D+01 + 4 0.189785D+01 -0.187019D+02 -0.841475D+01 0.280522D+00 + + ================================================== + Deperturbed terms for anharmonicity + ================================================== + + Deperturbed terms in FMat (Fermi Resonances) + -------------------------------------------- + + 2 3 3 + 0.13431D+04 0.30611D+02 0.13007D+04 + + Deperturbed terms in FMat (Darling-Dennison Resonances) +------------------------------------------------------- + + 4 4 3 3 + 0.12865D+04 -0.38594D+01 0.13007D+04 + + Vibrational Energies (cm^-1) + ---------------------------- + Mode(Quanta) E(depert.) E(after diag.) + 2(1) 1343.146 1359.220 + 3(2) 1300.719 1282.058 + 4(2) 1286.540 1289.128 + + ================================================== + Anharmonic Zero Point Energy + ================================================== + + Anharmonic Zero Point Energy + ---------------------------- + Harmonic : cm-1 = 2546.95690 ; Kcal/mol = 7.282 ; KJ/mol = 30.468 + Anharm.Pot. : cm-1 = -15.74791 ; Kcal/mol = -0.045 ; KJ/mol = -0.188 + Watson+Coriolis: cm-1 = 0.28938 ; Kcal/mol = 0.001 ; KJ/mol = 0.003 + X0F (Im. Freq.): cm-1 = 0.00000 ; Kcal/mol = 0.000 ; KJ/mol = 0.000 + Total Anharm : cm-1 = 2531.49838 ; Kcal/mol = 7.238 ; KJ/mol = 30.283 + + ================================================== + Vibrational Energies at Anharmonic Level + ================================================== + + Vibrational Energies and Rotational Constants (in cm^-1) + -------------------------------------------------------- + Mode(Quanta) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) + Equilibrium Geometry 0.386677 0.386677 0.000000 + Ground State 2546.957 2531.498 *********** *********** 0.000000 + Fundamental Bands (DE w.r.t. Ground State) + 1(1) active 2421.457 2392.484 *********** *********** 0.000000 + 2(1) active 1362.380 1359.220 *********** *********** 0.000000 + 3(1) active 655.038 648.124 *********** *********** 0.000000 + 4(1) active 655.038 642.990 *********** *********** 0.000000 + Overtones (DE w.r.t. Ground State) + 1(2) 4842.915 4760.178 *********** *********** 0.000000 + 2(2) 2724.760 2680.848 *********** *********** 0.000000 + 3(2) 1310.076 1282.058 *********** *********** 0.000000 + 4(2) 1310.076 1289.128 *********** *********** 0.000000 + Combination Bands (DE w.r.t. Ground State) + 2(1) 1(1) 3783.838 3733.235 *********** *********** 0.000000 + 3(1) 1(1) 3076.496 3032.738 *********** *********** 0.000000 + 3(1) 2(1) 2017.418 1984.787 *********** *********** 0.000000 + 4(1) 1(1) 3076.496 3037.371 *********** *********** 0.000000 + 4(1) 2(1) 2017.418 1967.434 *********** *********** 0.000000 + 4(1) 3(1) 1310.076 1282.699 *********** *********** 0.000000 + + ================================================== + Anharmonic Transition Moments + ================================================== + + Electric dipole : Fundamental Bands + ------------------------------------------------------------------------ + Mode(Quanta) X Y Z + 1(1) 0.944260E-01 0.585370E-01 -0.319547E-01 + 2(1) -0.551121E-14 -0.163572E-13 -0.350264E-14 + 3(1) 0.200982E+08 0.310649E+08 0.176280E+07 + 4(1) 0.500903E+07 0.151367E+08 -0.215103E+08 + + Electric dipole : Overtones + ------------------------------------------------------------------------ + Mode(Quanta) X Y Z + 1(2) 0.936267E-16 0.277883E-15 0.595042E-16 + 2(2) 0.190651E-15 0.565852E-15 0.121168E-15 + 3(2) 0.674672E-16 0.200242E-15 0.428786E-16 + 4(2) 0.104129E-14 0.309055E-14 0.661791E-15 + + Electric dipole : Combination Bands + ------------------------------------------------------------------------ + Mode(Quanta) X Y Z + 2(1) 1(1) -0.135539E-01 -0.889161E-02 0.463565E-02 + 3(1) 1(1) -0.928420E-16 -0.275554E-15 -0.590055E-16 + 3(1) 2(1) -0.117448E-01 -0.665016E-02 0.356446E-02 + 4(1) 1(1) 0.166041E-15 0.492809E-15 0.105527E-15 + 4(1) 2(1) 0.206370E-01 0.115374E-01 -0.713222E-02 + 4(1) 3(1) 0.196975E-14 0.584621E-14 0.125187E-14 + ERROR: Missing derivatives of the polarizability tensor moment. + + ================================================== + Anharmonic Infrared Spectroscopy + ================================================== + + Units: Energies (E) in cm^-1 + Integrated intensity (I) in km.mol^-1 + + Fundamental Bands + ----------------- + Mode(Quanta) E(harm) E(anharm) I(harm) I(anharm) + 1(1) 2421.457 2392.484 577.56096780 517.77479900 + 2(1) 1362.380 1359.220 0.00000000 0.00000000 + 3(1) 655.038 648.124 49.04162265 *************** + 4(1) 655.038 642.990 93.86028640 *************** + + Overtones + --------- + Mode(Quanta) E(harm) E(anharm) I(anharm) + 1(2) 4842.915 4760.178 0.00000000 + 2(2) 2724.760 2680.848 0.00000000 + 3(2) 1310.076 1282.058 0.00000000 + 4(2) 1310.076 1289.128 0.00000000 + + Combination Bands + ----------------- + Mode(Quanta) E(harm) E(anharm) I(anharm) + 2(1) 1(1) 3783.838 3733.235 17.18518974 + 3(1) 1(1) 3076.496 3032.738 0.00000000 + 3(1) 2(1) 2017.418 1984.787 6.26352387 + 4(1) 1(1) 3076.496 3037.371 0.00000000 + 4(1) 2(1) 2017.418 1967.434 19.43087405 + 4(1) 3(1) 1310.076 1282.699 0.00000000 + + Leave Link 717 at Mon Jun 22 15:44:04 2020, MaxMem= 134217728 cpu: 0.7 + (Enter /cluster/apps/gaussian/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + X1 Y1 Z1 X2 Y2 + X1 1.33814 + Y1 0.74276 0.60281 + Z1 -0.40502 -0.25144 0.27881 + X2 -0.66907 -0.37138 0.20251 0.70903 + Y2 -0.37138 -0.30140 0.12572 0.41818 0.29503 + Z2 0.20251 0.12572 -0.13940 -0.22803 -0.14156 + X3 -0.66907 -0.37138 0.20251 -0.03996 -0.04680 + Y3 -0.37138 -0.30140 0.12572 -0.04680 0.00637 + Z3 0.20251 0.12572 -0.13940 0.02552 0.01584 + Z2 X3 Y3 Z3 + Z2 0.11262 + X3 0.02552 0.70903 + Y3 0.01584 0.41818 0.29503 + Z3 0.02679 -0.22803 -0.14156 0.11262 + ITU= 0 + Eigenvalues --- 0.21162 0.21162 1.12349 2.89190 + Angle between quadratic step and forces= 0.00 degrees. + ClnCor: largest displacement from symmetrization is 4.17D-14 for atom 1. + Linear search not attempted -- first point. + ClnCor: largest displacement from symmetrization is 9.55D-16 for atom 2. + TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 -1.60368 0.00000 0.00000 0.00000 0.00000 -1.60368 + Y1 3.90724 0.00000 0.00000 0.00000 0.00000 3.90724 + Z1 0.30423 0.00000 0.00000 0.00000 0.00000 0.30423 + X2 0.19757 0.00000 0.00000 0.00000 0.00000 0.19757 + Y2 5.02546 0.00000 0.00000 0.00000 0.00000 5.02546 + Z2 -0.30553 0.00000 0.00000 0.00000 0.00000 -0.30553 + X3 -3.40492 0.00000 0.00000 0.00000 0.00000 -3.40492 + Y3 2.78902 0.00000 0.00000 0.00000 0.00000 2.78902 + Z3 0.91399 0.00000 0.00000 0.00000 0.00000 0.91399 + Item Value Threshold Converged? + Maximum Force 0.000003 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.000003 0.001800 YES + RMS Displacement 0.000002 0.001200 YES + Predicted change in Energy=-1.138240D-11 + Optimization completed. + -- Stationary point found. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + 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424026,-0.02229655,-0.01109367,0.00604931,0.78857304,-0.63129368,-0.14 + 129019,0.21370588,-0.01109367,-0.01131372,0.00375544,0.64238736,0.1526 + 0389,0.34424027,0.21370588,0.13408732,0.00604930,0.00375543,-0.0064745 + 4,-0.35028958,-0.21746132,-0.12761281\\@ + + + ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. + + -- BYRON + Job cpu time: 0 days 0 hours 6 minutes 33.8 seconds. + File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 38 Scr= 1 + Normal termination of Gaussian 09 at Mon Jun 22 15:44:05 2020. From 0d0a4c561c77747fec80ee2173df34ebe137fcf0 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Mon, 31 Aug 2020 09:52:21 +0200 Subject: [PATCH 40/50] modified gaussian log --- test/chemistry/CO2_freq_B3LYP_ccpVDZ.log | 3611 ---------------------- 1 file changed, 3611 deletions(-) diff --git a/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log b/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log index de483a5609..9e55c974d4 100644 --- a/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log +++ b/test/chemistry/CO2_freq_B3LYP_ccpVDZ.log @@ -1,3470 +1,3 @@ - Entering Gaussian System, Link 0=g09 - Input=CO2_freq_B3LYP_ccpVDZ.com - Output=CO2_freq_B3LYP_ccpVDZ.log - Initial command: - /cluster/apps/gaussian/g09/l1.exe "/cluster/home/opauline/Gaussian_jobs/Freq/Gau-28155.inp" -scrdir="/cluster/home/opauline/Gaussian_jobs/Freq/" - Entering Link 1 = /cluster/apps/gaussian/g09/l1.exe PID= 28161. - - Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - Gaussian, Inc. All Rights Reserved. - - This is part of the Gaussian(R) 09 program. It is based on - the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - University), and the Gaussian 82(TM) system (copyright 1983, - Carnegie Mellon University). Gaussian is a federally registered - trademark of Gaussian, Inc. - - This software contains proprietary and confidential information, - including trade secrets, belonging to Gaussian, Inc. - - This software is provided under written license and may be - used, copied, transmitted, or stored only in accord with that - written license. - - The following legend is applicable only to US Government - contracts under FAR: - - RESTRICTED RIGHTS LEGEND - - Use, reproduction and disclosure by the US Government is - subject to restrictions as set forth in subparagraphs (a) - and (c) of the Commercial Computer Software - Restricted - Rights clause in FAR 52.227-19. - - Gaussian, Inc. - 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - - - --------------------------------------------------------------- - Warning -- This program may not be used in any manner that - competes with the business of Gaussian, Inc. or will provide - assistance to any competitor of Gaussian, Inc. The licensee - of this program is prohibited from giving any competitor of - Gaussian, Inc. access to this program. By using this program, - the user acknowledges that Gaussian, Inc. is engaged in the - business of creating and licensing software in the field of - computational chemistry and represents and warrants to the - licensee that it is not a competitor of Gaussian, Inc. and that - it will not use this program in any manner prohibited above. - --------------------------------------------------------------- - - - Cite this work as: - Gaussian 09, Revision D.01, - M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - - ****************************************** - Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 22-Jun-2020 - ****************************************** - %Chk=CO2_freq_B3LYP_ccpVDZ.chk - %NProc=4 - Will use up to 4 processors via shared memory. - %Mem=1Gb - ---------------------------------------------------------- - #p B3LYP/cc-pVDZ Freq=(Anharm) Int=Ultrafine SCF=VeryTight - ---------------------------------------------------------- - 1/10=4,30=1,38=21,80=1/1,6,3; - 2/12=2,17=6,18=5,40=1/2; - 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; - 4/69=2/1; - 5/5=2,17=3,38=5,96=-2,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,60=-2/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/10=1,25=1,71=2/1,2,3,16; - 1/38=20,80=1/6(3); - 7/8=1,25=2,44=-1,71=2/16,17; - 1/10=4,30=1,38=20,80=1/3; - 99/8=1000/99; - 3/5=16,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; - 4/5=5,16=3,69=2/1; - 5/5=2,17=3,38=5,96=-2,98=1/2; - 8/6=4,10=90,11=11/1; - 11/6=1,8=1,9=11,15=111,16=1/1,2,10; - 10/6=1,60=-2/2; - 6/7=2,8=2,9=2,10=2,28=1/1; - 7/7=1,10=1,25=1,71=1/1,2,3,16; - 1/38=20,80=1/6(-8); - 7/8=1,25=2,44=-1,71=1/16,17; - 1/10=4,30=1,38=20,80=1/3; - 99/8=1000/99; - Leave Link 1 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.4 - (Enter /cluster/apps/gaussian/g09/l101.exe) - --------------------------------------- - CO2 geometry optimization B3LYP/cc-pVDZ - --------------------------------------- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 1 - C -0.84863 2.06762 0.16099 - O 0.10455 2.65936 -0.16168 - O -1.80181 1.47589 0.48366 - - NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 - NMic= 0 NMicF= 0. - Isotopes and Nuclear Properties: - (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - in nuclear magnetons) - - Atom 1 2 3 - IAtWgt= 12 16 16 - AtmWgt= 12.0000000 15.9949146 15.9949146 - NucSpn= 0 0 0 - AtZEff= 0.0000000 0.0000000 0.0000000 - NQMom= 0.0000000 0.0000000 0.0000000 - NMagM= 0.0000000 0.0000000 0.0000000 - AtZNuc= 6.0000000 8.0000000 8.0000000 - Leave Link 101 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l106.exe) - Numerical evaluation of third derivatives. - Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. - Leave Link 106 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.0 - (Enter /cluster/apps/gaussian/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Initialization pass. - Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 - Number of steps in this run= 2 maximum allowed number of steps= 2. - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - - Leave Link 103 at Mon Jun 22 15:41:48 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l202.exe) - Input orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 -0.848629 2.067624 0.160992 - 2 8 0 0.104548 2.659360 -0.161678 - 3 8 0 -1.801806 1.475887 0.483662 - --------------------------------------------------------------------- - Distance matrix (angstroms): - 1 2 3 - 1 C 0.000000 - 2 O 1.167396 0.000000 - 3 O 1.167397 2.334793 0.000000 - Stoichiometry CO2 - Framework group D*H[O(C),C*(O.O)] - Deg. of freedom 1 - Full point group D*H NOp 8 - Largest Abelian subgroup D2H NOp 8 - Largest concise Abelian subgroup C2 NOp 2 - Standard orientation: - --------------------------------------------------------------------- - Center Atomic Atomic Coordinates (Angstroms) - Number Number Type X Y Z - --------------------------------------------------------------------- - 1 6 0 0.000000 0.000000 0.000000 - 2 8 0 0.000000 0.000000 -1.167396 - 3 8 0 0.000000 0.000000 1.167396 - --------------------------------------------------------------------- - Rotational constants (GHZ): 0.0000000 11.5922732 11.5922732 - Leave Link 202 at Mon Jun 22 15:41:49 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - There are 14 symmetry adapted cartesian basis functions of AG symmetry. - There are 2 symmetry adapted cartesian basis functions of B1G symmetry. - There are 4 symmetry adapted cartesian basis functions of B2G symmetry. - There are 4 symmetry adapted cartesian basis functions of B3G symmetry. - There are 1 symmetry adapted cartesian basis functions of AU symmetry. - There are 10 symmetry adapted cartesian basis functions of B1U symmetry. - There are 5 symmetry adapted cartesian basis functions of B2U symmetry. - There are 5 symmetry adapted cartesian basis functions of B3U symmetry. - There are 12 symmetry adapted basis functions of AG symmetry. - There are 2 symmetry adapted basis functions of B1G symmetry. - There are 4 symmetry adapted basis functions of B2G symmetry. - There are 4 symmetry adapted basis functions of B3G symmetry. - There are 1 symmetry adapted basis functions of AU symmetry. - There are 9 symmetry adapted basis functions of B1U symmetry. - There are 5 symmetry adapted basis functions of B2U symmetry. - There are 5 symmetry adapted basis functions of B3U symmetry. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0220098286 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Jun 22 15:41:49 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - One-electron integral symmetry used in STVInt - NBasis= 42 RedAO= T EigKep= 2.93D-02 NBF= 12 2 4 4 1 9 5 5 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:41:50 2020, MaxMem= 134217728 cpu: 2.8 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:41:50 2020, MaxMem= 134217728 cpu: 0.6 - (Enter /cluster/apps/gaussian/g09/l401.exe) - ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 - Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. - HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 - ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Harris En= -188.605136473759 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess orbital symmetries: - Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) - (PIU) (PIG) (PIG) - Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) - (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) - (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) - (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) - The electronic state of the initial guess is 1-SGG. - Leave Link 401 at Mon Jun 22 15:41:51 2020, MaxMem= 134217728 cpu: 2.4 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Integral symmetry usage will be decided dynamically. - Keep R1 ints in memory in symmetry-blocked form, NReq=1305609. - IVT= 25427 IEndB= 25427 NGot= 134217728 MDV= 134131624 - LenX= 134131624 LenY= 134129158 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Integral accuracy reduced to 1.0D-05 until final iterations. - - Cycle 1 Pass 0 IDiag 1: - E= -188.521725607666 - DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.521725607666 IErMin= 1 ErrMin= 4.58D-02 - ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 - IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.314 Goal= None Shift= 0.000 - GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=1.06D-02 MaxDP=1.21D-01 OVMax= 2.09D-01 - - Cycle 2 Pass 0 IDiag 1: - E= -188.535407550812 Delta-E= -0.013681943146 Rises=F Damp=T - DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.535407550812 IErMin= 2 ErrMin= 2.16D-02 - ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.10D-01 - IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 - Coeff-Com: 0.266D+00 0.734D+00 - Coeff-En: 0.424D+00 0.576D+00 - Coeff: 0.300D+00 0.700D+00 - Gap= 0.391 Goal= None Shift= 0.000 - RMSDP=1.79D-03 MaxDP=3.19D-02 DE=-1.37D-02 OVMax= 1.37D-01 - - Cycle 3 Pass 0 IDiag 1: - E= -188.597816127669 Delta-E= -0.062408576857 Rises=F Damp=F - DIIS: error= 4.06D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -188.597816127669 IErMin= 3 ErrMin= 4.06D-03 - ErrMax= 4.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-04 BMatP= 1.65D-02 - IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02 - Coeff-Com: 0.101D+00 0.175D+00 0.723D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.971D-01 0.168D+00 0.735D+00 - Gap= 0.400 Goal= None Shift= 0.000 - RMSDP=5.95D-04 MaxDP=4.74D-03 DE=-6.24D-02 OVMax= 5.97D-03 - - Cycle 4 Pass 0 IDiag 1: - E= -188.598431693109 Delta-E= -0.000615565441 Rises=F Damp=F - DIIS: error= 8.58D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598431693109 IErMin= 4 ErrMin= 8.58D-04 - ErrMax= 8.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 8.20D-04 - IDIUse=3 WtCom= 9.91D-01 WtEn= 8.58D-03 - Coeff-Com: 0.592D-02-0.128D-01 0.178D+00 0.829D+00 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: 0.587D-02-0.127D-01 0.177D+00 0.830D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.68D-05 MaxDP=1.12D-03 DE=-6.16D-04 OVMax= 1.35D-03 - - Cycle 5 Pass 0 IDiag 1: - E= -188.598457118009 Delta-E= -0.000025424899 Rises=F Damp=F - DIIS: error= 5.11D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598457118009 IErMin= 5 ErrMin= 5.11D-05 - ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 2.78D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.515D-03-0.261D-02 0.281D-01 0.147D+00 0.827D+00 - Coeff: 0.515D-03-0.261D-02 0.281D-01 0.147D+00 0.827D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=1.99D-05 DE=-2.54D-05 OVMax= 3.87D-05 - - Initial convergence to 1.0D-05 achieved. Increase integral accuracy. - Cycle 6 Pass 1 IDiag 1: - E= -188.598467109635 Delta-E= -0.000009991627 Rises=F Damp=F - DIIS: error= 2.85D-05 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598467109635 IErMin= 1 ErrMin= 2.85D-05 - ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=2.88D-06 MaxDP=1.99D-05 DE=-9.99D-06 OVMax= 5.30D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -188.598467132019 Delta-E= -0.000000022383 Rises=F Damp=F - DIIS: error= 1.13D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598467132019 IErMin= 2 ErrMin= 1.13D-05 - ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 2.36D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.231D+00 0.769D+00 - Coeff: 0.231D+00 0.769D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.83D-06 MaxDP=2.44D-05 DE=-2.24D-08 OVMax= 4.11D-05 - - Cycle 8 Pass 1 IDiag 1: - E= -188.598467131117 Delta-E= 0.000000000901 Rises=F Damp=F - DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -188.598467132019 IErMin= 2 ErrMin= 1.13D-05 - ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-09 BMatP= 5.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.519D-01 0.550D+00 0.502D+00 - Coeff: -0.519D-01 0.550D+00 0.502D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.01D-06 MaxDP=1.17D-05 DE= 9.01D-10 OVMax= 1.95D-05 - - Cycle 9 Pass 1 IDiag 1: - E= -188.598467135994 Delta-E= -0.000000004877 Rises=F Damp=F - DIIS: error= 3.91D-07 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598467135994 IErMin= 4 ErrMin= 3.91D-07 - ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.10D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.149D-01 0.153D+00 0.133D+00 0.729D+00 - Coeff: -0.149D-01 0.153D+00 0.133D+00 0.729D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=7.67D-08 MaxDP=9.13D-07 DE=-4.88D-09 OVMax= 1.07D-06 - - Cycle 10 Pass 1 IDiag 1: - E= -188.598467136003 Delta-E= -0.000000000009 Rises=F Damp=F - DIIS: error= 2.11D-07 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598467136003 IErMin= 5 ErrMin= 2.11D-07 - ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.03D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.203D-03-0.651D-02-0.156D-01 0.173D+00 0.849D+00 - Coeff: 0.203D-03-0.651D-02-0.156D-01 0.173D+00 0.849D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.84D-08 MaxDP=2.44D-07 DE=-8.73D-12 OVMax= 2.60D-07 - - Cycle 11 Pass 1 IDiag 1: - E= -188.598467136004 Delta-E= -0.000000000001 Rises=F Damp=F - DIIS: error= 6.16D-09 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598467136004 IErMin= 6 ErrMin= 6.16D-09 - ErrMax= 6.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-15 BMatP= 1.31D-12 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.147D-03-0.249D-02-0.378D-02 0.199D-01 0.112D+00 0.874D+00 - Coeff: 0.147D-03-0.249D-02-0.378D-02 0.199D-01 0.112D+00 0.874D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.09D-10 MaxDP=1.27D-08 DE=-6.54D-13 OVMax= 1.14D-08 - - SCF Done: E(RB3LYP) = -188.598467136 A.U. after 11 cycles - NFock= 11 Conv=0.91D-09 -V/T= 2.0058 - KE= 1.875138137784D+02 PE=-5.597590617417D+02 EE= 1.256247709987D+02 - Leave Link 502 at Mon Jun 22 15:42:00 2020, MaxMem= 134217728 cpu: 27.7 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:42:00 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:42:01 2020, MaxMem= 134217728 cpu: 1.7 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:42:01 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:42:02 2020, MaxMem= 134217728 cpu: 2.8 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Using symmetry in CPHF. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in symmetry-blocked form, NReq=1280153. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. - 9 vectors produced by pass 0 Test12= 3.79D-15 1.11D-08 XBig12= 2.58D+01 3.40D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 3.79D-15 1.11D-08 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 3.79D-15 1.11D-08 XBig12= 3.66D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 3.79D-15 1.11D-08 XBig12= 1.30D-04 5.52D-03. - 9 vectors produced by pass 4 Test12= 3.79D-15 1.11D-08 XBig12= 2.26D-07 1.47D-04. - 7 vectors produced by pass 5 Test12= 3.79D-15 1.11D-08 XBig12= 5.21D-10 9.13D-06. - 2 vectors produced by pass 6 Test12= 3.79D-15 1.11D-08 XBig12= 8.91D-12 1.54D-06. - 1 vectors produced by pass 7 Test12= 3.79D-15 1.11D-08 XBig12= 1.06D-14 4.58D-08. - InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 - Solved reduced A of dimension 55 with 9 vectors. - FullF1: Do perturbations 1 to 9. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:42:11 2020, MaxMem= 134217728 cpu: 25.8 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Orbital symmetries: - Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) - (PIU) (PIG) (PIG) - Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) - (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) - (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) - (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) - The electronic state is 1-SGG. - Alpha occ. eigenvalues -- -19.22372 -19.22371 -10.38050 -1.15981 -1.11924 - Alpha occ. eigenvalues -- -0.56131 -0.51663 -0.51209 -0.51209 -0.36756 - Alpha occ. eigenvalues -- -0.36756 - Alpha virt. eigenvalues -- 0.03304 0.03304 0.08151 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07648 1.08728 - Alpha virt. eigenvalues -- 1.08728 1.29444 1.29444 1.58887 2.03184 - Alpha virt. eigenvalues -- 2.52071 2.52071 2.64771 2.64771 2.70281 - Alpha virt. eigenvalues -- 2.73643 2.73643 3.36661 3.47061 3.47061 - Alpha virt. eigenvalues -- 3.50037 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203595 0.753930 0.753930 - 2 O 0.753930 7.417149 -0.026806 - 3 O 0.753930 -0.026806 7.417149 - Mulliken charges: - 1 - 1 C 0.288545 - 2 O -0.144273 - 3 O -0.144273 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288545 - 2 O -0.144273 - 3 O -0.144273 - APT charges: - 1 - 1 C 1.095560 - 2 O -0.547780 - 3 O -0.547780 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095560 - 2 O -0.547780 - 3 O -0.547780 - Electronic spatial extent (au): = 113.2407 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4450 YY= -14.4450 ZZ= -18.6886 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8290 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4924 YYYY= -10.4924 ZZZZ= -99.0411 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7488 YYZZ= -17.7488 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802200982864D+01 E-N=-5.597590617631D+02 KE= 1.875138137784D+02 - Symmetry AG KE= 1.011942344797D+02 - Symmetry B1G KE= 5.276536042195D-31 - Symmetry B2G KE= 4.911740577932D+00 - Symmetry B3G KE= 4.911740577932D+00 - Symmetry AU KE= 4.147579464273D-31 - Symmetry B1U KE= 6.925987506587D+01 - Symmetry B2U KE= 3.618111538475D+00 - Symmetry B3U KE= 3.618111538474D+00 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.792 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:42:12 2020, MaxMem= 134217728 cpu: 3.2 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:42:12 2020, MaxMem= 134217728 cpu: 1.4 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:42:13 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - Leave Link 703 at Mon Jun 22 15:42:13 2020, MaxMem= 134217728 cpu: 1.9 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.15263210D-16-1.16600984D-16 6.66133815D-16 - Polarizability= 7.60662689D+00-2.95573182D-15 7.60662689D+00 - -4.44443731D-15-8.52041124D-15 2.14418365D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -2.2429 -2.2429 0.0016 0.0021 0.0021 655.0381 - Low frequencies --- 655.0381 1362.3802 2421.4575 - Diagonal vibrational polarizability: - 1.7972359 1.7972359 2.6508017 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - PIU PIU SGG - Frequencies -- 655.0381 655.0381 1362.3802 - Red. masses -- 12.8774 12.8774 15.9949 - Frc consts -- 3.2554 3.2554 17.4916 - IR Inten -- 28.6553 28.6553 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.09 0.88 0.00 0.88 0.09 0.00 0.00 0.00 0.00 - 2 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 0.71 - 3 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 -0.71 - 4 - SGU - Frequencies -- 2421.4575 - Red. masses -- 12.8774 - Frc consts -- 44.4868 - IR Inten -- 577.5610 - Atom AN X Y Z - 1 6 0.00 0.00 0.88 - 2 8 0.00 0.00 -0.33 - 3 8 0.00 0.00 -0.33 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 8 and mass 15.99491 - Atom 3 has atomic number 8 and mass 15.99491 - Molecular mass: 43.98983 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 0.00000 155.68484 155.68484 - X 0.00000 0.99817 -0.06050 - Y 0.00000 0.06050 0.99817 - Z 1.00000 0.00000 0.00000 - This molecule is a prolate symmetric top. - Rotational symmetry number 2. - Rotational temperature (Kelvin) 0.55634 - Rotational constant (GHZ): 11.592273 - Zero-point vibrational energy 30468.4 (Joules/Mol) - 7.28212 (Kcal/Mol) - Vibrational temperatures: 942.45 942.45 1960.16 3483.93 - (Kelvin) - - Zero-point correction= 0.011605 (Hartree/Particle) - Thermal correction to Energy= 0.014238 - Thermal correction to Enthalpy= 0.015182 - Thermal correction to Gibbs Free Energy= -0.009105 - Sum of electronic and zero-point Energies= -188.586862 - Sum of electronic and thermal Energies= -188.584229 - Sum of electronic and thermal Enthalpies= -188.583285 - Sum of electronic and thermal Free Energies= -188.607572 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 8.935 6.926 51.117 - Electronic 0.000 0.000 0.000 - Translational 0.889 2.981 37.270 - Rotational 0.592 1.987 13.097 - Vibrational 7.453 1.958 0.749 - Q Log10(Q) Ln(Q) - Total Bot 0.154153D+05 4.187953 9.643118 - Total V=0 0.335563D+10 9.525774 21.933906 - Vib (Bot) 0.501655D-05 -5.299594 -12.202767 - Vib (V=0) 0.109201D+01 0.038227 0.088020 - Electronic 0.100000D+01 0.000000 0.000000 - Translational 0.114679D+08 7.059484 16.255062 - Rotational 0.267956D+03 2.428064 5.590824 - JULIEN 1 1 - COS = 0.99444715 SIN = -0.10523718 - At Ixyz VOld(i) VOld(j) VNew(i) VNew(j) - 1 1 -0.02591 0.24481 0.00000 0.24617 - 1 2 0.24481 0.02591 0.24617 0.00000 - 1 3 0.00000 0.00000 0.00000 0.00000 - 2 1 0.00972 -0.09183 0.00000 -0.09234 - 2 2 -0.09183 -0.00972 -0.09234 0.00000 - 2 3 0.00000 0.00000 0.00000 0.00000 - 3 1 0.00972 -0.09183 0.00000 -0.09234 - 3 2 -0.09183 -0.00972 -0.09234 0.00000 - 3 3 0.00000 0.00000 0.00000 0.00000 - - CO2 geometry optimization B3LYP/cc - -pVDZ - IR Spectrum - - 2 1 - 4 3 6 - 2 6 5 - 1 2 5 - - X X - X X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 0.000000000 - 2 8 0.000002920 0.000001813 -0.000000988 - 3 8 -0.000002920 -0.000001813 0.000000988 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002920 RMS 0.000001686 - Z-matrix is all fixed cartesians, so copy forces. - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.133814D+01 - 2 0.742759D+00 0.602806D+00 - 3 -0.405021D+00 -0.251439D+00 0.278807D+00 - 4 -0.669072D+00 -0.371379D+00 0.202511D+00 0.709034D+00 - 5 -0.371379D+00 -0.301403D+00 0.125720D+00 0.418181D+00 0.295032D+00 - 6 0.202511D+00 0.125720D+00 -0.139403D+00 -0.228031D+00 -0.141563D+00 - 7 -0.669072D+00 -0.371379D+00 0.202511D+00 -0.399623D-01 -0.468015D-01 - 8 -0.371379D+00 -0.301403D+00 0.125720D+00 -0.468015D-01 0.637157D-02 - 9 0.202511D+00 0.125720D+00 -0.139403D+00 0.255206D-01 0.158433D-01 - 6 7 8 9 - 6 0.112616D+00 - 7 0.255206D-01 0.709034D+00 - 8 0.158433D-01 0.418181D+00 0.295032D+00 - 9 0.267869D-01 -0.228031D+00 -0.141563D+00 0.112616D+00 - Leave Link 716 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.8 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - At 1st pt F.D. properties file 721 does not exist. - At 1st pt F.D. properties file 722 does not exist. - D2Numr ... symmetry will not be used. - Leave Link 106 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.4 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0218268739 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:42:14 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 1.4 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 0.4 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:42:15 2020, MaxMem= 134217728 cpu: 2.0 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598454344214 - DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598454344214 IErMin= 1 ErrMin= 5.55D-04 - ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=9.45D-05 MaxDP=8.23D-04 OVMax= 1.30D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598464122080 Delta-E= -0.000009777866 Rises=F Damp=F - DIIS: error= 5.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598464122080 IErMin= 2 ErrMin= 5.54D-05 - ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 7.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.562D-01 0.106D+01 - Coeff: -0.562D-01 0.106D+01 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=9.36D-05 DE=-9.78D-06 OVMax= 2.22D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598464224736 Delta-E= -0.000000102656 Rises=F Damp=F - DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -188.598464224736 IErMin= 3 ErrMin= 2.14D-05 - ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.221D-01 0.309D+00 0.713D+00 - Coeff: -0.221D-01 0.309D+00 0.713D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=1.05D-05 DE=-1.03D-07 OVMax= 4.80D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598464236502 Delta-E= -0.000000011767 Rises=F Damp=F - DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598464236502 IErMin= 4 ErrMin= 1.75D-06 - ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 - Coeff: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=3.48D-07 MaxDP=4.27D-06 DE=-1.18D-08 OVMax= 7.18D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598464236478 Delta-E= 0.000000000025 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 4 EnMin= -188.598464236502 IErMin= 4 ErrMin= 1.75D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 - Coeff: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=2.45D-06 DE= 2.46D-11 OVMax= 4.03D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598464236648 Delta-E= -0.000000000170 Rises=F Damp=F - DIIS: error= 6.88D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598464236648 IErMin= 6 ErrMin= 6.88D-08 - ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 2.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 - Coeff: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.40D-09 MaxDP=9.19D-08 DE=-1.70D-10 OVMax= 2.20D-07 - - SCF Done: E(RB3LYP) = -188.598464237 A.U. after 6 cycles - NFock= 6 Conv=0.94D-08 -V/T= 2.0058 - KE= 1.875137787371D+02 PE=-5.597586759596D+02 EE= 1.256246061120D+02 - Leave Link 502 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 5.9 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 1.5 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:42:18 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:42:20 2020, MaxMem= 134217728 cpu: 3.7 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. - 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. - 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 56 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 17.5 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 - Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 - Alpha occ. eigenvalues -- -0.36755 - Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 - Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 - Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 - Alpha virt. eigenvalues -- 3.50035 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203610 0.753922 0.753922 - 2 O 0.753922 7.417159 -0.026808 - 3 O 0.753922 -0.026808 7.417159 - Mulliken charges: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - APT charges: - 1 - 1 C 1.095543 - 2 O -0.547772 - 3 O -0.547772 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095543 - 2 O -0.547772 - 3 O -0.547772 - Electronic spatial extent (au): = 113.2409 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0082 Z= 0.0000 Tot= 0.0082 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4451 YY= -14.4450 ZZ= -18.6886 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8290 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= -0.0055 ZZZ= 0.0000 XYY= 0.0000 - XXY= -0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0073 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4924 YYYY= -10.4926 ZZZZ= -99.0412 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802182687387D+01 E-N=-5.597586765806D+02 KE= 1.875137787371D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 1.1 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:42:26 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 3.4 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.32969538D-14 3.23982888D-03 7.18761855D-13 - Polarizability= 7.60666452D+00 3.28260343D-13 7.60682104D+00 - 2.75846530D-14-9.18420026D-13 2.14419443D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 -0.000906493 0.000000000 - 2 8 0.000000000 0.000453246 0.000003241 - 3 8 0.000000000 0.000453246 -0.000003241 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000906493 RMS 0.000370077 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141704D+00 - 2 0.000000D+00 0.141715D+00 - 3 0.000000D+00 0.000000D+00 0.193627D+01 - 4 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 5 0.000000D+00 -0.708576D-01 -0.260208D-02 0.000000D+00 0.354326D-01 - 6 0.000000D+00 -0.212681D-02 -0.968135D+00 0.000000D+00 0.236445D-02 - 7 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 0.000000D+00 - 8 0.000000D+00 -0.708576D-01 0.260208D-02 0.000000D+00 0.354250D-01 - 9 0.000000D+00 0.212681D-02 -0.968135D+00 0.000000D+00 0.237634D-03 - 6 7 8 9 - 6 0.104579D+01 - 7 0.000000D+00 0.354260D-01 - 8 -0.237634D-03 0.000000D+00 0.354326D-01 - 9 -0.776595D-01 0.000000D+00 -0.236445D-02 0.104579D+01 - Leave Link 716 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.0 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 1 IStep= 1. - Leave Link 106 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0218268739 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:42:28 2020, MaxMem= 134217728 cpu: 1.0 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:42:29 2020, MaxMem= 134217728 cpu: 0.4 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:42:29 2020, MaxMem= 134217728 cpu: 1.6 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598464236647 - DIIS: error= 3.91D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598464236647 IErMin= 1 ErrMin= 3.91D-09 - ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 8.35D-16 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=1.01D-09 MaxDP=1.03D-08 OVMax= 1.24D-08 - - SCF Done: E(RB3LYP) = -188.598464237 A.U. after 1 cycles - NFock= 1 Conv=0.10D-08 -V/T= 2.0058 - KE= 1.875137789692D+02 PE=-5.597586768127D+02 EE= 1.256246067330D+02 - Leave Link 502 at Mon Jun 22 15:42:30 2020, MaxMem= 134217728 cpu: 2.0 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:42:30 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:42:31 2020, MaxMem= 134217728 cpu: 2.1 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:42:31 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:42:32 2020, MaxMem= 134217728 cpu: 3.6 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. - 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. - 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 56 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:42:38 2020, MaxMem= 134217728 cpu: 17.1 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 - Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 - Alpha occ. eigenvalues -- -0.36755 - Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 - Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 - Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 - Alpha virt. eigenvalues -- 3.50035 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203610 0.753922 0.753922 - 2 O 0.753922 7.417159 -0.026808 - 3 O 0.753922 -0.026808 7.417159 - Mulliken charges: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - APT charges: - 1 - 1 C 1.095543 - 2 O -0.547771 - 3 O -0.547771 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095543 - 2 O -0.547771 - 3 O -0.547771 - Electronic spatial extent (au): = 113.2409 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= -0.0082 Z= 0.0000 Tot= 0.0082 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4451 YY= -14.4450 ZZ= -18.6886 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8290 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0055 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0073 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4924 YYYY= -10.4926 ZZZZ= -99.0412 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802182687387D+01 E-N=-5.597586771234D+02 KE= 1.875137789692D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:42:38 2020, MaxMem= 134217728 cpu: 1.0 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:42:39 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:42:39 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 3.3 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 1.72849374D-14-3.23982445D-03-1.64710606D-12 - Polarizability= 7.60666443D+00-3.53015196D-13 7.60682094D+00 - 1.82585084D-14 2.88569700D-12 2.14419443D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000906486 0.000000000 - 2 8 0.000000000 -0.000453243 0.000003216 - 3 8 0.000000000 -0.000453243 -0.000003216 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000906486 RMS 0.000370075 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141704D+00 - 2 0.000000D+00 0.141715D+00 - 3 0.000000D+00 0.000000D+00 0.193627D+01 - 4 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 5 0.000000D+00 -0.708576D-01 0.260208D-02 0.000000D+00 0.354326D-01 - 6 0.000000D+00 0.212681D-02 -0.968135D+00 0.000000D+00 -0.236445D-02 - 7 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 0.000000D+00 - 8 0.000000D+00 -0.708576D-01 -0.260208D-02 0.000000D+00 0.354250D-01 - 9 0.000000D+00 -0.212681D-02 -0.968135D+00 0.000000D+00 -0.237635D-03 - 6 7 8 9 - 6 0.104579D+01 - 7 0.000000D+00 0.354260D-01 - 8 0.237635D-03 0.000000D+00 0.354326D-01 - 9 -0.776595D-01 0.000000D+00 0.236445D-02 0.104579D+01 - Leave Link 716 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 1 IStep= 2. - Leave Link 106 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.6 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0218268739 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:42:40 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:42:41 2020, MaxMem= 134217728 cpu: 1.3 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:42:41 2020, MaxMem= 134217728 cpu: 0.6 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:42:42 2020, MaxMem= 134217728 cpu: 1.8 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598454344213 - DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598454344213 IErMin= 1 ErrMin= 5.55D-04 - ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 7.18D-06 - IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=9.45D-05 MaxDP=8.23D-04 OVMax= 1.30D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598464122080 Delta-E= -0.000009777867 Rises=F Damp=F - DIIS: error= 5.54D-05 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598464122080 IErMin= 2 ErrMin= 5.54D-05 - ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 7.18D-06 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.562D-01 0.106D+01 - Coeff: -0.562D-01 0.106D+01 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.12D-06 MaxDP=9.36D-05 DE=-9.78D-06 OVMax= 2.22D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598464224736 Delta-E= -0.000000102656 Rises=F Damp=F - DIIS: error= 2.14D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -188.598464224736 IErMin= 3 ErrMin= 2.14D-05 - ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 1.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.221D-01 0.309D+00 0.713D+00 - Coeff: -0.221D-01 0.309D+00 0.713D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.90D-06 MaxDP=1.05D-05 DE=-1.03D-07 OVMax= 4.80D-05 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598464236503 Delta-E= -0.000000011767 Rises=F Damp=F - DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598464236503 IErMin= 4 ErrMin= 1.75D-06 - ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.46D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 - Coeff: -0.411D-02 0.463D-01 0.149D+00 0.809D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=3.48D-07 MaxDP=4.27D-06 DE=-1.18D-08 OVMax= 7.18D-06 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598464236478 Delta-E= 0.000000000024 Rises=F Damp=F - DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 4 EnMin= -188.598464236503 IErMin= 4 ErrMin= 1.75D-06 - ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 2.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 - Coeff: -0.102D-03-0.663D-02 0.153D-01 0.547D+00 0.444D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.90D-07 MaxDP=2.45D-06 DE= 2.44D-11 OVMax= 4.03D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598464236648 Delta-E= -0.000000000170 Rises=F Damp=F - DIIS: error= 6.88D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598464236648 IErMin= 6 ErrMin= 6.88D-08 - ErrMax= 6.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-13 BMatP= 2.02D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 - Coeff: 0.113D-03-0.194D-02-0.103D-05 0.604D-01 0.733D-01 0.868D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.40D-09 MaxDP=9.19D-08 DE=-1.70D-10 OVMax= 2.20D-07 - - SCF Done: E(RB3LYP) = -188.598464237 A.U. after 6 cycles - NFock= 6 Conv=0.94D-08 -V/T= 2.0058 - KE= 1.875137787371D+02 PE=-5.597586759596D+02 EE= 1.256246061120D+02 - Leave Link 502 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 8.3 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 1.5 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:42:45 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:42:47 2020, MaxMem= 134217728 cpu: 4.1 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. - 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. - 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 56 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 14.4 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 - Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 - Alpha occ. eigenvalues -- -0.36755 - Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 - Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 - Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 - Alpha virt. eigenvalues -- 3.50035 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203610 0.753922 0.753922 - 2 O 0.753922 7.417159 -0.026808 - 3 O 0.753922 -0.026808 7.417159 - Mulliken charges: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - APT charges: - 1 - 1 C 1.095543 - 2 O -0.547772 - 3 O -0.547772 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095543 - 2 O -0.547772 - 3 O -0.547772 - Electronic spatial extent (au): = 113.2409 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0082 Y= 0.0000 Z= 0.0000 Tot= 0.0082 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4450 YY= -14.4451 ZZ= -18.6886 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8290 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= -0.0055 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0018 - XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0073 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4926 YYYY= -10.4924 ZZZZ= -99.0412 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802182687387D+01 E-N=-5.597586765806D+02 KE= 1.875137787371D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:42:52 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:42:53 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 3.4 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 3.23982888D-03-1.41549635D-14 4.59365185D-13 - Polarizability= 7.60682104D+00-2.27298663D-13 7.60666452D+00 - -1.56897909D-12-7.35388813D-16 2.14419443D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 -0.000906493 0.000000000 0.000000000 - 2 8 0.000453246 0.000000000 0.000003241 - 3 8 0.000453246 0.000000000 -0.000003241 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000906493 RMS 0.000370077 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141715D+00 - 2 0.000000D+00 0.141704D+00 - 3 0.000000D+00 0.000000D+00 0.193627D+01 - 4 -0.708576D-01 0.000000D+00 -0.260208D-02 0.354326D-01 - 5 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 6 -0.212681D-02 0.000000D+00 -0.968135D+00 0.236445D-02 0.000000D+00 - 7 -0.708576D-01 0.000000D+00 0.260208D-02 0.354250D-01 0.000000D+00 - 8 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 9 0.212681D-02 0.000000D+00 -0.968135D+00 0.237634D-03 0.000000D+00 - 6 7 8 9 - 6 0.104579D+01 - 7 -0.237634D-03 0.354326D-01 - 8 0.000000D+00 0.000000D+00 0.354260D-01 - 9 -0.776595D-01 -0.236445D-02 0.000000D+00 0.104579D+01 - Leave Link 716 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 2 IStep= 1. - Leave Link 106 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0218268739 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:42:54 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 1.3 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:42:55 2020, MaxMem= 134217728 cpu: 1.2 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598464236647 - DIIS: error= 3.91D-09 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598464236647 IErMin= 1 ErrMin= 3.91D-09 - ErrMax= 3.91D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-16 BMatP= 8.35D-16 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=1.01D-09 MaxDP=1.03D-08 OVMax= 1.24D-08 - - SCF Done: E(RB3LYP) = -188.598464237 A.U. after 1 cycles - NFock= 1 Conv=0.10D-08 -V/T= 2.0058 - KE= 1.875137789692D+02 PE=-5.597586768127D+02 EE= 1.256246067330D+02 - Leave Link 502 at Mon Jun 22 15:42:56 2020, MaxMem= 134217728 cpu: 2.1 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:42:56 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:42:57 2020, MaxMem= 134217728 cpu: 2.2 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:42:57 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:42:58 2020, MaxMem= 134217728 cpu: 3.3 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 3.40D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.66D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.05D-04 3.59D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.20D-07 1.44D-04. - 8 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.53D-11 2.32D-06. - 3 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 2.19D-14 5.76D-08. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 56 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:43:03 2020, MaxMem= 134217728 cpu: 13.4 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22372 -19.22372 -10.38051 -1.15980 -1.11924 - Alpha occ. eigenvalues -- -0.56132 -0.51663 -0.51209 -0.51209 -0.36755 - Alpha occ. eigenvalues -- -0.36755 - Alpha virt. eigenvalues -- 0.03299 0.03304 0.08155 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54031 0.74394 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86776 1.03934 1.03934 1.07642 1.08727 - Alpha virt. eigenvalues -- 1.08728 1.29443 1.29450 1.58889 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64770 2.64770 2.70177 - Alpha virt. eigenvalues -- 2.73644 2.73745 3.36662 3.47058 3.47059 - Alpha virt. eigenvalues -- 3.50035 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203610 0.753922 0.753922 - 2 O 0.753922 7.417159 -0.026808 - 3 O 0.753922 -0.026808 7.417159 - Mulliken charges: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288546 - 2 O -0.144273 - 3 O -0.144273 - APT charges: - 1 - 1 C 1.095543 - 2 O -0.547771 - 3 O -0.547771 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095543 - 2 O -0.547771 - 3 O -0.547771 - Electronic spatial extent (au): = 113.2409 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= -0.0082 Y= 0.0000 Z= 0.0000 Tot= 0.0082 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4450 YY= -14.4451 ZZ= -18.6886 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8290 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0055 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0018 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0073 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4926 YYYY= -10.4924 ZZZZ= -99.0412 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4975 XXZZ= -17.7489 YYZZ= -17.7489 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802182687387D+01 E-N=-5.597586771234D+02 KE= 1.875137789692D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.793 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:43:03 2020, MaxMem= 134217728 cpu: 1.0 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:43:04 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:43:04 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 3.6 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole =-3.23982445D-03-1.26555893D-14-1.06703882D-12 - Polarizability= 7.60682094D+00-4.31798415D-13 7.60666443D+00 - 4.57052665D-13 2.10199909D-15 2.14419443D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000906486 0.000000000 0.000000000 - 2 8 -0.000453243 0.000000000 0.000003216 - 3 8 -0.000453243 0.000000000 -0.000003216 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000906486 RMS 0.000370075 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141715D+00 - 2 0.000000D+00 0.141704D+00 - 3 0.000000D+00 0.000000D+00 0.193627D+01 - 4 -0.708576D-01 0.000000D+00 0.260208D-02 0.354326D-01 - 5 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 6 0.212681D-02 0.000000D+00 -0.968135D+00 -0.236445D-02 0.000000D+00 - 7 -0.708576D-01 0.000000D+00 -0.260208D-02 0.354250D-01 0.000000D+00 - 8 0.000000D+00 -0.708520D-01 0.000000D+00 0.000000D+00 0.354260D-01 - 9 -0.212681D-02 0.000000D+00 -0.968135D+00 -0.237635D-03 0.000000D+00 - 6 7 8 9 - 6 0.104579D+01 - 7 0.237635D-03 0.354326D-01 - 8 0.000000D+00 0.000000D+00 0.354260D-01 - 9 -0.776595D-01 0.236445D-02 0.000000D+00 0.104579D+01 - Leave Link 716 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 2 IStep= 2. - Leave Link 106 at Mon Jun 22 15:43:05 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 57.9342670823 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 1.2 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:43:06 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:43:07 2020, MaxMem= 134217728 cpu: 1.7 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598449893485 - DIIS: error= 2.71D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598449893485 IErMin= 1 ErrMin= 2.71D-04 - ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 4.31D-06 - IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.123 Goal= None Shift= 0.000 - RMSDP=7.42D-05 MaxDP=5.90D-04 OVMax= 9.91D-04 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598453892828 Delta-E= -0.000003999343 Rises=F Damp=F - DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598453892828 IErMin= 2 ErrMin= 1.39D-04 - ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 4.31D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 - Coeff-Com: 0.283D+00 0.717D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.283D+00 0.717D+00 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=2.17D-05 MaxDP=2.26D-04 DE=-4.00D-06 OVMax= 2.40D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598454525313 Delta-E= -0.000000632485 Rises=F Damp=F - DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -188.598454525313 IErMin= 3 ErrMin= 8.08D-05 - ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 9.98D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.391D-01 0.315D+00 0.646D+00 - Coeff: 0.391D-01 0.315D+00 0.646D+00 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=8.21D-06 MaxDP=8.98D-05 DE=-6.32D-07 OVMax= 1.53D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598454616348 Delta-E= -0.000000091035 Rises=F Damp=F - DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598454616348 IErMin= 4 ErrMin= 4.36D-05 - ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 2.12D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.115D-01 0.103D+00 0.413D+00 0.495D+00 - Coeff: -0.115D-01 0.103D+00 0.413D+00 0.495D+00 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=3.63D-06 MaxDP=5.60D-05 DE=-9.10D-08 OVMax= 7.87D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598454669587 Delta-E= -0.000000053239 Rises=F Damp=F - DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598454669587 IErMin= 5 ErrMin= 1.61D-06 - ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.83D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.591D-04-0.765D-02-0.262D-01 0.140D-01 0.102D+01 - Coeff: -0.591D-04-0.765D-02-0.262D-01 0.140D-01 0.102D+01 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=2.00D-07 MaxDP=2.39D-06 DE=-5.32D-08 OVMax= 3.81D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598454669693 Delta-E= -0.000000000105 Rises=F Damp=F - DIIS: error= 4.51D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598454669693 IErMin= 6 ErrMin= 4.51D-08 - ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 1.30D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.337D-04-0.711D-04-0.508D-03-0.172D-02-0.401D-01 0.104D+01 - Coeff: 0.337D-04-0.711D-04-0.508D-03-0.172D-02-0.401D-01 0.104D+01 - Gap= 0.399 Goal= None Shift= 0.000 - RMSDP=6.21D-09 MaxDP=7.57D-08 DE=-1.05D-10 OVMax= 1.22D-07 - - SCF Done: E(RB3LYP) = -188.598454670 A.U. after 6 cycles - NFock= 6 Conv=0.62D-08 -V/T= 2.0059 - KE= 1.874981489982D+02 PE=-5.595721001025D+02 EE= 1.255412293523D+02 - Leave Link 502 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 7.9 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 1.6 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:43:10 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:43:12 2020, MaxMem= 134217728 cpu: 4.0 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.60D+01 3.02D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.47D+00 1.44D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.71D-02 7.23D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.32D-04 5.56D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 2.31D-07 1.53D-04. - 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 4.41D-10 7.82D-06. - 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 6.64D-12 1.32D-06. - 1 vectors produced by pass 7 Test12= 2.84D-15 8.33D-09 XBig12= 1.06D-14 4.63D-08. - InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 - Solved reduced A of dimension 55 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.25 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:43:17 2020, MaxMem= 134217728 cpu: 16.5 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22413 -19.22412 -10.38111 -1.15902 -1.11845 - Alpha occ. eigenvalues -- -0.56164 -0.51658 -0.51150 -0.51150 -0.36752 - Alpha occ. eigenvalues -- -0.36752 - Alpha virt. eigenvalues -- 0.03179 0.03179 0.08064 0.34263 0.41466 - Alpha virt. eigenvalues -- 0.41466 0.53910 0.74239 0.83023 0.86809 - Alpha virt. eigenvalues -- 0.86809 1.03949 1.03949 1.07293 1.08678 - Alpha virt. eigenvalues -- 1.08678 1.29241 1.29241 1.58801 2.03224 - Alpha virt. eigenvalues -- 2.52084 2.52084 2.64674 2.64674 2.69596 - Alpha virt. eigenvalues -- 2.73442 2.73442 3.36601 3.46707 3.46707 - Alpha virt. eigenvalues -- 3.49650 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.206232 0.752012 0.752012 - 2 O 0.752012 7.419673 -0.026813 - 3 O 0.752012 -0.026813 7.419673 - Mulliken charges: - 1 - 1 C 0.289744 - 2 O -0.144872 - 3 O -0.144872 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.289744 - 2 O -0.144872 - 3 O -0.144872 - APT charges: - 1 - 1 C 1.092696 - 2 O -0.546348 - 3 O -0.546348 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.092696 - 2 O -0.546348 - 3 O -0.546348 - Electronic spatial extent (au): = 113.4946 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4536 YY= -14.4536 ZZ= -18.6954 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4139 YY= 1.4139 ZZ= -2.8279 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.5060 YYYY= -10.5060 ZZZZ= -99.3026 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.5020 XXZZ= -17.7971 YYZZ= -17.7971 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.793426708233D+01 E-N=-5.595720997145D+02 KE= 1.874981489982D+02 - Exact polarizability: 7.617 0.000 7.617 0.000 0.000 21.511 - Approx polarizability: 9.674 0.000 9.674 0.000 0.000 46.065 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 1.0 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:43:18 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 2.8 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.41100164D-14-7.45315559D-14 1.14144753D-15 - Polarizability= 7.61654736D+00 1.92221836D-14 7.61654736D+00 - 3.05282710D-14 3.54112404D-15 2.15114428D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 0.000000000 - 2 8 0.000000000 0.000000000 0.003727070 - 3 8 0.000000000 0.000000000 -0.003727070 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003727070 RMS 0.001756958 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.143900D+00 - 2 0.000000D+00 0.143900D+00 - 3 0.000000D+00 0.000000D+00 0.191087D+01 - 4 -0.719499D-01 0.000000D+00 0.000000D+00 0.368177D-01 - 5 0.000000D+00 -0.719499D-01 0.000000D+00 0.000000D+00 0.368177D-01 - 6 0.000000D+00 0.000000D+00 -0.955436D+00 0.000000D+00 0.000000D+00 - 7 -0.719499D-01 0.000000D+00 0.000000D+00 0.351321D-01 0.000000D+00 - 8 0.000000D+00 -0.719499D-01 0.000000D+00 0.000000D+00 0.351321D-01 - 9 0.000000D+00 0.000000D+00 -0.955436D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 0.103256D+01 - 7 0.000000D+00 0.368177D-01 - 8 0.000000D+00 0.000000D+00 0.368177D-01 - 9 -0.771283D-01 0.000000D+00 0.000000D+00 0.103256D+01 - Leave Link 716 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 0.0 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 3 IStep= 1. - Leave Link 106 at Mon Jun 22 15:43:19 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.1100187548 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 1.3 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:43:20 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:43:21 2020, MaxMem= 134217728 cpu: 2.0 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598435402238 - DIIS: error= 5.47D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598435402238 IErMin= 1 ErrMin= 5.47D-04 - ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=1.49D-04 MaxDP=1.18D-03 OVMax= 1.98D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598451411368 Delta-E= -0.000016009130 Rises=F Damp=F - DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598451411368 IErMin= 2 ErrMin= 3.36D-04 - ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 1.73D-05 - IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 - Coeff-Com: 0.283D+00 0.717D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.282D+00 0.718D+00 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=4.34D-05 MaxDP=4.48D-04 DE=-1.60D-05 OVMax= 4.75D-04 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598453962047 Delta-E= -0.000002550679 Rises=F Damp=F - DIIS: error= 1.58D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -188.598453962047 IErMin= 3 ErrMin= 1.58D-04 - ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 3.99D-06 - IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 - Coeff-Com: 0.377D-01 0.311D+00 0.652D+00 - Coeff-En: 0.000D+00 0.140D-01 0.986D+00 - Coeff: 0.376D-01 0.310D+00 0.652D+00 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=1.61D-05 MaxDP=1.78D-04 DE=-2.55D-06 OVMax= 2.99D-04 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598454311224 Delta-E= -0.000000349177 Rises=F Damp=F - DIIS: error= 7.16D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598454311224 IErMin= 4 ErrMin= 7.16D-05 - ErrMax= 7.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 8.20D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.114D-01 0.103D+00 0.416D+00 0.492D+00 - Coeff: -0.114D-01 0.103D+00 0.416D+00 0.492D+00 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=7.14D-06 MaxDP=1.10D-04 DE=-3.49D-07 OVMax= 1.55D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598454518270 Delta-E= -0.000000207046 Rises=F Damp=F - DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598454518270 IErMin= 5 ErrMin= 3.20D-06 - ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 2.67D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.680D-04-0.761D-02-0.259D-01 0.150D-01 0.102D+01 - Coeff: -0.680D-04-0.761D-02-0.259D-01 0.150D-01 0.102D+01 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=3.98D-07 MaxDP=4.75D-06 DE=-2.07D-07 OVMax= 7.52D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598454518685 Delta-E= -0.000000000415 Rises=F Damp=F - DIIS: error= 8.74D-08 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598454518685 IErMin= 6 ErrMin= 8.74D-08 - ErrMax= 8.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.14D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.339D-04-0.934D-04-0.612D-03-0.171D-02-0.363D-01 0.104D+01 - Coeff: 0.339D-04-0.934D-04-0.612D-03-0.171D-02-0.363D-01 0.104D+01 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=1.22D-08 MaxDP=1.48D-07 DE=-4.15D-10 OVMax= 2.40D-07 - - Cycle 7 Pass 1 IDiag 1: - E= -188.598454518685 Delta-E= 0.000000000000 Rises=F Damp=F - DIIS: error= 1.19D-08 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -188.598454518685 IErMin= 7 ErrMin= 1.19D-08 - ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-15 BMatP= 1.71D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.218D-05 0.190D-04 0.324D-04-0.589D-04-0.665D-02 0.648D-01 - Coeff-Com: 0.942D+00 - Coeff: 0.218D-05 0.190D-04 0.324D-04-0.589D-04-0.665D-02 0.648D-01 - Coeff: 0.942D+00 - Gap= 0.402 Goal= None Shift= 0.000 - RMSDP=1.24D-09 MaxDP=2.03D-08 DE=-2.27D-13 OVMax= 1.85D-08 - - SCF Done: E(RB3LYP) = -188.598454519 A.U. after 7 cycles - NFock= 7 Conv=0.12D-08 -V/T= 2.0057 - KE= 1.875296121247D+02 PE=-5.599466328901D+02 EE= 1.257085474918D+02 - Leave Link 502 at Mon Jun 22 15:43:23 2020, MaxMem= 134217728 cpu: 6.5 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 2.3 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:43:24 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:43:26 2020, MaxMem= 134217728 cpu: 3.6 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.55D+01 3.39D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.25D+00 1.42D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.61D-02 7.12D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.29D-04 5.49D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 2.22D-07 1.49D-04. - 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 6.19D-10 1.05D-05. - 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 1.07D-11 1.68D-06. - 1 vectors produced by pass 7 Test12= 2.84D-15 8.33D-09 XBig12= 1.04D-14 4.53D-08. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 55 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.19 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:43:32 2020, MaxMem= 134217728 cpu: 18.4 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22331 -19.22331 -10.37990 -1.16060 -1.12004 - Alpha occ. eigenvalues -- -0.56099 -0.51668 -0.51269 -0.51269 -0.36759 - Alpha occ. eigenvalues -- -0.36759 - Alpha virt. eigenvalues -- 0.03429 0.03429 0.08237 0.34273 0.41421 - Alpha virt. eigenvalues -- 0.41421 0.54153 0.74546 0.83068 0.86741 - Alpha virt. eigenvalues -- 0.86741 1.03919 1.03919 1.08009 1.08778 - Alpha virt. eigenvalues -- 1.08778 1.29649 1.29649 1.58974 2.03145 - Alpha virt. eigenvalues -- 2.52059 2.52059 2.64868 2.64868 2.70968 - Alpha virt. eigenvalues -- 2.73846 2.73846 3.36723 3.47415 3.47415 - Alpha virt. eigenvalues -- 3.50424 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.200967 0.755844 0.755844 - 2 O 0.755844 7.414625 -0.026798 - 3 O 0.755844 -0.026798 7.414625 - Mulliken charges: - 1 - 1 C 0.287344 - 2 O -0.143672 - 3 O -0.143672 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.287344 - 2 O -0.143672 - 3 O -0.143672 - APT charges: - 1 - 1 C 1.098427 - 2 O -0.549214 - 3 O -0.549214 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.098427 - 2 O -0.549214 - 3 O -0.549214 - Electronic spatial extent (au): = 112.9871 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4365 YY= -14.4365 ZZ= -18.6816 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4151 YY= 1.4151 ZZ= -2.8301 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0000 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4787 YYYY= -10.4787 ZZZZ= -98.7798 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4929 XXZZ= -17.7007 YYZZ= -17.7007 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.811001875480D+01 E-N=-5.599466328943D+02 KE= 1.875296121247D+02 - Exact polarizability: 7.597 0.000 7.597 0.000 0.000 21.372 - Approx polarizability: 9.647 0.000 9.647 0.000 0.000 45.522 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:43:32 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:43:33 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:43:33 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 3.1 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.64026974D-14 4.39345173D-14-2.21823948D-12 - Polarizability= 7.59667615D+00 2.28807594D-15 7.59667615D+00 - 2.88808800D-14-5.47239095D-13 2.13723574D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 0.000000000 - 2 8 0.000000000 0.000000000 -0.003780554 - 3 8 0.000000000 0.000000000 0.003780554 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.003780554 RMS 0.001782170 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.139456D+00 - 2 0.000000D+00 0.139456D+00 - 3 0.000000D+00 0.000000D+00 0.196211D+01 - 4 -0.697280D-01 0.000000D+00 0.000000D+00 0.340051D-01 - 5 0.000000D+00 -0.697280D-01 0.000000D+00 0.000000D+00 0.340051D-01 - 6 0.000000D+00 0.000000D+00 -0.981054D+00 0.000000D+00 0.000000D+00 - 7 -0.697280D-01 0.000000D+00 0.000000D+00 0.357229D-01 0.000000D+00 - 8 0.000000D+00 -0.697280D-01 0.000000D+00 0.000000D+00 0.357229D-01 - 9 0.000000D+00 0.000000D+00 -0.981054D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 0.105924D+01 - 7 0.000000D+00 0.340051D-01 - 8 0.000000D+00 0.000000D+00 0.340051D-01 - 9 -0.781890D-01 0.000000D+00 0.000000D+00 0.105924D+01 - Leave Link 716 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 3 IStep= 2. - Leave Link 106 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.5 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0223757436 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:43:34 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:43:35 2020, MaxMem= 134217728 cpu: 1.2 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:43:35 2020, MaxMem= 134217728 cpu: 0.4 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 0.000000 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:43:36 2020, MaxMem= 134217728 cpu: 2.8 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598403968229 - DIIS: error= 6.93D-04 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598403968229 IErMin= 1 ErrMin= 6.93D-04 - ErrMax= 6.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 - IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - RMSDP=1.41D-04 MaxDP=1.48D-03 OVMax= 2.38D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598419484017 Delta-E= -0.000015515788 Rises=F Damp=F - DIIS: error= 4.71D-04 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598419484017 IErMin= 2 ErrMin= 4.71D-04 - ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.88D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03 - Coeff-Com: 0.418D+00 0.582D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.416D+00 0.584D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=8.70D-05 MaxDP=1.06D-03 DE=-1.55D-05 OVMax= 1.97D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598417988135 Delta-E= 0.000001495882 Rises=F Damp=F - DIIS: error= 5.17D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -188.598419484017 IErMin= 2 ErrMin= 4.71D-04 - ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.13D-05 - IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 - Coeff-Com: 0.558D-01 0.498D+00 0.446D+00 - Coeff-En: 0.000D+00 0.531D+00 0.469D+00 - Coeff: 0.555D-01 0.498D+00 0.447D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=5.35D-05 MaxDP=5.46D-04 DE= 1.50D-06 OVMax= 1.15D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598427462543 Delta-E= -0.000009474408 Rises=F Damp=F - DIIS: error= 4.94D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598427462543 IErMin= 4 ErrMin= 4.94D-05 - ErrMax= 4.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 1.13D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.967D-02 0.553D-01 0.108D+00 0.846D+00 - Coeff: -0.967D-02 0.553D-01 0.108D+00 0.846D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=4.14D-06 MaxDP=3.64D-05 DE=-9.47D-06 OVMax= 8.89D-05 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598427514327 Delta-E= -0.000000051783 Rises=F Damp=F - DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598427514327 IErMin= 5 ErrMin= 2.19D-06 - ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 5.69D-08 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.896D-03-0.560D-02 0.444D-05 0.345D-01 0.972D+00 - Coeff: -0.896D-03-0.560D-02 0.444D-05 0.345D-01 0.972D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=4.67D-07 MaxDP=4.65D-06 DE=-5.18D-08 OVMax= 9.18D-06 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598427514492 Delta-E= -0.000000000166 Rises=F Damp=F - DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598427514492 IErMin= 6 ErrMin= 1.29D-06 - ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 1.94D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.213D-03-0.239D-02-0.229D-02 0.474D-02 0.354D+00 0.646D+00 - Coeff: -0.213D-03-0.239D-02-0.229D-02 0.474D-02 0.354D+00 0.646D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.24D-07 MaxDP=1.69D-06 DE=-1.66D-10 OVMax= 1.95D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -188.598427514542 Delta-E= -0.000000000050 Rises=F Damp=F - DIIS: error= 4.89D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -188.598427514542 IErMin= 7 ErrMin= 4.89D-07 - ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 7.93D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.461D-04-0.397D-03-0.188D-02-0.379D-02 0.367D-01 0.435D+00 - Coeff-Com: 0.534D+00 - Coeff: 0.461D-04-0.397D-03-0.188D-02-0.379D-02 0.367D-01 0.435D+00 - Coeff: 0.534D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=5.84D-08 MaxDP=7.46D-07 DE=-4.97D-11 OVMax= 9.04D-07 - - Cycle 8 Pass 1 IDiag 1: - E= -188.598427514556 Delta-E= -0.000000000014 Rises=F Damp=F - DIIS: error= 2.66D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -188.598427514556 IErMin= 8 ErrMin= 2.66D-08 - ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-14 BMatP= 1.87D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.124D-04-0.340D-04-0.319D-03-0.886D-03 0.641D-03 0.635D-01 - Coeff-Com: 0.999D-01 0.837D+00 - Coeff: 0.124D-04-0.340D-04-0.319D-03-0.886D-03 0.641D-03 0.635D-01 - Coeff: 0.999D-01 0.837D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=4.10D-09 MaxDP=4.86D-08 DE=-1.41D-11 OVMax= 5.81D-08 - - SCF Done: E(RB3LYP) = -188.598427515 A.U. after 8 cycles - NFock= 8 Conv=0.41D-08 -V/T= 2.0058 - KE= 1.875140479849D+02 PE=-5.597599047526D+02 EE= 1.256250535096D+02 - Leave Link 502 at Mon Jun 22 15:43:39 2020, MaxMem= 134217728 cpu: 9.8 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:43:39 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:43:40 2020, MaxMem= 134217728 cpu: 2.3 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:43:40 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:43:42 2020, MaxMem= 134217728 cpu: 4.0 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 2.61D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.69D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.16D-04 4.94D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.64D-07 1.42D-04. - 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 7.29D-10 9.35D-06. - 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 4.22D-13 3.07D-07. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 54 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:43:47 2020, MaxMem= 134217728 cpu: 15.1 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22448 -19.22295 -10.38050 -1.15998 -1.11907 - Alpha occ. eigenvalues -- -0.56133 -0.51661 -0.51212 -0.51212 -0.36753 - Alpha occ. eigenvalues -- -0.36753 - Alpha virt. eigenvalues -- 0.03305 0.03305 0.08150 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54025 0.74402 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07653 1.08727 - Alpha virt. eigenvalues -- 1.08727 1.29446 1.29446 1.58887 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64771 2.64771 2.70286 - Alpha virt. eigenvalues -- 2.73643 2.73643 3.36657 3.47061 3.47061 - Alpha virt. eigenvalues -- 3.50045 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203628 0.756440 0.751407 - 2 O 0.756440 7.410686 -0.026805 - 3 O 0.751407 -0.026805 7.423603 - Mulliken charges: - 1 - 1 C 0.288525 - 2 O -0.140320 - 3 O -0.148205 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288525 - 2 O -0.140320 - 3 O -0.148205 - APT charges: - 1 - 1 C 1.095538 - 2 O -0.548040 - 3 O -0.547497 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095538 - 2 O -0.548040 - 3 O -0.547497 - Electronic spatial extent (au): = 113.2408 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= -0.0370 Tot= 0.0370 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4450 YY= -14.4450 ZZ= -18.6884 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8289 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0592 XYY= 0.0000 - XXY= 0.0000 XXZ= -0.0224 XZZ= 0.0000 YZZ= 0.0000 - YYZ= -0.0224 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4923 YYYY= -10.4923 ZZZZ= -99.0407 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4974 XXZZ= -17.7488 YYZZ= -17.7488 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802237574357D+01 E-N=-5.597599033934D+02 KE= 1.875140479849D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.791 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:43:47 2020, MaxMem= 134217728 cpu: 1.0 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:43:48 2020, MaxMem= 134217728 cpu: 0.9 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:43:48 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 3.2 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.18066171D-14-2.43336784D-14-1.45451607D-02 - Polarizability= 7.60659750D+00 1.97873410D-15 7.60659750D+00 - 4.22592472D-13-5.60297758D-13 2.14416232D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 0.012387948 - 2 8 0.000000000 0.000000000 -0.006275961 - 3 8 0.000000000 0.000000000 -0.006111987 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012387948 RMS 0.005057506 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141609D+00 - 2 0.000000D+00 0.141609D+00 - 3 0.000000D+00 0.000000D+00 0.193681D+01 - 4 -0.682020D-01 0.000000D+00 0.000000D+00 0.327766D-01 - 5 0.000000D+00 -0.682020D-01 0.000000D+00 0.000000D+00 0.327766D-01 - 6 0.000000D+00 0.000000D+00 -0.992933D+00 0.000000D+00 0.000000D+00 - 7 -0.734071D-01 0.000000D+00 0.000000D+00 0.354254D-01 0.000000D+00 - 8 0.000000D+00 -0.734071D-01 0.000000D+00 0.000000D+00 0.354254D-01 - 9 0.000000D+00 0.000000D+00 -0.943882D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 0.107059D+01 - 7 0.000000D+00 0.379817D-01 - 8 0.000000D+00 0.000000D+00 0.379817D-01 - 9 -0.776617D-01 0.000000D+00 0.000000D+00 0.102154D+01 - Leave Link 716 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 4 IStep= 1. - Leave Link 106 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.6 - (Enter /cluster/apps/gaussian/g09/l301.exe) - Standard basis: CC-pVDZ (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 66 were deleted. - 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions - 11 alpha electrons 11 beta electrons - nuclear repulsion energy 58.0223757436 Hartrees. - IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 - ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 - IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F - Integral buffers will be 131072 words long. - Raffenetti 2 integral format. - Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jun 22 15:43:49 2020, MaxMem= 134217728 cpu: 0.2 - (Enter /cluster/apps/gaussian/g09/l302.exe) - NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - One-electron integrals computed using PRISM. - GSVD: received Info= 1 from GESDD. - NBasis= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 - NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 - Precomputing XC quadrature grid using - IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. - Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 - NSgBfM= 45 45 45 45 45 MxSgAt= 3 MxSgA2= 3. - Leave Link 302 at Mon Jun 22 15:43:50 2020, MaxMem= 134217728 cpu: 1.2 - (Enter /cluster/apps/gaussian/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Jun 22 15:43:50 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l401.exe) - Initial guess from the checkpoint file: "CO2_freq_B3LYP_ccpVDZ.chk" - B after Tr= 0.000000 0.000000 -0.000001 - Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. - Guess basis will be translated and rotated to current coordinates. - JPrj=2 DoOrth=T DoCkMO=T. - Leave Link 401 at Mon Jun 22 15:43:51 2020, MaxMem= 134217728 cpu: 1.8 - (Enter /cluster/apps/gaussian/g09/l502.exe) - Closed shell SCF: - Using DIIS extrapolation, IDIIS= 1040. - Two-electron integral symmetry not used. - Keep R1 ints in memory in canonical form, NReq=1300565. - IVT= 25171 IEndB= 25171 NGot= 134217728 MDV= 133784402 - LenX= 133784402 LenY= 133781936 - Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - Requested convergence on MAX density matrix=1.00D-06. - Requested convergence on energy=1.00D-06. - No special actions if energy rises. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -188.598333329796 - DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -188.598333329796 IErMin= 1 ErrMin= 1.39D-03 - ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05 - IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 1.120 Goal= None Shift= 0.000 - GapD= 1.120 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. - RMSDP=2.82D-04 MaxDP=2.97D-03 OVMax= 4.76D-03 - - Cycle 2 Pass 1 IDiag 1: - E= -188.598395391797 Delta-E= -0.000062062001 Rises=F Damp=F - DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -188.598395391797 IErMin= 2 ErrMin= 1.21D-03 - ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 7.53D-05 - IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 - Coeff-Com: 0.418D+00 0.582D+00 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: 0.413D+00 0.587D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.75D-04 MaxDP=2.14D-03 DE=-6.21D-05 OVMax= 3.95D-03 - - Cycle 3 Pass 1 IDiag 1: - E= -188.598388654966 Delta-E= 0.000006736831 Rises=F Damp=F - DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 2 EnMin= -188.598395391797 IErMin= 3 ErrMin= 1.15D-03 - ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-05 BMatP= 4.52D-05 - IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 - Coeff-Com: 0.558D-01 0.500D+00 0.444D+00 - Coeff-En: 0.000D+00 0.534D+00 0.466D+00 - Coeff: 0.552D-01 0.500D+00 0.444D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.08D-04 MaxDP=1.10D-03 DE= 6.74D-06 OVMax= 2.32D-03 - - Cycle 4 Pass 1 IDiag 1: - E= -188.598427308626 Delta-E= -0.000038653660 Rises=F Damp=F - DIIS: error= 9.62D-05 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -188.598427308626 IErMin= 4 ErrMin= 9.62D-05 - ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 4.52D-05 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.967D-02 0.562D-01 0.107D+00 0.846D+00 - Coeff: -0.967D-02 0.562D-01 0.107D+00 0.846D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=8.24D-06 MaxDP=7.04D-05 DE=-3.87D-05 OVMax= 1.77D-04 - - Cycle 5 Pass 1 IDiag 1: - E= -188.598427513636 Delta-E= -0.000000205010 Rises=F Damp=F - DIIS: error= 5.62D-06 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -188.598427513636 IErMin= 5 ErrMin= 5.62D-06 - ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-10 BMatP= 2.25D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.894D-03-0.559D-02-0.231D-04 0.343D-01 0.972D+00 - Coeff: -0.894D-03-0.559D-02-0.231D-04 0.343D-01 0.972D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=9.37D-07 MaxDP=8.96D-06 DE=-2.05D-07 OVMax= 1.84D-05 - - Cycle 6 Pass 1 IDiag 1: - E= -188.598427514289 Delta-E= -0.000000000653 Rises=F Damp=F - DIIS: error= 2.57D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -188.598427514289 IErMin= 6 ErrMin= 2.57D-06 - ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.73D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.233D-03-0.252D-02-0.223D-02 0.561D-02 0.375D+00 0.624D+00 - Coeff: -0.233D-03-0.252D-02-0.223D-02 0.561D-02 0.375D+00 0.624D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=2.55D-07 MaxDP=3.22D-06 DE=-6.53D-10 OVMax= 4.23D-06 - - Cycle 7 Pass 1 IDiag 1: - E= -188.598427514495 Delta-E= -0.000000000206 Rises=F Damp=F - DIIS: error= 9.67D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -188.598427514495 IErMin= 7 ErrMin= 9.67D-07 - ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-11 BMatP= 3.29D-10 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.482D-04-0.392D-03-0.188D-02-0.385D-02 0.344D-01 0.423D+00 - Coeff-Com: 0.549D+00 - Coeff: 0.482D-04-0.392D-03-0.188D-02-0.385D-02 0.344D-01 0.423D+00 - Coeff: 0.549D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=1.20D-07 MaxDP=1.59D-06 DE=-2.06D-10 OVMax= 1.80D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -188.598427514556 Delta-E= -0.000000000061 Rises=F Damp=F - DIIS: error= 2.24D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -188.598427514556 IErMin= 8 ErrMin= 2.24D-08 - ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 7.98D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: 0.731D-05-0.281D-05-0.136D-03-0.516D-03-0.209D-02 0.232D-01 - Coeff-Com: 0.407D-01 0.939D+00 - Coeff: 0.731D-05-0.281D-05-0.136D-03-0.516D-03-0.209D-02 0.232D-01 - Coeff: 0.407D-01 0.939D+00 - Gap= 0.401 Goal= None Shift= 0.000 - RMSDP=5.18D-09 MaxDP=5.24D-08 DE=-6.05D-11 OVMax= 6.47D-08 - - SCF Done: E(RB3LYP) = -188.598427515 A.U. after 8 cycles - NFock= 8 Conv=0.52D-08 -V/T= 2.0058 - KE= 1.875140477624D+02 PE=-5.597599050699D+02 EE= 1.256250540494D+02 - Leave Link 502 at Mon Jun 22 15:43:54 2020, MaxMem= 134217728 cpu: 10.4 - (Enter /cluster/apps/gaussian/g09/l801.exe) - DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 - Range of M.O.s used for correlation: 1 42 - NBasis= 42 NAE= 11 NBE= 11 NFC= 0 NFV= 0 - NROrb= 42 NOA= 11 NOB= 11 NVA= 31 NVB= 31 - Leave Link 801 at Mon Jun 22 15:43:54 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l1101.exe) - Using compressed storage, NAtomX= 3. - Will process 4 centers per pass. - Leave Link 1101 at Mon Jun 22 15:43:55 2020, MaxMem= 134217728 cpu: 2.2 - (Enter /cluster/apps/gaussian/g09/l1102.exe) - Symmetrizing basis deriv contribution to polar: - IMax=3 JMax=2 DiffMx= 0.00D+00 - Leave Link 1102 at Mon Jun 22 15:43:55 2020, MaxMem= 134217728 cpu: 0.3 - (Enter /cluster/apps/gaussian/g09/l1110.exe) - Forming Gx(P) for the SCF density, NAtomX= 3. - Integral derivatives from FoFJK, PRISM(SPDF). - Do as many integral derivatives as possible in FoFJK. - G2DrvN: MDV= 134217600. - G2DrvN: will do 4 centers at a time, making 1 passes. - Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. - FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - End of G2Drv F.D. properties file 721 does not exist. - End of G2Drv F.D. properties file 722 does not exist. - End of G2Drv F.D. properties file 788 does not exist. - Leave Link 1110 at Mon Jun 22 15:43:57 2020, MaxMem= 134217728 cpu: 3.9 - (Enter /cluster/apps/gaussian/g09/l1002.exe) - Minotr: Closed shell wavefunction. - IDoAtm=111 - Direct CPHF calculation. - Differentiating once with respect to electric field. - with respect to dipole field. - Differentiating once with respect to nuclear coordinates. - Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. - Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. - NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. - MDV= 134217652 using IRadAn= 4. - Generate precomputed XC quadrature information. - Keep R1 ints in memory in canonical form, NReq=1274924. - FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Solving linear equations simultaneously, MaxMat= 0. - There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. - 9 vectors produced by pass 0 Test12= 2.84D-15 8.33D-09 XBig12= 2.58D+01 2.76D+00. - AX will form 9 AO Fock derivatives at one time. - 9 vectors produced by pass 1 Test12= 2.84D-15 8.33D-09 XBig12= 9.36D+00 1.43D+00. - 9 vectors produced by pass 2 Test12= 2.84D-15 8.33D-09 XBig12= 3.69D-02 7.18D-02. - 9 vectors produced by pass 3 Test12= 2.84D-15 8.33D-09 XBig12= 1.16D-04 4.94D-03. - 9 vectors produced by pass 4 Test12= 2.84D-15 8.33D-09 XBig12= 1.64D-07 1.42D-04. - 7 vectors produced by pass 5 Test12= 2.84D-15 8.33D-09 XBig12= 7.29D-10 9.35D-06. - 2 vectors produced by pass 6 Test12= 2.84D-15 8.33D-09 XBig12= 4.22D-13 3.07D-07. - InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 - Solved reduced A of dimension 54 with 9 vectors. - FullF1: Do perturbations 1 to 3. - Isotropic polarizability for W= 0.000000 12.22 Bohr**3. - End of Minotr F.D. properties file 721 does not exist. - End of Minotr F.D. properties file 722 does not exist. - End of Minotr F.D. properties file 788 does not exist. - Leave Link 1002 at Mon Jun 22 15:44:01 2020, MaxMem= 134217728 cpu: 13.6 - (Enter /cluster/apps/gaussian/g09/l601.exe) - Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - - ********************************************************************** - - Population analysis using the SCF density. - - ********************************************************************** - - Alpha occ. eigenvalues -- -19.22448 -19.22295 -10.38050 -1.15998 -1.11907 - Alpha occ. eigenvalues -- -0.56133 -0.51661 -0.51212 -0.51212 -0.36753 - Alpha occ. eigenvalues -- -0.36753 - Alpha virt. eigenvalues -- 0.03305 0.03305 0.08150 0.34268 0.41443 - Alpha virt. eigenvalues -- 0.41443 0.54025 0.74402 0.83045 0.86775 - Alpha virt. eigenvalues -- 0.86775 1.03934 1.03934 1.07653 1.08727 - Alpha virt. eigenvalues -- 1.08727 1.29446 1.29446 1.58887 2.03183 - Alpha virt. eigenvalues -- 2.52072 2.52072 2.64771 2.64771 2.70286 - Alpha virt. eigenvalues -- 2.73643 2.73643 3.36657 3.47061 3.47061 - Alpha virt. eigenvalues -- 3.50045 - Condensed to atoms (all electrons): - 1 2 3 - 1 C 4.203628 0.751407 0.756440 - 2 O 0.751407 7.423603 -0.026805 - 3 O 0.756440 -0.026805 7.410686 - Mulliken charges: - 1 - 1 C 0.288525 - 2 O -0.148205 - 3 O -0.140320 - Sum of Mulliken charges = 0.00000 - Mulliken charges with hydrogens summed into heavy atoms: - 1 - 1 C 0.288525 - 2 O -0.148205 - 3 O -0.140320 - APT charges: - 1 - 1 C 1.095538 - 2 O -0.547497 - 3 O -0.548040 - Sum of APT charges = 0.00000 - APT charges with hydrogens summed into heavy atoms: - 1 - 1 C 1.095538 - 2 O -0.547497 - 3 O -0.548040 - Electronic spatial extent (au): = 113.2408 - Charge= 0.0000 electrons - Dipole moment (field-independent basis, Debye): - X= 0.0000 Y= 0.0000 Z= 0.0370 Tot= 0.0370 - Quadrupole moment (field-independent basis, Debye-Ang): - XX= -14.4450 YY= -14.4450 ZZ= -18.6884 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Traceless Quadrupole moment (field-independent basis, Debye-Ang): - XX= 1.4145 YY= 1.4145 ZZ= -2.8289 - XY= 0.0000 XZ= 0.0000 YZ= 0.0000 - Octapole moment (field-independent basis, Debye-Ang**2): - XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0592 XYY= 0.0000 - XXY= 0.0000 XXZ= 0.0224 XZZ= 0.0000 YZZ= 0.0000 - YYZ= 0.0224 XYZ= 0.0000 - Hexadecapole moment (field-independent basis, Debye-Ang**3): - XXXX= -10.4923 YYYY= -10.4923 ZZZZ= -99.0407 XXXY= 0.0000 - XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 - ZZZY= 0.0000 XXYY= -3.4974 XXZZ= -17.7488 YYZZ= -17.7488 - XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 - N-N= 5.802237574357D+01 E-N=-5.597599029112D+02 KE= 1.875140477624D+02 - Exact polarizability: 7.607 0.000 7.607 0.000 0.000 21.442 - Approx polarizability: 9.661 0.000 9.661 0.000 0.000 45.791 - No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 1.2 - (Enter /cluster/apps/gaussian/g09/l701.exe) - Compute integral second derivatives. - ... and contract with generalized density number 0. - Leave Link 701 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l702.exe) - L702 exits ... SP integral derivatives will be done elsewhere. - Leave Link 702 at Mon Jun 22 15:44:02 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l703.exe) - Compute integral second derivatives, UseDBF=F ICtDFT= 0. - Integral derivatives from FoFJK, PRISM(SPDF). - Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. - FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F - IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. - FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 - NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 - NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Symmetry not used in FoFCou. - Leave Link 703 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 2.8 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.86916380D-14-2.79210895D-15 1.45451978D-02 - Polarizability= 7.60659759D+00-7.14592146D-15 7.60659759D+00 - -2.44859571D-13 2.72283474D-14 2.14416233D+01 - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 -0.012387936 - 2 8 0.000000000 0.000000000 0.006111998 - 3 8 0.000000000 0.000000000 0.006275939 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.012387936 RMS 0.005057501 - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.141609D+00 - 2 0.000000D+00 0.141609D+00 - 3 0.000000D+00 0.000000D+00 0.193681D+01 - 4 -0.734071D-01 0.000000D+00 0.000000D+00 0.379817D-01 - 5 0.000000D+00 -0.734071D-01 0.000000D+00 0.000000D+00 0.379817D-01 - 6 0.000000D+00 0.000000D+00 -0.943882D+00 0.000000D+00 0.000000D+00 - 7 -0.682019D-01 0.000000D+00 0.000000D+00 0.354254D-01 0.000000D+00 - 8 0.000000D+00 -0.682019D-01 0.000000D+00 0.000000D+00 0.354254D-01 - 9 0.000000D+00 0.000000D+00 -0.992933D+00 0.000000D+00 0.000000D+00 - 6 7 8 9 - 6 0.102154D+01 - 7 0.000000D+00 0.327766D-01 - 8 0.000000D+00 0.000000D+00 0.327766D-01 - 9 -0.776617D-01 0.000000D+00 0.000000D+00 0.107059D+01 - Leave Link 716 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 0.1 - (Enter /cluster/apps/gaussian/g09/l106.exe) - NDeriv= 4 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 - Re-enter D2Numr: Normal Mode= 4 IStep= 2. - Max difference between Dipole analytic and numerical normal mode 1st derivatives: - I= 3 ID= 4 Difference= 5.4386906947D-06 - Max difference between Dipole analytic and numerical normal mode 2nd derivatives: - I= 3 ID= 4 Difference= 1.0311179508D-04 - Final third derivatives: - 1 2 3 4 - 1 0.000000D+00 0.000000D+00 0.117578D+00 0.000000D+00 - 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 3 0.000000D+00 0.000000D+00 0.117578D+00 0.000000D+00 - 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 6 0.000000D+00 0.000000D+00 -0.135564D+01 0.000000D+00 - 7 0.000000D+00 0.000000D+00 -0.587891D-01 0.137722D+00 - 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 9 0.000000D+00 -0.137696D+00 0.000000D+00 0.000000D+00 - 10 0.000000D+00 0.000000D+00 0.744200D-01 -0.137722D+00 - 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 12 0.000000D+00 0.000000D+00 -0.587891D-01 0.137722D+00 - 13 -0.137696D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 15 0.000000D+00 0.000000D+00 0.744200D-01 -0.137722D+00 - 16 0.000000D+00 -0.112546D+00 0.000000D+00 0.000000D+00 - 17 -0.112546D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 18 0.000000D+00 0.000000D+00 0.677820D+00 -0.129784D+01 - 19 0.000000D+00 0.125121D+00 0.000000D+00 0.000000D+00 - 20 0.125121D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 21 0.000000D+00 0.000000D+00 -0.705885D+00 0.129784D+01 - 22 0.000000D+00 0.000000D+00 -0.587891D-01 -0.137723D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.137696D+00 0.000000D+00 0.000000D+00 - 25 0.000000D+00 0.000000D+00 -0.156309D-01 0.000000D+00 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 -0.125751D-01 0.000000D+00 0.000000D+00 - 28 0.000000D+00 0.000000D+00 0.744200D-01 0.137723D+00 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 0.000000D+00 0.000000D+00 -0.587891D-01 -0.137723D+00 - 31 0.137696D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 33 0.000000D+00 0.000000D+00 -0.156309D-01 0.000000D+00 - 34 -0.125751D-01 0.000000D+00 0.000000D+00 0.000000D+00 - 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 36 0.000000D+00 0.000000D+00 0.744200D-01 0.137723D+00 - 37 0.000000D+00 0.112546D+00 0.000000D+00 0.000000D+00 - 38 0.112546D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 39 0.000000D+00 0.000000D+00 0.677820D+00 0.129784D+01 - 40 0.000000D+00 0.125751D-01 0.000000D+00 0.000000D+00 - 41 0.125751D-01 0.000000D+00 0.000000D+00 0.000000D+00 - 42 0.000000D+00 0.000000D+00 0.280654D-01 0.000000D+00 - 43 0.000000D+00 -0.125121D+00 0.000000D+00 0.000000D+00 - 44 -0.125121D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 45 0.000000D+00 0.000000D+00 -0.705885D+00 -0.129784D+01 - Diagonal nuclear 4th derivatives (NAt3,NDervN): - 1 2 3 4 - 1 0.310189D-01 0.933992D-01 -0.116155D+00 -0.501230D+00 - 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 3 0.933992D-01 0.310189D-01 -0.116155D+00 -0.501230D+00 - 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 6 -0.500998D+00 -0.500998D+00 0.729715D+00 0.254947D+01 - 7 -0.155095D-01 -0.466996D-01 0.580777D-01 0.250611D+00 - 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 9 0.000000D+00 -0.158772D-05 0.000000D+00 0.000000D+00 - 10 0.163331D-01 0.530322D-01 -0.656839D-01 -0.246184D+00 - 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 12 -0.466996D-01 -0.155095D-01 0.580777D-01 0.250611D+00 - 13 -0.158646D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 15 0.530322D-01 0.163331D-01 -0.656839D-01 -0.246184D+00 - 16 0.000000D+00 -0.467625D-05 0.000000D+00 0.000000D+00 - 17 -0.467657D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 18 0.250499D+00 0.250499D+00 -0.364858D+00 -0.127475D+01 - 19 0.000000D+00 0.313196D-05 0.000000D+00 0.000000D+00 - 20 0.313219D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 21 -0.231770D+00 -0.231770D+00 0.378794D+00 0.130598D+01 - 22 -0.155095D-01 -0.466996D-01 0.580777D-01 0.250620D+00 - 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 24 0.000000D+00 0.158793D-05 0.000000D+00 0.000000D+00 - 25 -0.823703D-03 -0.633263D-02 0.760616D-02 -0.442672D-02 - 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 27 0.000000D+00 0.154421D-05 0.000000D+00 0.000000D+00 - 28 0.163331D-01 0.530322D-01 -0.656839D-01 -0.246193D+00 - 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 30 -0.466996D-01 -0.155095D-01 0.580777D-01 0.250620D+00 - 31 0.158686D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 33 -0.633263D-02 -0.823704D-03 0.760616D-02 -0.442672D-02 - 34 0.154436D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 - 36 0.530322D-01 0.163332D-01 -0.656839D-01 -0.246193D+00 - 37 0.000000D+00 0.467641D-05 0.000000D+00 0.000000D+00 - 38 0.467668D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 39 0.250499D+00 0.250499D+00 -0.364858D+00 -0.127472D+01 - 40 0.000000D+00 -0.154422D-05 0.000000D+00 0.000000D+00 - 41 -0.154579D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 42 -0.187291D-01 -0.187291D-01 -0.139360D-01 -0.312314D-01 - 43 0.000000D+00 -0.313207D-05 0.000000D+00 0.000000D+00 - 44 -0.313091D-05 0.000000D+00 0.000000D+00 0.000000D+00 - 45 -0.231770D+00 -0.231770D+00 0.378794D+00 0.130595D+01 - Numerical forces: - 1 - 1 0.000000D+00 - 2 0.000000D+00 - 3 -0.399549D-05 - 4 0.000000D+00 - FinFTb: IFil= 1 IFilD= 777 LTop= 1 LFil= 485 LTop1= 0 IMask= 1 - FinFTb: IFil= 2 IFilD= 782 LTop= 1 LFil= 121 LTop1= 0 IMask= 1 - Leave Link 106 at Mon Jun 22 15:44:03 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l716.exe) - Dipole = 2.15263210D-16-1.16600984D-16 6.66133815D-16 - Polarizability= 7.60662689D+00-3.99680289D-15 7.60662689D+00 - -4.66293670D-15-1.11022302D-14 2.14418365D+01 - Full mass-weighted force constant matrix: - Low frequencies --- -2.2429 -2.2429 0.0016 0.0021 0.0021 655.0381 - Low frequencies --- 655.0381 1362.3802 2421.4575 - Diagonal vibrational polarizability: - 1.7972359 1.7972359 2.6508017 - Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering - activities (A**4/AMU), depolarization ratios for plane and unpolarized - incident light, reduced masses (AMU), force constants (mDyne/A), - and normal coordinates: - 1 2 3 - PIU PIU SGG - Frequencies -- 655.0381 655.0381 1362.3802 - Red. masses -- 12.8774 12.8774 15.9949 - Frc consts -- 3.2554 3.2554 17.4916 - IR Inten -- 28.6553 28.6553 0.0000 - Atom AN X Y Z X Y Z X Y Z - 1 6 -0.09 0.88 0.00 0.88 0.09 0.00 0.00 0.00 0.00 - 2 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 0.71 - 3 8 0.03 -0.33 0.00 -0.33 -0.03 0.00 0.00 0.00 -0.71 - 4 - SGU - Frequencies -- 2421.4575 - Red. masses -- 12.8774 - Frc consts -- 44.4868 - IR Inten -- 577.5610 - Atom AN X Y Z - 1 6 0.00 0.00 0.88 - 2 8 0.00 0.00 -0.33 - 3 8 0.00 0.00 -0.33 - - ------------------- - - Thermochemistry - - ------------------- - Temperature 298.150 Kelvin. Pressure 1.00000 Atm. - Atom 1 has atomic number 6 and mass 12.00000 - Atom 2 has atomic number 8 and mass 15.99491 - Atom 3 has atomic number 8 and mass 15.99491 - Molecular mass: 43.98983 amu. - Principal axes and moments of inertia in atomic units: - 1 2 3 - Eigenvalues -- 0.00000 155.68484 155.68484 - X 0.00000 0.99817 -0.06050 - Y 0.00000 0.06050 0.99817 - Z 1.00000 0.00000 0.00000 - This molecule is a prolate symmetric top. - Rotational symmetry number 2. - Rotational temperature (Kelvin) 0.55634 - Rotational constant (GHZ): 11.592273 - Zero-point vibrational energy 30468.4 (Joules/Mol) - 7.28212 (Kcal/Mol) - Vibrational temperatures: 942.45 942.45 1960.16 3483.93 - (Kelvin) - - Zero-point correction= 0.011605 (Hartree/Particle) - Thermal correction to Energy= 0.014238 - Thermal correction to Enthalpy= 0.015182 - Thermal correction to Gibbs Free Energy= -0.009105 - Sum of electronic and zero-point Energies= -188.586862 - Sum of electronic and thermal Energies= -188.584229 - Sum of electronic and thermal Enthalpies= -188.583285 - Sum of electronic and thermal Free Energies= -188.607572 - - E (Thermal) CV S - KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin - Total 8.935 6.926 51.117 - Electronic 0.000 0.000 0.000 - Translational 0.889 2.981 37.270 - Rotational 0.592 1.987 13.097 - Vibrational 7.453 1.958 0.749 - Q Log10(Q) Ln(Q) - Total Bot 0.154153D+05 4.187953 9.643118 - Total V=0 0.335563D+10 9.525774 21.933906 - Vib (Bot) 0.501655D-05 -5.299594 -12.202767 - Vib (V=0) 0.109201D+01 0.038227 0.088020 - Electronic 0.100000D+01 0.000000 0.000000 - Translational 0.114679D+08 7.059484 16.255062 - Rotational 0.267956D+03 2.428064 5.590824 - - CO2 geometry optimization B3LYP/cc - -pVDZ - IR Spectrum - - 2 1 - 4 3 6 - 2 6 5 - 1 2 5 - - X X - X X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - X - - ***** Axes restored to original set ***** - ------------------------------------------------------------------- - Center Atomic Forces (Hartrees/Bohr) - Number Number X Y Z - ------------------------------------------------------------------- - 1 6 0.000000000 0.000000000 0.000000000 - 2 8 0.000002920 0.000001813 -0.000000988 - 3 8 -0.000002920 -0.000001813 0.000000988 - ------------------------------------------------------------------- - Cartesian Forces: Max 0.000002920 RMS 0.000001686 - Z-matrix is all fixed cartesians, so copy forces. - Force constants in Cartesian coordinates: - 1 2 3 4 5 - 1 0.133814D+01 - 2 0.742759D+00 0.602806D+00 - 3 -0.405021D+00 -0.251439D+00 0.278807D+00 - 4 -0.669072D+00 -0.371379D+00 0.202511D+00 0.709034D+00 - 5 -0.371379D+00 -0.301403D+00 0.125720D+00 0.418181D+00 0.295032D+00 - 6 0.202511D+00 0.125720D+00 -0.139403D+00 -0.228031D+00 -0.141563D+00 - 7 -0.669072D+00 -0.371379D+00 0.202511D+00 -0.399623D-01 -0.468015D-01 - 8 -0.371379D+00 -0.301403D+00 0.125720D+00 -0.468015D-01 0.637157D-02 - 9 0.202511D+00 0.125720D+00 -0.139403D+00 0.255206D-01 0.158433D-01 - 6 7 8 9 - 6 0.112616D+00 - 7 0.255206D-01 0.709034D+00 - 8 0.158433D-01 0.418181D+00 0.295032D+00 - 9 0.267869D-01 -0.228031D+00 -0.141563D+00 0.112616D+00 - Leave Link 716 at Mon Jun 22 15:44:04 2020, MaxMem= 134217728 cpu: 1.1 - (Enter /cluster/apps/gaussian/g09/l717.exe) - ********************************************************************** Second-order Perturbative Anharmonic Analysis @@ -4115,147 +648,3 @@ SCF-CI 4(1) 2(1) 2017.418 1967.434 19.43087405 4(1) 3(1) 1310.076 1282.699 0.00000000 - Leave Link 717 at Mon Jun 22 15:44:04 2020, MaxMem= 134217728 cpu: 0.7 - (Enter /cluster/apps/gaussian/g09/l103.exe) - - GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad - Berny optimization. - Search for a local minimum. - Step number 1 out of a maximum of 2 - All quantities printed in internal units (Hartrees-Bohrs-Radians) - Second derivative matrix not updated -- analytic derivatives used. - The second derivative matrix: - X1 Y1 Z1 X2 Y2 - X1 1.33814 - Y1 0.74276 0.60281 - Z1 -0.40502 -0.25144 0.27881 - X2 -0.66907 -0.37138 0.20251 0.70903 - Y2 -0.37138 -0.30140 0.12572 0.41818 0.29503 - Z2 0.20251 0.12572 -0.13940 -0.22803 -0.14156 - 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.14130495,0.21370903,0.64239667,0.15261864,0.34424534,0.21370903,0.134 - 07662,-0.35029465,-0.21746447,-0.12760211,-0.76627650,-0.63129368,0.34 - 424026,-0.02229655,-0.01109367,0.00604931,0.78857304,-0.63129368,-0.14 - 129019,0.21370588,-0.01109367,-0.01131372,0.00375544,0.64238736,0.1526 - 0389,0.34424027,0.21370588,0.13408732,0.00604930,0.00375543,-0.0064745 - 4,-0.35028958,-0.21746132,-0.12761281\\@ - - - ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. - - -- BYRON - Job cpu time: 0 days 0 hours 6 minutes 33.8 seconds. - File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 38 Scr= 1 - Normal termination of Gaussian 09 at Mon Jun 22 15:44:05 2020. From 2d0b4ae052d790b283b61b81d000a708c2acf1a8 Mon Sep 17 00:00:00 2001 From: Manoel Marques Date: Thu, 3 Sep 2020 19:04:56 -0400 Subject: [PATCH 41/50] Fix mypy, lint, spell --- .pylintdict | 13 +++++++++++++ .../chemistry/components/variational_forms/uvcc.py | 13 +++++++------ .../drivers/gaussiand/gaussian_log_driver.py | 4 ++-- .../drivers/gaussiand/gaussian_log_result.py | 6 +++--- 4 files changed, 25 insertions(+), 11 deletions(-) diff --git a/.pylintdict b/.pylintdict index 029fac1bfa..6b2b17313d 100644 --- a/.pylintdict +++ b/.pylintdict @@ -54,6 +54,7 @@ bmod bohr bool boolean +bosonic bpa brassard bravyi @@ -65,6 +66,7 @@ ccx cdf cdot ceil +chc chernoff chu chuang's @@ -156,6 +158,7 @@ ecc eckstein ee eigen +eigenenergies eigensolver eigensolvers eigenstate @@ -302,6 +305,7 @@ izaac jac jacobian jb +jcf ji jl jordan @@ -329,6 +333,7 @@ len leq lhs libname +Libor lih lijh lin @@ -359,6 +364,7 @@ maxfun maxima maxiter maxiters +McArdle mccluskey mct mdl @@ -432,6 +438,7 @@ observables oe oi ok +Ollitrault onee online onwards @@ -522,6 +529,7 @@ quantile quantized quantumcircuit quantumregister +quartic qubit qubitization qubits @@ -681,17 +689,22 @@ upperbound username usr utils +uvcc vals varform variational vartype vazirani +vecs +Veis vertices +vibrational ville visualisation vqc vqe vqe's +vscf watrous's wavefunction wavefunctions diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 3f3114b775..05d806b5fb 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -15,7 +15,7 @@ import logging import sys -from typing import Optional, List, Tuple, Union +from typing import Optional, List, Tuple, Union, cast import numpy as np @@ -77,7 +77,8 @@ def __init__(self, num_qubits: int, self._qubit_mapping = qubit_mapping self._num_time_slices = num_time_slices if excitations is None: - self._excitations = UVCC.compute_excitation_lists(basis, degrees) + self._excitations = \ + cast(List[List[List[int]]], UVCC.compute_excitation_lists(basis, degrees)) else: self._excitations = excitations @@ -101,7 +102,7 @@ def _build_hopping_operators(self): return hopping_ops, num_parameters @staticmethod - def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: str) \ + def _build_hopping_operator(index: List[List[int]], basis: List[int], qubit_mapping: str) \ -> WeightedPauliOperator: """ Builds a hopping operator given the list of indices (index) that is a single, a double @@ -119,7 +120,7 @@ def _build_hopping_operator(index: List[int], basis: List[int], qubit_mapping: s """ degree = len(index) - hml = [] + hml = [] # type: List[List] for _ in range(degree): hml.append([]) @@ -223,7 +224,7 @@ def compute_excitation_lists(basis: List[int], degrees: List[int]) -> List[List[ ValueError: If excitation degree is greater than size of basis """ - excitation_list = [] + excitation_list = [] # type: List[List[int]] def combine_modes(modes, tmp, results, degree): @@ -245,7 +246,7 @@ def indexes(excitations, results, modes, n, basis): raise ValueError('The degree of excitation cannot be ' 'greater than the number of modes') - combined_modes = [] + combined_modes = [] # type: List modes = [] for i in range(len(basis)): modes.append(i) diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py index 94e0e8a312..565208c3c3 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py @@ -97,11 +97,11 @@ def _run_g16(cfg: str) -> GaussianLogResult: process = Popen(GAUSSIAN_16, stdin=PIPE, stdout=PIPE, universal_newlines=True) stdout, _ = process.communicate(cfg) process.wait() - except Exception: + except Exception as ex: if process is not None: process.kill() - raise QiskitChemistryError('{} run has failed'.format(GAUSSIAN_16_DESC)) + raise QiskitChemistryError('{} run has failed'.format(GAUSSIAN_16_DESC)) from ex if process.returncode != 0: errmsg = "" diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index e4c34cbd47..fa8627beaa 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -194,7 +194,7 @@ def a_to_h_numbering(self) -> Dict[str, int]: @staticmethod def _multinomial(indices: List[int]) -> float: # For a given list of integers, computes the associated multinomial - tmp = set(indices) # Set of uniques indices + tmp = set(indices) # Set of unique indices multinomial = 1 for val in tmp: count = indices.count(val) @@ -307,8 +307,8 @@ def compute_harmonic_modes(self, num_modals: int, truncation_order: int = 3, class to be mapped to a qubit hamiltonian. Args: num_modals: number of modals per mode - truncation_order: where is the Hamiltonian expansion trunctation (1 for having only - 1-body terms, 2 for having on 1- and 2-body terms...) + truncation_order: where is the Hamiltonian expansion truncation (1 for having only + 1-body terms, 2 for having on 1- and 2-body terms...) threshold: the matrix elements of value below this threshold are discarded Returns: From fca40fbb2af743c50f51e686370b7f8b5ca37281 Mon Sep 17 00:00:00 2001 From: Manoel Marques Date: Thu, 3 Sep 2020 19:12:07 -0400 Subject: [PATCH 42/50] Remove utf8 headers --- qiskit/chemistry/bosonic_operator.py | 2 -- qiskit/chemistry/components/initial_states/vscf.py | 2 -- qiskit/chemistry/components/variational_forms/chc.py | 2 -- qiskit/chemistry/components/variational_forms/uvcc.py | 2 -- qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py | 2 -- qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py | 2 -- test/chemistry/test_bosonic_operator.py | 2 -- test/chemistry/test_chc_vscf.py | 2 -- test/chemistry/test_driver_gaussian_log.py | 2 -- test/chemistry/test_harmonic_integrals.py | 2 -- test/chemistry/test_initial_state_vscf.py | 2 -- test/chemistry/test_uvcc_vscf.py | 2 -- 12 files changed, 24 deletions(-) diff --git a/qiskit/chemistry/bosonic_operator.py b/qiskit/chemistry/bosonic_operator.py index afff699d8b..cafadb302a 100644 --- a/qiskit/chemistry/bosonic_operator.py +++ b/qiskit/chemistry/bosonic_operator.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/qiskit/chemistry/components/initial_states/vscf.py b/qiskit/chemistry/components/initial_states/vscf.py index 9b03d77f9a..04869eb306 100644 --- a/qiskit/chemistry/components/initial_states/vscf.py +++ b/qiskit/chemistry/components/initial_states/vscf.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 2b2446eed6..5fb41f45bd 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index 05d806b5fb..e13a6b3371 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py index 565208c3c3..d1e445c938 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index fa8627beaa..2a366275a7 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/test/chemistry/test_bosonic_operator.py b/test/chemistry/test_bosonic_operator.py index 68877e8884..080cf5b24e 100644 --- a/test/chemistry/test_bosonic_operator.py +++ b/test/chemistry/test_bosonic_operator.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2018, 2020. diff --git a/test/chemistry/test_chc_vscf.py b/test/chemistry/test_chc_vscf.py index 78e1f97c4a..7de5dcbf1c 100644 --- a/test/chemistry/test_chc_vscf.py +++ b/test/chemistry/test_chc_vscf.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2019, 2020. diff --git a/test/chemistry/test_driver_gaussian_log.py b/test/chemistry/test_driver_gaussian_log.py index 77a588cd8e..84f6b5c74d 100644 --- a/test/chemistry/test_driver_gaussian_log.py +++ b/test/chemistry/test_driver_gaussian_log.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2020. diff --git a/test/chemistry/test_harmonic_integrals.py b/test/chemistry/test_harmonic_integrals.py index 3bdd2eeb78..2efc8ded63 100644 --- a/test/chemistry/test_harmonic_integrals.py +++ b/test/chemistry/test_harmonic_integrals.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2018, 2020. diff --git a/test/chemistry/test_initial_state_vscf.py b/test/chemistry/test_initial_state_vscf.py index 8059f9ff37..c5eb7537bc 100644 --- a/test/chemistry/test_initial_state_vscf.py +++ b/test/chemistry/test_initial_state_vscf.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2018, 2020. diff --git a/test/chemistry/test_uvcc_vscf.py b/test/chemistry/test_uvcc_vscf.py index a86e6179c2..62f004911b 100644 --- a/test/chemistry/test_uvcc_vscf.py +++ b/test/chemistry/test_uvcc_vscf.py @@ -1,5 +1,3 @@ -# -*- coding: utf-8 -*- - # This code is part of Qiskit. # # (C) Copyright IBM 2019, 2020. From 58cf0a3b52617e07239d9fb34657b2deaa89a183 Mon Sep 17 00:00:00 2001 From: Manoel Marques Date: Thu, 3 Sep 2020 19:48:00 -0400 Subject: [PATCH 43/50] fix spelling --- .pylintdict | 1 + qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py | 3 ++- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/.pylintdict b/.pylintdict index 6b2b17313d..b4c87d90ac 100644 --- a/.pylintdict +++ b/.pylintdict @@ -381,6 +381,7 @@ minwidth mitarai mle moc +modals mohij mohijkl mol diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py index 2a366275a7..403fe80c7d 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_result.py @@ -200,7 +200,7 @@ def _multinomial(indices: List[int]) -> float: return multinomial def _process_entry_indices(self, entry: List[Union[str, float]]) -> List[int]: - # a2h gives us say '3a' -> 1, '3b' -> 2 etc. The H values can be 1 thru 4 + # a2h gives us say '3a' -> 1, '3b' -> 2 etc. The H values can be 1 through 4 # but we want them numbered in reverse order so the 'a2h_vals + 1 - a2h[x]' # takes care of this a2h = self.a_to_h_numbering @@ -303,6 +303,7 @@ def compute_harmonic_modes(self, num_modals: int, truncation_order: int = 3, This prepares an array object representing a bosonic hamiltonian expressed in the harmonic basis. This object can directly be given to the BosonicOperator class to be mapped to a qubit hamiltonian. + Args: num_modals: number of modals per mode truncation_order: where is the Hamiltonian expansion truncation (1 for having only From 6a3298f23bec98787144c8996c45addb00d8c209 Mon Sep 17 00:00:00 2001 From: Manoel Marques Date: Thu, 10 Sep 2020 17:02:26 -0400 Subject: [PATCH 44/50] fix lint --- .../components/variational_forms/uvcc.py | 2 +- .../drivers/gaussiand/gaussian_log_driver.py | 60 +++---------------- 2 files changed, 9 insertions(+), 53 deletions(-) diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index e13a6b3371..be829fc648 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -131,7 +131,7 @@ def _build_hopping_operator(index: List[List[int]], basis: List[int], qubit_mapp hml[-1].append([tmp, 1]) hml[-1].append([tmpdag, -1]) - dummpy_op = BosonicOperator(np.asarray(hml), basis) + dummpy_op = BosonicOperator(np.asarray(hml, dtype=object), basis) qubit_op = dummpy_op.mapping(qubit_mapping) if len(qubit_op.paulis) == 0: qubit_op = None diff --git a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py index d1e445c938..4ec281dd35 100644 --- a/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py +++ b/qiskit/chemistry/drivers/gaussiand/gaussian_log_driver.py @@ -14,17 +14,13 @@ from typing import Union, List import logging -from subprocess import Popen, PIPE -from shutil import which from qiskit.chemistry import QiskitChemistryError -from .gaussiandriver import GAUSSIAN_16, GAUSSIAN_16_DESC +from .gaussian_utils import check_valid, run_g16 from .gaussian_log_result import GaussianLogResult logger = logging.getLogger(__name__) -G16PROG = which(GAUSSIAN_16) - class GaussianLogDriver: """ Gaussian™ 16 log driver. @@ -62,16 +58,16 @@ def __init__(self, jcf: Union[str, List[str]]) -> None: @staticmethod def _check_valid(): - if G16PROG is None: - raise QiskitChemistryError( - "Could not locate {} executable '{}'. Please check that it is installed correctly." - .format(GAUSSIAN_16_DESC, GAUSSIAN_16)) + check_valid() def run(self) -> GaussianLogResult: """ Runs the driver to produce a result given the supplied job control file. Returns: A log file result. + + Raises: + QiskitChemistryError: Missing output log """ # The job control file, needs to end with a blank line to be valid for # Gaussian to process it. We simply add the blank line here if not. @@ -83,48 +79,8 @@ def run(self) -> GaussianLogResult: cfg.replace('\r', '\\r').replace('\n', '\\n')) logger.debug('User supplied job control file\n%s', cfg) - return GaussianLogDriver._run_g16(cfg) - - @staticmethod - def _run_g16(cfg: str) -> GaussianLogResult: - - # Run Gaussian 16. We capture stdout and if error log the last 10 lines that - # should include the error description from Gaussian - process = None - try: - process = Popen(GAUSSIAN_16, stdin=PIPE, stdout=PIPE, universal_newlines=True) - stdout, _ = process.communicate(cfg) - process.wait() - except Exception as ex: - if process is not None: - process.kill() - - raise QiskitChemistryError('{} run has failed'.format(GAUSSIAN_16_DESC)) from ex - - if process.returncode != 0: - errmsg = "" - if stdout is not None: - lines = stdout.splitlines() - start = 0 - if len(lines) > 10: - start = len(lines) - 10 - for i in range(start, len(lines)): - logger.error(lines[i]) - errmsg += lines[i] + "\n" - raise QiskitChemistryError( - '{} process return code {}\n{}'.format( - GAUSSIAN_16_DESC, process.returncode, errmsg)) - - alltext = "" - if stdout is not None: - lines = stdout.splitlines() - for line in lines: - alltext += line + "\n" - - if not alltext: + all_text = run_g16(cfg) + if not all_text: raise QiskitChemistryError("Failed to capture log from stdout") - if logger.isEnabledFor(logging.DEBUG): - logger.debug("Gaussian output:\n%s", alltext) - - return GaussianLogResult(alltext) + return GaussianLogResult(all_text) From da221021bab30929d64f160b5db54d83f087c918 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 24 Sep 2020 13:24:35 +0200 Subject: [PATCH 45/50] applied suggestions from code review --- .../components/variational_forms/chc.py | 54 ++++++++++++------- .../components/variational_forms/uvcc.py | 28 ++++++++-- 2 files changed, 58 insertions(+), 24 deletions(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index 5fb41f45bd..c016a4c9a8 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -36,41 +36,57 @@ class CHC(VariationalForm): with the number of excitations. """ - def __init__(self, num_qubits: int, depth: int = 1, ladder: bool = False, + def __init__(self, num_qubits: Optional[int] = None, reps: int = 1, ladder: bool = False, excitations: Optional[List[List[int]]] = None, - entangler_map: Optional[List[int]] = None, - entanglement: str = 'full', + entanglement: Union[str, List[int]] = 'full', initial_state: Optional[InitialState] = None) -> None: """ Args: num_qubits: - depth: + reps: ladder: excitations: - entangler_map: entanglement: initial_state: """ super().__init__() self._num_qubits = num_qubits - self._depth = depth + self._reps = reps self._excitations = None self._entangler_map = None self._initial_state = None self._ladder = ladder - self._num_parameters = len(excitations)*depth + self._num_parameters = len(excitations) * reps self._excitations = excitations self._bounds = [(-np.pi, np.pi)] * self._num_parameters self._num_qubits = num_qubits - if entangler_map is None: + if isinstance(entanglement, str): self._entangler_map = VariationalForm.get_entangler_map(entanglement, num_qubits) else: - self._entangler_map = VariationalForm.validate_entangler_map(entangler_map, num_qubits) + self._entangler_map = VariationalForm.validate_entangler_map(entanglement, num_qubits) self._initial_state = initial_state self._support_parameterized_circuit = True + @property + def num_qubits(self) -> int: + """Number of qubits of the variational form. + + Returns: + int: An integer indicating the number of qubits. + """ + return self._num_qubits + + @num_qubits.setter + def num_qubits(self, num_qubits: int) -> None: + """Set the number of qubits of the variational form. + + Args: + num_qubits: An integer indicating the number of qubits. + """ + self._num_qubits = num_qubits + def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], q: Optional[QuantumRegister] = None) -> QuantumCircuit: """ @@ -99,7 +115,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param circuit = QuantumCircuit(q) count = 0 - for _ in range(self._depth): + for _ in range(self._reps): for idx in self._excitations: if len(idx) == 2: @@ -107,8 +123,8 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param i = idx[0] r = idx[1] - circuit.u1(-parameters[count] / 4 + np.pi / 4, q[i]) - circuit.u1(-parameters[count] / 4 - np.pi / 4, q[r]) + circuit.p(-parameters[count] / 4 + np.pi / 4, q[i]) + circuit.p(-parameters[count] / 4 - np.pi / 4, q[r]) circuit.h(q[i]) circuit.h(q[r]) @@ -119,7 +135,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param else: circuit.cx(q[i], q[r]) - circuit.u1(parameters[count], q[r]) + circuit.p(parameters[count], q[r]) if self._ladder: for qubit in range(r, i, -1): @@ -130,8 +146,8 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param circuit.h(q[i]) circuit.h(q[r]) - circuit.u1(-parameters[count] / 4 - np.pi / 4, q[i]) - circuit.u1(-parameters[count] / 4 + np.pi / 4, q[r]) + circuit.p(-parameters[count] / 4 - np.pi / 4, q[i]) + circuit.p(-parameters[count] / 4 + np.pi / 4, q[r]) elif len(idx) == 4: @@ -140,7 +156,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param j = idx[2] s = idx[3] # pylint: disable=locally-disabled, invalid-name - circuit.u1(-np.pi / 2, q[r]) + circuit.p(-np.pi / 2, q[r]) circuit.h(q[i]) circuit.h(q[r]) @@ -161,7 +177,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param else: circuit.cx(q[j], q[s]) - circuit.u1(parameters[count], q[s]) + circuit.p(parameters[count], q[s]) if self._ladder: for qubit in range(s, j, -1): @@ -182,8 +198,8 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param circuit.h(q[j]) circuit.h(q[s]) - circuit.u1(-parameters[count] / 2 + np.pi / 2, q[i]) - circuit.u1(-parameters[count] / 2 + np.pi, q[r]) + circuit.p(-parameters[count] / 2 + np.pi / 2, q[i]) + circuit.p(-parameters[count] / 2 + np.pi, q[r]) else: raise ValueError('Limited to single and double excitations, ' diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index be829fc648..fe970deccc 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -42,7 +42,7 @@ class UVCC(VariationalForm): def __init__(self, num_qubits: int, basis: List[int], degrees: List[int], - depth: int = 1, + reps: int = 1, excitations: Optional[List[List[List[int]]]] = None, initial_state: Optional[InitialState] = None, qubit_mapping: str = 'direct', @@ -56,7 +56,7 @@ def __init__(self, num_qubits: int, with 4 modals per mode basis = [4,4,4] degrees: degree of excitation to be included (for single and double excitations degrees=[0,1]) - depth: number of replica of basic module + reps: number of replica of basic module excitations: The excitations to be included in the circuit. If not provided the default is to compute all singles and doubles. initial_state: An initial state object. @@ -70,7 +70,7 @@ def __init__(self, num_qubits: int, self._num_qubits = num_qubits self._num_modes = len(basis) self._basis = basis - self._depth = depth + self._reps = reps self._initial_state = initial_state self._qubit_mapping = qubit_mapping self._num_time_slices = num_time_slices @@ -95,7 +95,7 @@ def _build_hopping_operators(self): task_args=(self._basis, 'direct'), num_processes=aqua_globals.num_processes) hopping_ops = [qubit_op for qubit_op in results if qubit_op is not None] - num_parameters = len(hopping_ops) * self._depth + num_parameters = len(hopping_ops) * self._reps return hopping_ops, num_parameters @@ -138,6 +138,24 @@ def _build_hopping_operator(index: List[List[int]], basis: List[int], qubit_mapp return qubit_op + @property + def num_qubits(self) -> int: + """Number of qubits of the variational form. + + Returns: + int: An integer indicating the number of qubits. + """ + return self._num_qubits + + @num_qubits.setter + def num_qubits(self, num_qubits: int) -> None: + """Set the number of qubits of the variational form. + + Args: + num_qubits: An integer indicating the number of qubits. + """ + self._num_qubits = num_qubits + def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], ParameterVector], q: Optional[QuantumRegister] = None) -> QuantumCircuit: """Construct the variational form, given its parameters. @@ -172,7 +190,7 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param results = parallel_map(UVCC._construct_circuit_for_one_excited_operator, [(self._hopping_ops[index % num_excitations], parameters[index]) - for index in range(self._depth * num_excitations)], + for index in range(self._reps * num_excitations)], task_args=(q, self._num_time_slices), num_processes=aqua_globals.num_processes) for qc in results: From e8121c8e2af1b81a4b871d14da301b309885d5f2 Mon Sep 17 00:00:00 2001 From: Pauline Ollitrault Date: Thu, 24 Sep 2020 13:30:32 +0200 Subject: [PATCH 46/50] added docstring --- qiskit/chemistry/components/variational_forms/chc.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index c016a4c9a8..dd977fc8e1 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -43,12 +43,12 @@ def __init__(self, num_qubits: Optional[int] = None, reps: int = 1, ladder: bool """ Args: - num_qubits: - reps: - ladder: - excitations: - entanglement: - initial_state: + num_qubits: number of qubits + reps: number of replica of basic module + ladder: use ladder of CNOTs between to indices in the entangling block + excitations: indices corresponding to the excitations to include in the circuit + entanglement: physical connections between the qubits + initial_state: an initial state object """ super().__init__() From 7aaf89c3dfcc0e3c27e20853883f1ff786d29ab6 Mon Sep 17 00:00:00 2001 From: Manoel Marques Date: Thu, 24 Sep 2020 10:25:20 -0400 Subject: [PATCH 47/50] fix lint --- test/chemistry/test_chc_vscf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/chemistry/test_chc_vscf.py b/test/chemistry/test_chc_vscf.py index 7de5dcbf1c..4303c100f3 100644 --- a/test/chemistry/test_chc_vscf.py +++ b/test/chemistry/test_chc_vscf.py @@ -64,7 +64,7 @@ def test_chc_vscf(self): num_qubits = sum(basis) uvcc_varform = UVCC(num_qubits, basis, [0, 1]) excitations = uvcc_varform.excitations_in_qubit_format() - chc_varform = CHC(num_qubits, ladder=False, depth=1, excitations=excitations, + chc_varform = CHC(num_qubits, ladder=False, excitations=excitations, initial_state=init_state) backend = BasicAer.get_backend('statevector_simulator') From 2de81d81503ecb968bd519c8935406382c802623 Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 25 Sep 2020 17:11:17 -0400 Subject: [PATCH 48/50] Add test to check num qubits has been set --- qiskit/chemistry/components/variational_forms/chc.py | 6 ++++++ qiskit/chemistry/components/variational_forms/uvcc.py | 5 +++++ 2 files changed, 11 insertions(+) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index dd977fc8e1..ea8841b2fa 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -101,12 +101,18 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param Raises: ValueError: the number of parameters is incorrect. + ValueError: if num_qubits has not been set and is still None ValueError: only supports single and double excitations at the moment. """ if len(parameters) != self._num_parameters: raise ValueError('The number of parameters has to be {}'.format(self._num_parameters)) + if self._num_qubits is None: + raise ValueError('The number of qubits is None and must be set before the circuit ' + 'can be created.') + + if q is None: q = QuantumRegister(self._num_qubits, name='q') if self._initial_state is not None: diff --git a/qiskit/chemistry/components/variational_forms/uvcc.py b/qiskit/chemistry/components/variational_forms/uvcc.py index fe970deccc..061b146e5e 100644 --- a/qiskit/chemistry/components/variational_forms/uvcc.py +++ b/qiskit/chemistry/components/variational_forms/uvcc.py @@ -169,11 +169,16 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param Raises: ValueError: the number of parameters is incorrect. + ValueError: if num_qubits has not been set and is still None """ if len(parameters) != self._num_parameters: raise ValueError('The number of parameters has to be {}'.format(self._num_parameters)) + if self._num_qubits is None: + raise ValueError('The number of qubits is None and must be set before the circuit ' + 'can be created.') + if q is None: q = QuantumRegister(self._num_qubits, name='q') if self._initial_state is not None: From e4d7ec2c5a7e56f519871a2491461aacc0032474 Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 25 Sep 2020 17:14:35 -0400 Subject: [PATCH 49/50] Remove blank line --- qiskit/chemistry/components/variational_forms/chc.py | 1 - 1 file changed, 1 deletion(-) diff --git a/qiskit/chemistry/components/variational_forms/chc.py b/qiskit/chemistry/components/variational_forms/chc.py index ea8841b2fa..1e642a7f6a 100644 --- a/qiskit/chemistry/components/variational_forms/chc.py +++ b/qiskit/chemistry/components/variational_forms/chc.py @@ -112,7 +112,6 @@ def construct_circuit(self, parameters: Union[np.ndarray, List[Parameter], Param raise ValueError('The number of qubits is None and must be set before the circuit ' 'can be created.') - if q is None: q = QuantumRegister(self._num_qubits, name='q') if self._initial_state is not None: From fe88771eabbbcfdeaa60909f29a081feb76391c1 Mon Sep 17 00:00:00 2001 From: woodsp Date: Fri, 25 Sep 2020 17:19:01 -0400 Subject: [PATCH 50/50] Replace vscf 'u3' gate use (which will be deprecated) by 'u' --- qiskit/chemistry/components/initial_states/vscf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/qiskit/chemistry/components/initial_states/vscf.py b/qiskit/chemistry/components/initial_states/vscf.py index 04869eb306..36c1233262 100644 --- a/qiskit/chemistry/components/initial_states/vscf.py +++ b/qiskit/chemistry/components/initial_states/vscf.py @@ -85,7 +85,7 @@ def construct_circuit(self, mode: str = 'circuit', register: QuantumRegister = N quantum_circuit = QuantumCircuit(register) for qubit_idx, bit in enumerate(self._bitstr[::-1]): if bit: - quantum_circuit.u3(np.pi, 0.0, np.pi, register[qubit_idx]) + quantum_circuit.u(np.pi, 0.0, np.pi, register[qubit_idx]) return quantum_circuit else: raise ValueError('Mode should be either "vector" or "circuit"')